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+SMILES,Description,IUPAC name
+COC1=CC(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2,"The molecule is an isoflavonoid.
+The molecule is a natural product found in Dalbergia candenatensis, Cyclolobium brasiliense, and Dalbergia odorifera with data available.","2-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione"
+CCOC(=O)CC(C)(C)C(C)C,"The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of 3,3,4-trimethylpentanoic acid with ethanol. It has a role as a metabolite.","ethyl 3,3,4-trimethylpentanoate"
+COC1=C(C=C(C=C1)C[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)O,"The molecule is one of the first vascular targeting drugs to be tested in patients. This drug was originally isolated from the African Bush Willow. The first studies in patients with this drug were aimed at finding out whether it can be safely given to patients, what side effects it produces and whether it can actually shut down the blood supply to human tumours.
+The molecule is a natural product found in Combretum caffrum and Combretum erythrophyllum with data available.","5-[(2S)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol"
+CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45,"The molecule is a monoterpenoid indole alkaloid with formula C19H24N2. It is isolated from the flowering plant genus, Tabernaemontana and exhibits anti-addictive properties. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a plant metabolite and a oneirogen. It is an indole alkaloid fundamental parent, an organic heteropentacyclic compound, a monoterpenoid indole alkaloid and a tertiary amino compound. It is a conjugate base of an ibogamine(1+).
+The molecule is a natural product found in Tabernaemontana citrifolia, Tabernanthe iboga, and other organisms with data available.","(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene"
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O,"The molecule is an N-acylserotonin obtained by formal condensation of the carboxy group of arachidonic acid with the primary amino group of serotonin. It has a role as a human metabolite, a signalling molecule, an antioxidant, an anti-inflammatory agent, an anticonvulsant, a capsaicin receptor antagonist and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a member of phenols and a N-acylserotonin. It is functionally related to an arachidonic acid.","(5Z,8Z,11Z,14Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]icosa-5,8,11,14-tetraenamide"
+C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C[C@H](C)O,"The molecule is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hepta-1,3,5-trien-1-yl group at position 3, a [3-hydroxybutanoyl]oxy group at position 7, a methyl group at position 7 and oxo groups at positions 6 and 8 respectively (the 3S,7S stereoisomer). A fungal metabolite, it is isolated from the fermentation broth of Penicillium solitum strain CT2108 and exhibits inhibitory activity against fatty acid synthase as well as fungicidal activity. It has a role as an antimicrobial agent, an antifungal agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor and a Penicillium metabolite. It is an azaphilone, a carboxylic ester, an enone, a cyclic ether, a member of isochromenes and a secondary alcohol.
+The molecule is a natural product found in Penicillium solitum with data available.","[(7S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxoisochromen-7-yl] (3S)-3-hydroxybutanoate"
+C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)NC3=CC=CC=N3,"The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from biphenyl-4-ylacetic acid with the amino group of 2-aminopyridine. Used for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a monocarboxylic acid amide, a member of pyridines and a member of biphenyls. It is functionally related to a biphenyl-4-ylacetic acid.",2-(4-phenylphenyl)-N-pyridin-2-ylacetamide
+CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O,"The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (6''-O-p-coumaroyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a cinnamate ester. It is functionally related to a trans-4-coumaric acid.
+The molecule is a natural product found in Myrcia multiflora with data available.","[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(2,5-dihydroxyphenyl)-5-hydroxy-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate"
+CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C)O)O,"The molecule is an aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin and a metabolite. It is a member of catechols and an aromatic ether.
+The molecule is a natural product found in Aspergillus austroafricanus, Aspergillus violaceus, and Aspergillus versicolor with data available.","3-(2,3-dihydroxy-5-methylphenoxy)-5-methylbenzene-1,2-diol"
+CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C,"The molecule is a sesquiterpenoid. It has a role as a metabolite.
+The molecule is a natural product found in Metasequoia glyptostroboides, Juniperus chinensis, and other organisms with data available.","(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid"
+COC1=CC=C(C=C1)CC(C#N)/C(=C/C2=CC=C(C=C2)OC)/C#N,"The molecule is a dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 4-methoxybenzylidene groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a monomethoxybenzene and a dinitrile.",(3Z)-2-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
+C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,"The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has a role as an immunomodulator and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxy monocarboxylic acid. It is a conjugate acid of a glycyrrhetinate. It derives from a hydride of an oleanane.
+Enoxolone (glycyrrhetic acid) has been investigated for the basic science of Apparent Mineralocorticoid Excess (AME).
+The molecule is a natural product found in Glycyrrhiza, Echinopora lamellosa, and other organisms with data available.
+The molecule is a pentacyclic triterpenoid aglycone metabolite of glycyrrhizin, which is a product of the plant Glycyrrhiza glabra (licorice), with potential expectorant, and gastrokinetic activities.  After administration, enoxolone inhibits the metabolism of prostaglandins by both 15-hydroxyprostaglandin dehydrogenase [NAD(+)] and prostaglandin reductase 2. Therefore, this agent potentiates the activity of prostaglandin E2 and F2alpha, which inhibits gastric secretion while stimulating pancreatic secretion and the secretion of intestinal and respiratory mucus, leading to increased intestinal motility and antitussive effects. Additionally, this agent inhibits 11 beta-hydroxysteroid dehydrogenase and other enzymes involved in the conversion of cortisol to cortisone in the kidneys.
+The molecule is used topically for allergic or infectious skin inflammation and orally for its aldosterone effects in electrolyte regulation.","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid"
+C[C@@H]([C@@H](/C=C/C=C/C1=C(C(=CC=C1)O)CO)O)O,"The molecule is a hydroxybenzyl alcohol that is pyriculariol in which the aldehyde goup has been reduced to the corresponding alcohol. It has a role as a fungal metabolite. It is a heptaketide, an aromatic primary alcohol, a hydroxybenzyl alcohol, a secondary allylic alcohol and a homoallylic alcohol.","(2S,3R,4E,6E)-7-[3-hydroxy-2-(hydroxymethyl)phenyl]hepta-4,6-diene-2,3-diol"
+CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1,"The molecule is a member of carbazoles.
+The molecule is a natural product found in Strychnos icaja, Strychnos wallichiana, and Strychnos nux-vomica with data available.","(1S,10S,22R,23R,24S)-15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione"
+C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3C[C@@H]([C@](C4)(C(=C)[C@H]5O)O)O)C(=O)O)OC2=O)O,"The molecule is a natural product found in Prunus cerasus, Prunus persica var. nucipersica, and Prunus persica with data available.","(1R,2R,4S,5S,7S,8R,9S,10R,11S,12S)-4,5,7,12-tetrahydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid"
+C(CCCCCCCC(=O)O)CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,The molecule is a beta-D-glucoside resulting from the formal condensation of the omega-hydroxy group of 16-hydroxyhexadecanoic acid (16-hydroxypalmitic acid) with beta-D-glucose. It is functionally related to a 16-hydroxyhexadecanoic acid. It is a conjugate acid of a 16-(beta-D-glucopyranosyloxy)hexadecanoate.,"16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoic acid"
+C1=C(C(=O)ON1)C[C@@H](C(=O)O)N,"The molecule is a member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group. It has a role as a plant metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a 3-(5-oxoisoxazolin-4-yl)-L-alanine zwitterion.","(2S)-2-amino-3-(5-oxo-2H-1,2-oxazol-4-yl)propanoic acid"
+C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C,"The molecule is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid and an ergostanoid.
+The molecule is a natural product found in Aspergillus awamori, Azadirachta indica, and other organisms with data available.","(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol"
+CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)C,The molecule is a cyclosporin A derivative that is cyclosporin A in which residues 4 and 9 (both N-methylleucine) have undergone oxidation so as to introduce a hydroxy group at position 4 (the carbon bearing the two methyl groups) in each case. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It is functionally related to a cyclosporin A metabolite M1.,"(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9,24-bis(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18-bis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone"
+C/C(=C/CNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO,The molecule is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-7. It has a role as a plant metabolite. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosylzeatin.,"(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-[[(Z)-4-hydroxy-3-methylbut-2-enyl]amino]purin-7-yl]oxane-3,4,5-triol"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O,The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It is functionally related to an oct-7-en-1-ol.,"N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C[C@H]1CC[C@@H]2[C@H]1C(OC=C2C)O,"The molecule is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aR,7S,7aS)-diastereomer. It has a role as a pheromone and a plant metabolite. It is a cyclopentapyran, an iridoid monoterpenoid and a lactol.","(4aR,7S,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol"
+CC1=C(C2=CC=CC=C2C(=C1)O)O,"The molecule is a naphthalene-1,4-diol having a methyl substituent at the 2-position. It is a member of naphthalenediols, a member of methylnaphthalenes and a naphthohydroquinone. It is functionally related to a naphthalene-1,4-diol.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).","2-methylnaphthalene-1,4-diol"
+CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C,"The molecule is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite.
+The molecule is a natural product found in Allium wallichii, Ammi visnaga, and other organisms with data available.
+The molecule is found in anise. Imperatorin is present in Aegle marmelos (bael fruit) and seeds of Pastinaca sativa (parsnip).Imperatorin is a furocoumarin and a phytochemical that has been isolated from Urena lobata L. (Malvaceae). It is biosynthesized from umbelliferone, a coumarin derivative.
+
+Imperatorin has been shown to exhibit anti-hypertrophic and anti-convulsant functions (A7784, A7785).
+
+Imperatorin belongs to the family of Furanocoumarins. These are polycyclic aromatic compounds containing a furan ring fused to a coumarin moeity.","9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one"
+CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O,"The molecule is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid. It is functionally related to an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.","(6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoic acid"
+CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O,The molecule is a methyluridine that consists of uridine bearing a single methyl substituent located at position O-2' on the ribose ring.,"1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione"
+C1C[C@H](N(C1)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)N)C(=O)O,"The molecule is a tetrapeptide composed of L-serine, L-aspartic acid, L-lysine, and L-proline joined in sequence by peptide linkages. It is functionally related to a L-aspartic acid, a L-lysine, a L-serine and a L-proline.",(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
+CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C(=O)O)O)O,The molecule is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. It is an omega-carboxyacyl-CoA and a 3-hydroxyacyl-CoA. It is functionally related to a malic acid. It is a conjugate acid of a 3-carboxy-3-hydroxypropanoyl-CoA(5-).,"4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-hydroxy-4-oxobutanoic acid"
+C1CCNC(=O)C(C1)N,The molecule is an amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. It is a member of caprolactams and an amino acid amide. It is functionally related to an epsilon-caprolactam.,3-aminoazepan-2-one
+C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C)\C(C)C,"The molecule is a 3beta-sterol that is 5alpha-stigmasta-7,24(28)-dien-3beta-ol which is substituted at the 4alpha position by a hydroxymethyl group and in which the 24(28) double bond has Z configuration. It is a 3beta-sterol, a member of phytosterols and a Delta(7)-sterol. It is functionally related to a (Z)-24-ethylidenelophenol.","(3S,4R,5S,9R,10S,13R,14R,17R)-4-(hydroxymethyl)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol"
+C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C,"The molecule is a 3beta-sterol that is 24-methylidenelophenol in which the methyl group at position 4 has been oxidised to the corresponding hydroxymethyl group. It is a 3beta-hydroxy steroid, a 3beta-sterol and a Delta(7)-sterol. It is functionally related to a 24-methylidenelophenol. It derives from a hydride of a stigmastane.","(3S,4R,5S,9R,10S,13R,14R,17R)-4-(hydroxymethyl)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O,"The molecule is an amino disaccharide (1,4'-bisphosphorylated glucosamine disaccharide) corresponding to the carbohydrate portion of E. coli J-5 lipid A. It is an amino disaccharide and an oligosaccharide phosphate.","[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] dihydrogen phosphate"
+CC/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCCCC(=O)[O-])O,"The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (13R)-hydroxy-(7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an intermediate in 13-series resolvins biosynthesis from DPA (omega-3). It has a role as a human xenobiotic metabolite and a mouse metabolite. It is functionally related to a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoic acid.","(7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosa-7,10,14,16,19-pentaenoate"
+CCC(/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])OO)O,"The molecule is an icosanoid anion that is the conjugate base of (5S)-hydroperoxy-18-hydroxy-EPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (5S)-hydroperoxy-18-hydroxy-EPE.","(5S,6E,8Z,11Z,14Z,16E)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoate"
+C(CCC(=O)[O-])C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)[O-])O)O,The molecule is a leukotriene anion that is the conjugate base of 20-hydroxy-20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a dicarboxylic acid dianion and a leukotriene anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4.,"(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioate"
+C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O,"The molecule is an aryl sulfate that is indoxyl in which the hydroxyl hydrogen is substituted by a sulfo group. It has a role as a human metabolite. It is a member of indoles and an aryl sulfate. It is functionally related to an indoxyl. It is a conjugate acid of an indoxyl sulfate(1-).
+The molecule is a natural product found in Isatis tinctoria, Cissus discolor, and other organisms with data available.
+The molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
+The molecule is a dietary protein metabolite, and also the metabolite of the common amino acid tryptophan. Indoxyl sulfate is a circulating uremic toxin stimulating glomerular sclerosis and interstitial fibrosis. Indoxyl sulfate is one of the well known substances of a group of protein-bound uremic retention solutes. Indoxyl sulfate increases the rate of progression of renal failure. In plasma, indoxyl sulfate is a protein-bound uremic solute that induces endothelial dysfunction by inhibiting endothelial proliferation and migration in vitro. Some studies suggest that indoxyl sulfate is also involved in oxidative stress. In hemodialyzed patients, serum levels of indoxyl sulfate are associated with levels of pentosidine, a marker of carbonyl and oxidative stress; in vitro, indoxyl sulfate increases reactive oxygen species (ROS) production in tubular cells, and increases NAD(P)H oxidase activity in endothelial cells. Indoxyl sulfate impairs osteoblst function and induces abnormalities of bone turnover. Indoxyl sulfate strongly decreases the levels of glutathione, one of the most active antioxidant systems of the cell. (A3273, A3274, A3275, A3276).
+The molecule is seen in Hartnup disease from the bacterial degradation of unabsorbed tryptophan.",1H-indol-3-yl hydrogen sulfate
+CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O,"The molecule is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a tertiary alcohol and a taxane diterpenoid.
+The molecule is a natural product found in Taxus wallichiana and Taxus sumatrana with data available.","[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate"
+CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is octadecanoyl. It has a role as a mouse metabolite. It is functionally related to an octadecanoic acid.,"N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide"
+C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O,"The molecule is an iridoid monoterpenoid that is the methyl ester of 7-deoxyloganetic acid. It has a role as a plant metabolite. It is a cyclopentapyran, an iridoid monoterpenoid, a methyl ester and a lactol. It is functionally related to a 7-deoxyloganetic acid.","methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate"
+CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)OC,"The molecule is a member of phenols and a member of methoxybenzenes.
+The molecule is a natural product found in Betula platyphylla var. japonica with data available.","2,6-ditert-butyl-4-methoxyphenol"
+CN\1C2=CC=CC=C2S/C1=C\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-],The molecule is a C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-1(2+).,"trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium;diiodide"
+C(C(=O)N)(N)O,The molecule is the active antiviral metabolite of tri-peptide glycyl-prolyl-glycine-amide (GPG-NH2). αHGA inhibits the replication of HIV-1 in vitro by interfering with the capsid formation. It also has an effect on viral gp160 envelope protein.,2-amino-2-hydroxyacetamide
+C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O,"The molecule is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antiplasmodial drug, a trypanocidal drug and an antileishmanial agent. It is an isoquinoline alkaloid, a member of naphthols, a methoxynaphthalene, an aromatic ether, a member of methylnaphthalenes, a biaryl and a member of isoquinolines.Ancistrotanzanine A is a natural product found in Ancistrocladus tanzaniensis with data available.","2-[(3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-5-yl]-8-methoxy-3-methylnaphthalen-1-ol"
+C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\CO)C)OC(=O)/C=C/C5=CC=CC=C5,"The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is an epoxide, a lathyrane diterpenoid and a cinnamate ester.","[(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] (E)-3-phenylprop-2-enoate"
+CC[C@H](C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)[C@H](CC)OC(=O)C)CC(O2)C(C)(C)O,"The molecule is a furanocoumarin, a member of phenols, a tertiary alcohol and an acetate ester. It has a role as a metabolite and an antineoplastic agent.","[(1S)-1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-6-[(2S)-2-methylbutanoyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-4-yl]propyl] acetate"
+CC[C@H](C)CC/C=C/C=C(\C)/[C@H](C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O)O,"The molecule is a papulacandin that is papulacandin A in which the 6-O-acylgalactosyl group is replaced by a hydrogen. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a monosaccharide derivative and an organic heterotricyclic compound.","[(3S,3'R,4'S,5'R,6'R)-3',4,5',6-tetrahydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate"
+CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C,"The molecule is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a plant metabolite, a fungicide and a volatile oil component. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes.","(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol"
+C1OC2=C(O1)C=C(C=C2)C3=CC4=C(O3)C=CC(=C4)CCCO,"The molecule is a member of the class of 1-benzofurans that is egonol in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a primary alcohol. It is functionally related to an egonol. It derives from a hydride of a 1-benzofuran.
+The molecule is a natural product found in Styrax agrestis, Styrax perkinsiae, and other organisms with data available.","3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol"
+CCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O,"The molecule is a polyketide isolated from the bark of Asimina triloba. It has been shown to exhibit cytotoxicity in the NCI human tumor cell line screen. It has a role as a plant metabolite and an antineoplastic agent. It is a polyketide, a butenolide and a triol.
+The molecule is a natural product found in Asimina triloba and Eurytides marcellus with data available.","(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one"
+C/C(=C\C(=O)OC)/CC[C@H]1[C@](O1)(C)CC[C@@H]2C(O2)(C)C,"The molecule is a juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised. It has a role as an animal metabolite. It is a juvenile hormone, an epoxide and a fatty acid methyl ester. It is functionally related to a methyl farnesoate.","methyl (E)-5-[(2S,3S)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-2-enoate"
+CC(C)CCCCCCCCCCCCCCCCCO,The molecule is a long-chain primary fatty alcohol that is nonadecan-1-ol substituted by a methyl group at position 18. It derives from a hydride of a nonadecane.,18-methylnonadecan-1-ol
+CCCCCCCCCCCCCCCCOC[C@H](CO)O,The molecule is a 1-n-hexadecyl analogue of an optically active alkylglycerol compound. It is a 1-O-alkyl-sn-glycerol and a 1-O-palmitylglycerol. It is functionally related to a glycerol.,"(2S)-3-hexadecoxypropane-1,2-diol"
+CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@]4(C5=CC(=C(C=C5CCN4)O)OC)O)OC)O,"The molecule is an isoquinoline alkaloid that is emetan substituted by methoxy groups at positions 7' and 11 and hydroxy groups at positions 1', 6' and 10'. Isolated from Psychotria klugii, it exhibits antileishmanial and antiplasmodial activities. It has a role as a metabolite, an antileishmanial agent and an antiplasmodial drug. It is an isoquinoline alkaloid, a pyridoisoquinoline, an isoquinolinol and a tertiary alcohol. It derives from a hydride of an emetan.","(1S)-1-[[(2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol"
+C(CCCCCC(=O)O)CCCCCC(=O)O,"The molecule is an alpha,omega-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11. It has a role as a metabolite.
+The molecule is a natural product found in Arabidopsis thaliana and Trypanosoma brucei with data available.",tridecanedioic acid
+CC(=CCC1=C2C(=CC3=C1O[C@@H](CC3=O)C4=C(C(=CC(=C4O)O)C5=C(C=C(C=C5)O)O)O)C=CC(O2)(C)C)C,"The molecule is an extended flavonoid that consists of (2S)-flavanone substituted by hydroxy groups at positions 2', 3', and 6', a 2,4-dihyroxyphenyl group at position 5', a prenyl group at position 8 and a gem-dimethylpyran ring fused across positions 6 and 7. It has a role as a metabolite. It is a trihydroxyflavanone, an extended flavonoid, a member of resorcinols and a pyranochromane.","(8S)-8-[3-(2,4-dihydroxyphenyl)-2,5,6-trihydroxyphenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)COC(=O)C)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,"The molecule is a natural product found in Harpagophytum procumbens, Tecoma stans var. velutina, and Penstemon centranthifolius with data available.","[(2R,3R,4R,5R,6R)-2-(acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate"
+[240Pu],"The molecule is an element with the symbol Pu and atomic number 94. It is a rare transuranic radioactive element that normally exhibits six allotropes and four oxidation states. It is also a radioactive poison that accumulates in bone marrow. Plutonium-240 has a high rate of spontaneous fission, raising the background neutron radiation of plutonium containing it. Plutonium is graded by proportion of Pu-240. Lower grades are less suited for nuclear weapons and thermal reactors but can fuel fast reactors. Pu-240 is not fissile, but is fertile material like U-238. (L1840)",plutonium-240
+COC1=CC=CC2=C1CCCC2CCCN3CCN(CC3)C4CCCCC4,"The molecule is a member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (sigma2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities. It has a role as an anticoronaviral agent, an antineoplastic agent, an apoptosis inducer and a sigma-2 receptor agonist. It is an aromatic ether, a member of piperazines and a member of tetralins.","1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine"
+[C-]#N.[Ag+],"Silver cyanide appears as a white to gray odorless tasteless powder that darkens on exposure to light. Insoluble in water. Toxic by skin absorption through open wounds, ingestion and inhalation of dust. Toxic oxides of nitrogen are produced in fires.",unknown
+C1=CC(=CC=C1N(CCI)CCI)O,The molecule is a phenol mustard glutamate prodrug which induces apoptosis by cross-linking DNA and with potential use in Antibody Directed Enzyme Prodrug Therapy (ADEPT). (NCI),4-[bis(2-iodoethyl)amino]phenol
+C1=CNN=C1,"The molecule is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.
+The molecule is a natural product found in Glycyrrhiza glabra with data available.
+The molecule is a heterocyclic organic compound characterized by a ring structure composed of three carbon atoms and two nitrogen atoms in adjacent positions, with the molecular formula C3H4N2.",1H-pyrazole
+CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.O.O.O.[Cl-],"Methylene blue trihydrate appears as odorless or almost odorless dark green crystals with bronze luster or dark green crystalline powder. pH (1% solution in water) 3 to 4.5. (NTP, 1992)
+The molecule is a synthetic basic dye. Methylene blue stains to negatively charged cell components like nucleic acids; when administered in the lymphatic bed of a tumor during oncologic surgery, methylene blue may stain lymph nodes draining from the tumor, thereby aiding in the visual localization of tumor sentinel lymph nodes. When administered intravenously in low doses, this agent may convert methemoglobin to hemoglobin.
+The molecule is used as a bacteriologic stain and as an indicator. It inhibits GUANYLATE CYCLASE, and has been used to treat cyanide poisoning and to lower levels of METHEMOGLOBIN.",[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride;trihydrate
+CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)O[C@H]5[C@@H](OC6=C5C7=C(C(=C6)O)C(=O)C8=C(O7)C(=C(C=C8)O)O)C(C)(C)O)O)C,"The molecule is a member of the class of pyranoxanthones isolated from Hypericum japonicum. It has been found to exhibit inhibitory activity against platelet-activating factor (PAF)-induced hypertension. It has a role as an antineoplastic agent. It is a member of pyranoxanthones and a polyphenol.
+The molecule is a natural product found in Hypericum japonicum with data available.","6,11-dihydroxy-3,3-dimethyl-10-[[(1R,2R)-5,9,10-trihydroxy-2-(2-hydroxypropan-2-yl)-6-oxo-1,2-dihydrofuro[2,3-c]xanthen-1-yl]oxy]pyrano[2,3-c]xanthen-7-one"
+COC1=C(C=C2/C=C\[C@@H](CCCCC3=CC=C(C=C3)OC1=C2)O)O,"The molecule is a natural product found in Betula platyphylla var. japonica, Betula pendula, and Betula platyphylla with data available.","(8Z,10R)-4-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaene-5,10-diol"
+C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O,"The molecule is an eight-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, Pro and Phe residues joined in sequence. It is an analogue of bradykinin lacking the Arg residue at position 9. It has a role as a bradykinin receptor B2 agonist. It is a conjugate base of a [des-Arg(9)]-bradykinin(1+).",(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
+CC1(C=CC2=C(C=CC(=C2O1)C3=CC4=C(O3)C=C(C=C4)O)O)C,"The molecule is a member of benzofurans.
+The molecule is a natural product found in Erythrina herbacea, Erythrina addisoniae, and other organisms with data available.","8-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylchromen-5-ol"
+COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3O)OC)OC)OC)OC,"The molecule is a pentamethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8, 4' and 5' and a hydroxy group at position 2'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a pentamethoxyflavone and a monohydroxyflavone. It is functionally related to a flavone.","2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxychromen-4-one"
+CCCCCCC/C=C(\C)/[C@H]([C@@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)O)O,"The molecule is a depsipeptide. It has a role as a metabolite.
+The molecule is a natural product found in Lyngbya majuscula, Schizothrix calcicola, and Oscillatoria margaritifera with data available.","(2S)-2-[(2R)-2-[(2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyl]oxy-3-methylbutanoyl]oxypropanoic acid"
+CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC,"The molecule is a highly potent anthelmintic, introduced in 1959 for the treatment of strongyloid worms and whipworms. However, its use is severely limited due to its toxicity. Dithiazanine iodide was associated with eight fatal cases of severe acidosis and shock between 1961 and 1964. Dithiazanine iodide has been withdrawn from the market in countries such as France in Italy, but it may remain available in others.
+The molecule is currently used as a fluorescent dye.","3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole"
+C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C,"The molecule is a 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-androstane.
+The molecule is generated by a 5-alpha reduction of testosterone. Unlike testosterone, DHT cannot be aromatized to estradiol therefore DHT is considered a pure androgenic steroid.
+The molecule is a natural product found in Daphnia magna, Aeromonas veronii, and Homo sapiens with data available.
+The molecule is a potent androgenic metabolite of testosterone. Dihydrotestosterone (DHT) is generated by a 5-alpha reduction of testosterone. Unlike testosterone, DHT cannot be aromatized to estradiol therefore DHT is considered a pure androgenic steroid. -- Pubchem; Dihydrotestosterone (DHT) (INN: androstanolone) is a biologically active metabolite of the hormone testosterone, formed primarily in the prostate gland, testes, hair follicles, and adrenal glands by the enzyme 5-alpha-reductase by means of reducing the alpha 4,5 double-bond. Dihydrotestosterone belongs to the class of compounds called androgens, also commonly called androgenic hormones or testoids. DHT is thought to be approximately 30 times more potent than testosterone because of increased affinity to the androgen receptor. -- Wikipedia.
+The molecule is produced by the action of the enzyme 3-OXO-5-ALPHA-STEROID 4-DEHYDROGENASE.","(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one"
+C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O,"The molecule is a cardenolide glycoside.
+The molecule is a natural product found in Periploca forrestii, Streptocaulon juventas, and Corchorus olitorius with data available.","3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
+C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2,"The molecule is the simplest member of the class of flavones that consists of 4H-chromen-4-one bearing a phenyl substituent at position 2. It has a role as a metabolite and a nematicide.
+The molecule is a natural product found in Grindelia hirsutula, Asphodeline damascena, and other organisms with data available.
+The molecule is a flavonoid that forms the ""backbone"" for many other flavonoids, including the citrus flavonoids rutin, hesperidin, naringin and tangeritin. In studies, quercetin is found to be the most active of the flavonoids, and many medicinal plants owe much of their activity to their high quercetin content. Quercetin has demonstrated significant anti-inflammatory activity because of direct inhibition of several initial processes of inflammation. For example, it inhibits both the manufacture and release of histamine and other allergic/inflammatory mediators. In addition, it exerts potent antioxidant activity and vitamin C-sparing action.",2-phenylchromen-4-one
+CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C,"The molecule is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a primary allylic alcohol and a retinoid.
+The molecule is a natural product found in Hippophae rhamnoides, Syzygium cumini, and other organisms with data available.","3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol"
+C/C(=C\C=C\C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)\C)/C=C/C(C(C)(C)O)OC,"The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an acetate ester, an enone, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate C(1-).","(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid"
+COC(=O)[C@]12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,"The molecule is an organochlorine insecticide and a methyl ester. It has a role as a voltage-gated sodium channel blocker.
+The molecule is an oxadiazine pesticide developed by DuPont that acts against lepidopteran larvae. It is marketed under the names Indoxacarb Technical Insecticide, Steward Insecticide and Avaunt Insecticide. It is also used as the active ingredient in DuPont's line of commercial pesticides: Advion and Arilon.","methyl (4aS)-7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate"
+C[C@@H]1CC[C@@H]2[C@@]3([C@H]1CC[C@]3(CC2(C)C)C)O,"The molecule is a sesquiterpenoid consisting of a tricyclic carbon skeleton functionalised by a tertiary hydroxy group. It is a sesquiterpenoid, a tertiary alcohol and an organic tricyclic compound.
+The molecule is a natural product found in Eriophyllum staechadifolium and Duhaldea cuspidata with data available.","(1S,4S,7S,8R,11R)-2,2,4,8-tetramethyltricyclo[5.3.1.04,11]undecan-11-ol"
+C(C=O)C(C(CO)O)O,"The molecule is a hydroxyaldehyde that is pentanal carrying three hydroxy substituents at positions 3, 4 and 5. It is a deoxypentose, a hydroxyaldehyde and a triol. It derives from a hydride of a pentanal.
+The molecule is a natural product found in Homo sapiens with data available.","3,4,5-trihydroxypentanal"
+C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O,"The molecule is a member of pyrrolizines.
+The molecule is a natural product found in Eupatorium cannabinum, Chromolaena odorata, and other organisms with data available.","[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate"
+C1=CC(=CC2C1O2)Br,"The molecule is an epoxide.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).","3-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene"
+CC(C)(C)NC1=NC(=NC(=N1)N)Cl,"The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine.","2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine"
+C1=CC(=CC=C1/C=C\C(=O)NCCCCN=C(N)N)O,"The molecule is a p-coumaroylagmatine in which the double bond of the coumaroyl component has Z-geochemistry. It is functionally related to a cis-4-coumaric acid. It is a conjugate acid of a (Z)-p-coumaroylagmatine(1+).
+The molecule is a natural product found in Albizia julibrissin and Selaginella moellendorffii with data available.",(Z)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide
+C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C,"The molecule is a diterpenoid derived from sclareol that is responsible for the odour of ambergris (a solid, waxy, flammable substance produced in the digestive system of sperm whales). It is an organic heterotricyclic compound and a diterpenoid.","(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran"
+CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,The molecule is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope.,"(2S,3S,4S,5R)-2-[(2R,3S,4R,5R)-2-[(2R,3S,4S,5S)-5-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol"
+CC[C@H](C)/C=C/C=C/C(=O)O,"The molecule is a medium-chain fatty acid.
+The molecule is a natural product found in Paradendryphiella salina with data available.","(2E,4E,6S)-6-methylocta-2,4-dienoic acid"
+O[Se](=O)(=O)O,"Selenic acid appears as a white crystalline solid. Very corrosive to skin, eyes and mucous membranes. Corrosive to metal. Toxic by skin absorption and by ingestion.
+The molecule is a selenium oxoacid. It is a conjugate acid of a hydrogenselenate.
+The molecule is an organic compound with the chemical formula H2SeO4. It may be found in over-the-counter daily dietary supplements as a source of [DB11135], an essential trace mineral for human health.
+The molecule is a chemical compound of selenium. Selenium is a nonmetal element with the atomic number 34 and the chemical symbol Se. Selenium rarely occurs in its elemental state in nature and is usually found in sulfide ores such as pyrite, partially replacing the sulfur in the ore matrix. It may also be found in silver, copper, lead, and nickel minerals. Though selenium salts are toxic in large amounts, trace amounts of the element are necessary for cellular function in most animals, forming the active center of the enzymes glutathione peroxidase, thioredoxin reductase, and three known deiodinase enzymes. (L620)
+The molecule is the acid form, and inorganic salts of dihydrogen selenium tetraoxide.",selenic acid
+C[C@H]1[C@@H](CC(=O)[C@]2([C@@]13C[C@]4(CCC([C@H]4[C@@H]3CC2)(C)C)C)C)O,"The molecule is a diterpenoid with formula C20H32O2. It is isolated from Penicillium cyclopium and exhibits potent conidiation inducing activity. It has a role as a Penicillium metabolite. It is a carbotetracyclic compound, a diterpenoid, a secondary alcohol and a cyclic ketone.","(1R,2R,3R,6R,9S,10R,14R)-3-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one"
+CC(=O)O.CC(=O)O.O=[U]=O,"Uranyl acetate appears as yellow crystals with a slight odor of vinegar. Density 2.89 g / cm3.
+The molecule is a chemical compound of uranium. It is used as a negative stain in electron microscopy. Uranium is a chemical element that has the symbol U and atomic number 92. It is a normal part of rocks, soil, air, and water, and occurs in nature in the form of minerals. (L248, L249, L256)",unknown
+C1=CC=C(C=C1)C(=O)O.N,The molecule is the threat to the environment. Immediate steps should be taken to limit spread to the environment. Used in medicine and as a food preservative.,azane;benzoic acid
+C1=CC=C2C(=C1)N(C(=O)[C@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,"The molecule is a beta-D-glucoside having (R)-2,4-dihydroxy-2H-1,4-benzoxazin-3(4H)-one as the anomeric substituent. It is functionally related to a DIBOA.
+The molecule is a natural product found in Acanthus ebracteatus and Secale cereale with data available.","(2R)-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-one"
+CCCCCCC(=O)NCC(=O)O,"The molecule is an N-acylglycine with an acyl group that is heptanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It is functionally related to a heptanoic acid.
+The molecule is a natural product found in Trypanosoma brucei with data available.",2-(heptanoylamino)acetic acid
+CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O,The molecule is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has beta anomeric configuration. It has a role as an epitope.,"(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid"
+C1=CC2=C(C=C1O)OC(C(=O)N2O)O,"The molecule is a cyclic hydroxamic acid that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as an oxo group at position 3. It is a benzoxazine, a cyclic hydroxamic acid and a lactol.","2,4,7-trihydroxy-1,4-benzoxazin-3-one"
+C[C@@H]1[C@H]([C@@H]2C[C@H]3C4=C(CCN3C(=O)C2=CO1)C5=CC=CC=C5N4)C=O,"The molecule is a monoterpenoid indole alkaloid.
+The molecule is a natural product found in Sarcocephalus latifolius with data available.","(1S,18R,19S,20S)-18-methyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-19-carbaldehyde"
+CC(=O)/C=C/C1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)OC,"The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a (1E)-3-oxobut-1-en-1-yl group at position 8. Isolated from Tephrosia toxicaria, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a monohydroxyflavanone, a monomethoxyflavanone, a methyl ketone, an enone and an aromatic ketone. It is functionally related to a (2S)-flavanone.","(2S)-5-hydroxy-7-methoxy-8-[(E)-3-oxobut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one"
+[Be+2].CC(=O)[O-].CC(=O)[O-],The molecule is a chemical compound of beryllium. Beryllium is a lightweight alkaline earth metal with the atomic number 4. It is a relatively rare element found naturally only combined with other elements in minerals. (L24),beryllium;diacetate
+C1=CC=C2C(=C1)C(=C(N2)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)O)N,The molecule is a C-glycosyl compound that is L-tryptophan in which the hydrogen at position 2 on the indole protion has been replaced by an alpha-mannosyl residue. It is a L-tryptophan derivative and a C-glycosyl compound. It is functionally related to an alpha-D-mannose. It is a tautomer of a 2'-alpha-mannosyl-L-tryptophan zwitterion.,"(2S)-2-amino-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid"
+CC(=CC[C@@H](/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)/C)/C)/C)C(C)(C)O)C,"The molecule is a C50 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a triol.","(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-enyl)tetratriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,33-diol"
+C(=O)[O-].C(=O)[O-].[Cu+2],"The molecule is a blue crystalline powder. Sinks and mixes with water. (USCG, 1999)
+The molecule is a chemical compound of copper. Copper is a chemical element with the symbol Cu and atomic number 29. Copper is an essential elements in plants and animals as it is required for the normal functioning of more than 30 enzymes. It occurs naturally throughout the environment in rocks, soil, water, and air. (L277, L278)",copper;diformate
+CCCCCCC/C=C/C=C/C(=O)N1CCCC1,"The molecule is a N-acylpyrrolidine. It has a role as a metabolite.
+The molecule is a natural product found in Piper nigrum with data available.","(2E,4E)-1-pyrrolidin-1-yldodeca-2,4-dien-1-one"
+CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is a sialotriaosylceramide consisting of the pentasaccharide beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of a ceramide in which the acyl function on nitrogen is stearoyl. It is a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer and a sialotriaosylceramide.,"(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid"
+C[C@H]1CC[C@H]2[C@@](O1)(C=CCC2(C)C)C,"The molecule is an organic heterobicyclic compound that is 3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran substituted by methyl groups at positions 2, 5, 5 and 8a respectively. It has a role as a metabolite. It is an organic heterobicyclic compound and an oxacycle.","(2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene"
+CC1=CC(=O)[C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O,"The molecule is a quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, an organic heteropentacyclic compound, a cyclic ether, an enone, a bridged compound, a lactone, a secondary alcohol and a secondary alpha-hydroxy ketone.
+The molecule is a natural product found in Samadera indica with data available.","(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione"
+CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CNC(=O)CCCC(=O)O)O)O)C(=O)O)O,"The molecule is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has a role as a hapten. It is a member of N-acetylneuraminic acids, a secondary carboxamide and a member of acetamides.","(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-(4-carboxybutanoylamino)-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid"
+C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C,"The molecule is a sesquiterpene and a member of octahydronaphthalenes.
+The molecule is a natural product found in Streptomyces hygrospinosus and Trichoderma with data available.","(1R,4R,4aS,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene"
+C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C)O,"The molecule is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is a bornane monoterpenoid and a bridged compound.(1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol is a natural product found in Lophocolea heterophylla with data available.","(1R,2R,4R)-1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol"
+CCCCC1=C(C=C2C[C@H](OC(=O)C2=C1O)CC/C=C/C)O,"The molecule is an isochromane that is 3,4-dihydroisocoumarin with a butyl substituent at position 7, hydroxy substituents at positions 6 and 8 and a 3E-pent-3-en-1-yl group at position 3. It is isolated from an endophytic fungus, Geotrichum. It has a role as a metabolite, an antimalarial, an antifungal agent and an antitubercular agent. It is a member of isochromanes and a member of phenols. It is functionally related to a 3,4-dihydroisocoumarin.
+The molecule is a natural product found in Geotrichum with data available.","(3R)-7-butyl-6,8-dihydroxy-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-1-one"
+CC(C)CCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O,"The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.","(E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradec-2-enamide"
+C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Cu+2],"The molecule is a chemical compound of copper. Copper is a chemical element with the symbol Cu and atomic number 29. Copper is an essential elements in plants and animals as it is required for the normal functioning of more than 30 enzymes. It occurs naturally throughout the environment in rocks, soil, water, and air. (L277, L278)",copper;(Z)-4-oxopent-2-en-2-olate
+C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\CCCC(=O)OCCCCO[N+](=O)[O-])CC[C@H](CCC2=CC=CC=C2)O)O,"The molecule is the first prostaglandin analog with one of its metabolites being nitric oxide (NO). The novelty of this agent subsequently lies in the proposed dual mechanism of action that stems from both its prostaglandin F2-alpha analog latanoprost acid metabolite and its ability to donate NO for proposed tissue/cell relaxation effects.  In comparison, both latanoprost and latanoprostene bunod contain a latanoprost acid backbone. Conversely however, latanoprostene bunod integrates an NO-donating moiety in lieu of the isopropyl ester typically found in latanoprost.","4-nitrooxybutyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate"
+COCCOCC1=C(C=CC(=N1)C(F)(F)F)C(=C2C(=O)[C@@H]3CC[C@@H](C3)C2=O)O,"The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2, 3, and 6 by (2-methoxyethoxy)methyl, (2-hydroxy-4-oxobicyclo[3.2.1]oct-2-en-3-yl)carbonyl, and trifluoromethyl groups, respectively. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has a role as a herbicide, an agrochemical and a carotenoid biosynthesis inhibitor. It is a member of pyridines, an aromatic ketone, a carbobicyclic compound, a beta-diketone, an organofluorine compound, an ether, an enol and an enone.","(1R,5S)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridin-3-yl]methylidene]bicyclo[3.2.1]octane-2,4-dione"
+CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC3CCCO3,"The molecule is a beta-triketone that is 2-benzoylcyclohexane-1,3-dione in which the benzoyl group is substituted at positions 2, 3, and 4 by chlorine, (tetrahydrofuran-2-ylmethoxy)methyl, and methylsulfonyl groups, respectively. It is a sulfone, a member of monochlorobenzenes, an ether, an aromatic ketone, a member of cyclohexanones, a member of oxolanes and a beta-triketone.","2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione"
+C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC/C(=C\C=O)/O3)(CCCC2(C)C)C,"The molecule is a member of oxolanes. It has a role as a metabolite.
+The molecule is a natural product found in Vitex trifolia and Vitex rotundifolia with data available.","(2E)-2-[(4aS,7R,8R,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetaldehyde"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O,"The molecule is an amino disaccharide that is 2-acetamido-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-galactopyranosyl group. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It is functionally related to a N-acetyl-beta-D-glucosamine.","N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide"
+COC1=CC2=C(C=C1)NC=C2/C=C\3/C4=C(C=CC(=C4)NC(=O)CCN5CCCCC5)NC3=O,"The molecule is an oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and in which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. It has a role as an ERK dimerisation inhibitor and an antineoplastic agent. It is a member of piperidines, a member of oxindoles, an enamide and a secondary carboxamide.",N-[(3Z)-3-[(5-methoxy-1H-indol-3-yl)methylidene]-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
+C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H](C(=C2F)CO)O)O,"The molecule is a triol that is (1S,2R)-4-fluoro-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol which is substituted by a 4-amino-2-oxopyrimidin-1(2H)-yl group at position 5. It is a cytidine analog which exhibits anticancer activity in several cancers, including gemcitabine-resistant tumours. It has a role as an antimetabolite, an antineoplastic agent, a prodrug, a DNA synthesis inhibitor and an apoptosis inducer. It is an organofluorine compound, a primary allylic alcohol and a triol.
+The molecule is under investigation in clinical trial NCT03189914 (RX-3117 in Combination With Abraxane® in Subjects With Metastatic Pancreatic Cancer).
+The molecule is an orally available small molecule and nucleoside antimetabolite with potential antineoplastic activity. Upon administration, tRoducitabine is taken up by cells through a carrier-mediated transporter, phosphorylated by uridine cytidine kinase (UCK) and then further phosphorylated to its diphosphate (RX-DP) and triphosphate forms (RX-TP). The triphosphate form is incorporated into RNA and inhibits RNA synthesis. The diphosphate RX-DP is reduced by ribonucleotide reductase (RR) to dRX-DP; its triphosphate form (dRX-TP) is incorporated into DNA. In addition, RX-3117 also inhibits DNA methyltransferase 1 (DNMT1). This eventually leads to cell cycle arrest and the induction of apoptosis. UCK is the rate-limiting enzyme in the pyrimidine-nucleotide salvage pathway.","4-amino-1-[(1S,4R,5S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidin-2-one"
+CC(=C)[C@H]1C[C@@H](C(C1)(C)C)C2=C(C3=C(C=C2O)OC4=C(C3=O)C=CC=C4O)O,"The molecule is a member of the class of xanthones that is 5-O-demethylpaxanthonin, in which hydroxy group at position 6 is replaced by a hydrogen. Isolated from the leaves of Hypericum styphelioides, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones and a member of phenols. It is functionally related to a 5-O-demethylpaxanthonin.","2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,5-trihydroxyxanthen-9-one"
+CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C,"The molecule is a member of the class of benzazocines that is (5Z)-1,2,3,4-tetrahydro-1-benzazocine which is substituted by a 2-methylpropyl, N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}carboxamide and 4-(2-butoxyethoxy)phenyl groups at positions 1, 5 and 8, respectively. It is a potent chemokine 2 and 5 receptor antagonist currently in development for the treatment of liver fibrosis in adults with nonalcoholic steatohepatitis (NASH). It has a role as a chemokine receptor 5 antagonist, an anti-HIV agent, a chemokine receptor 2 antagonist, an antirheumatic drug and an anti-inflammatory agent. It is a diether, a member of imidazoles, a sulfoxide, an aromatic ether, a secondary carboxamide and a benzazocine.","(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide"
+CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3,"The molecule is an iminium ion obtained by dimethylation of the imino group of 4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-imine. Used in the form of its chloride salt as a green-coloured dye. It has a role as a fluorochrome, an antibacterial drug and an antifungal drug.","[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium"
+C[C@@H](C(=O)N[C@@H]1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F,"The molecule is an L-alanine derivative that is the amide obtained by formal condensation of the carboxy group of N-[(3,5-difluorophenyl)acetyl]-L-alanine with the amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one. An inhibitor of memapsin 2 (gamma-secretase). It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a 1,4-benzodiazepinone, a L-alanine derivative and a difluorobenzene.","(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide"
+C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)S(=O)(=O)O,"The molecule is a naphthalenesulfonic acid. It is a conjugate acid of a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate).
+The molecule is a natural product found in Curcuma longa with data available.",4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
+COCCOCCOCCOCCOCCOCCOCCOCCOCCO,The molecule is nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It is functionally related to a nonaethylene glycol.,2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
+CC1=CC=CC=C1C(=O)C,"The molecule is a member of the class of acetophenones that is acetophenone which is substituted by a methyl group at position 2. It has a role as a fungal metabolite, an acaricide and a flavouring agent. It is a member of acetophenones and a member of toluenes.
+The molecule is a natural product found in Averrhoa carambola, Gossypium hirsutum, and Homo sapiens with data available.",1-(2-methylphenyl)ethanone
+CCOC(C)COC(=O)C,"Ethoxypropyl acetate appears as a transparent, colorless liquid, with a sweet, ether-like odor. Less dense than water. Vapors are heavier than air. Contact may irritate skin, eyes, and mucous membranes.",2-ethoxypropyl acetate
+C[C@H](C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C(=O)NS(=O)(=O)C,The molecule is under investigation in clinical trial NCT04628481 (A Study of Oral Ladarixin in New-onset Type 1 Diabetes and a Low Residual Β-Cell Function).,[4-[(2R)-1-(methanesulfonamido)-1-oxopropan-2-yl]phenyl] trifluoromethanesulfonate
+CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)OC)C,"The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7 and 3', a methoxy group at position 4' and a prenyl group at position 5'. Isolated from Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as an antimicrobial agent, a radical scavenger and a plant metabolite. It is a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone and a member of 4'-methoxyflavanones. It is functionally related to a (2S)-flavanone.
+The molecule is a natural product found in Erythrina latissima with data available.","(2S)-7-hydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one"
+COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)N4N=C(N=N4)C5=CC(=C(C=C5NC(=O)C6=CC(=O)C7=CC=CC=C7O6)OC)OC)OC,"The molecule is an inhibitor of the adenosine triphosphate (ATP)-binding cassette (ABC) transporter P-glycoprotein (P-gp), with adjuvant activity. Upon oral administration, encequidar selectively binds to and inhibits the multidrug resistance (MDR) efflux pump P-gp, which prevents the efflux of various chemotherapeutic agents from intestinal epithelial cells to the gastrointestinal tract. This leads to an increase in both oral bioavailability and therapeutic efficacy. P-gp prevents the intestinal uptake and intracellular accumulation of various cytotoxic agents. Encequidar is not systemically absorbed.","N-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide"
+C[C@H]1CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)/C=C/[C@@]3([C@@H](O3)C(=O)C1)C)\C,"The molecule is a macrocyclic diterpenoid isolated from the soft coral Sinularia microclavata and has been shown to exhibit cytotoxic activities against tumor cell lines. It has a role as an antineoplastic agent and a coral metabolite. It is a diterpenoid, a macrocycle, an enone and an epoxide.","(1R,2E,5E,7R,9R,12S,15S)-3,7,12,16,16-pentamethyl-8-oxatricyclo[13.1.0.07,9]hexadeca-2,5-diene-4,10-dione"
+C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC(=O)O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (6R)-6-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has also been found in Pristionchus pacificus and the sour paste nematode Panagrellus redivivus. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It is functionally related to a (6R)-6-hydroxyheptanoic acid. It is a conjugate acid of an ascr#1(1-).","(6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptanoic acid"
+C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3,"The molecule is a diterpenoid with formula C20H26O3, isolated from the beans of Coffea arabica. It exhibits antioxidant, anti-inflammatory, anti-angiogenesis and anti-proliferative properties. It has a role as an angiogenesis inhibitor, an apoptosis inducer, an antioxidant, an anti-inflammatory agent, an antineoplastic agent and a plant metabolite. It is a diterpenoid, a member of furans, an organic heteropentacyclic compound, a tertiary alcohol and a primary alcohol.
+The molecule is a natural product found in Coffea, Coffea arabica, and other organisms with data available.","(1S,4S,12S,13R,16R,17R)-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6,10-trien-17-ol"
+COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O,"The molecule is a disaccharide derivative isolated from the stems of Albizia julibrissin that exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a disaccharide derivative, a beta-D-glucoside, a benzoate ester and a member of methoxybenzenes. It is functionally related to a 3,4,5-trimethoxyphenol.","[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trimethoxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate"
+C1=CC=C(C=C1)NC2=CC=CC=C2,"The molecule is a light tan to brown solid with a pleasant odor. Sinks in water. (USCG, 1999)
+The molecule is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor, an antifungal agrochemical, a ferroptosis inhibitor and a radical scavenger. It is an aromatic amine, a secondary amino compound and a bridged diphenyl fungicide.
+The molecule is a natural product found in Camellia sinensis, Allium cepa, and other organisms with data available.
+The molecule is found in coriander. Diphenylamine is used for control of superficial scald in stored apples Diphenylamine is the organic compound with the formula (C6H5)2NH. It is a colourless solid, but samples are often yellow due to oxidized impurities. It is a weak base, with a KB of 10 14. With strong acids, it forms the water soluble salt. Diphenylamine belongs to the family of Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic.
+The molecule is one of active ingredients in topical agents for prevention and treatment of screwworm infestation. An indicator in tests for nitrate poisoning.",N-phenylaniline
+CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O,"The molecule is a glycoside resulting from attachment of a dodecyl group to the reducing-end anomeric centre of a beta-maltose molecule. It has a role as a detergent. It is a glycoside and a disaccharide derivative. It derives from a hydride of a beta-maltose.
+The molecule is an alkyl disaccharide compound and polar surfactant, with potential adenoviral transduction-enhancing activity. Upon administration as a bladder wash, dodecyl maltoside (DDM) acts as a surfactant and enhances adenoviral transduction and infection of the bladder urothelium. This may allow for an efficient delivery of oncolytic viruses in the treatment of bladder cancer.","(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
+CC1(C2C(=O)C=C3C4CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=CC=CC=C67)C,"The molecule is a tremorgenic mycotoxin that has been found in fungi of the genera Penicillium and Aspergillus. It may be found in contaminated cereal crops such as oats, barley, millet, corn and rice. Tremorgenic mycotoxins affect central nervous system activity and have been implicated in a number of neurologic diseases of cattle collectively known as ""staggers syndromes"". (A2976)","4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one"
+C1=CC(=C(C=C1OCC(=O)O)Cl)Cl,The molecule is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by chlorines. It has a role as a phenoxy herbicide.,"2-(3,4-dichlorophenoxy)acetic acid"
+COC1=C(C(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2)OC,"The molecule is a member of ubiquinones.
+The molecule is a natural product found in Dalbergia nigra with data available.","2,3-dimethoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione"
+COC1=C(C(=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)O)OC)O,"The molecule is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2', 4' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a polyphenol and a member of methoxybenzenes.","3-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2,6-dimethoxyphenol"
+C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C,"The molecule is an indole alkaloid with formula C29H39N3O2. It is a fungal metabolite found in several Aspergillus species. It has a role as an Aspergillus metabolite, a marine metabolite and a plant metabolite. It is a member of indoles, a member of 2,5-diketopiperazines, an olefinic compound and an indole alkaloid.
+The molecule is a natural product found in Cymbidium aloifolium, Dendrobium fimbriatum, and other organisms with data available.","(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-dione"
+CC[C@H](C(=O)O)OC1=CC=CC(=C1)CN(CCCOC2=CC=C(C=C2)OC)C3=NC4=CC=CC=C4O3,The molecule is under investigation in clinical trial NCT03350165 (A Study of Pemafibrate in Patients With Nonalcoholic Fatty Liver Disease (NAFLD)).,"(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid"
+C[C@@H]1CN[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CC4,"The molecule is a novel small molecule ghrelin agonist being developed by Tranzyme Pharma as a first-in-class treatment for both POI and diabetic gastroparesis, serious medical conditions in which motility of the GI tract is severely impaired.","(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione"
+CC(C)(C)CN1C2=C(C=CC(=N2)C3=C(N=C(N3)C(C)(C)C)C4=CC=C(C=C4)F)N=C1N,"Ralimetinib has been used in trials studying the treatment of Postmenopausal, Advanced Cancer, Adult Glioblastoma, Fallopian Tube Cancer, and Metastatic Breast Cancer, among others.","5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine"
+C1CC(=O)N(OC1)CC2=CC(=C(C(=C2F)F)NC3=C(C=C(C=C3)I)F)C(=O)NOCCO,"RO4987655 has been used in trials studying the treatment of Neoplasms.
+The molecule is an orally active small molecule, targeting mitogen-activated protein kinase kinase 1 (MAP2K1 or MEK1), with potential antineoplastic activity. MEK inhibitor RO4987655 binds to and inhibits MEK, which may result in the inhibition of MEK-dependent cell signaling and the inhibition of tumor cell proliferation. MEK, a dual specificity threonine/tyrosine kinase, is a key component of the RAS/RAF/MEK/ERK signaling pathway that regulates cell growth; constitutive activation of this pathway has been implicated in many cancers.","3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide"
+CC1(C=CC2=C(O1)C=CC3=C2OC4=C3COC5=C4C(=CC(=C5)O)OC)C,"The molecule is an organic heteropentacyclic compound that is 2H-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl groups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an ether and a member of phenols.
+The molecule is a natural product found in Glycyrrhiza uralensis with data available.","9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5(10),6,8,14(19),15,20-octaen-7-ol"
+CCC(CC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)O,"The molecule is a leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 18. It has a role as a mouse metabolite. It is a leukotriene, a long-chain fatty acid, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid. It is functionally related to a leukotriene B4. It is a conjugate acid of a 18-hydroxyleukotriene B4(1-).","(5S,6Z,8E,10E,12R,14Z)-5,12,18-trihydroxyicosa-6,8,10,14-tetraenoic acid"
+CC(=CCC1=C(C=CC(=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O)C,"The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 5, 3' and 4' and a prenyl group at position 2'. Isolated from the roots of Psorothamnus arborescens, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent.","3-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one"
+C(#N)[S-].C(#N)[S-].[Hg+2],Mercury thiocyanate appears as an odorless white crystalline powder. Insoluble in water and denser than water. Hence sinks in water. Very toxic by inhalation and ingestion.,mercury(2+);dithiocyanate
+CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC3=C(C(=O)O[C@]3([C@@H](C2=CO1)O)C)C(=O)C,"The molecule is an azaphilone that is 9,9a-dihydro-2H-furo[3,2-g]isochromen-2-one substituted by an acetyl group at position 3, a hydroxy group at position 9, a 3,5-dimethylhepta-1,3-dien-1-yl group at position 6 and a methyl group at position 9a. It has been isolated from Chaetomium cupreum and exhibits antifungal activity. It has a role as an antifungal agent and a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, a methyl ketone and an organic heterotricyclic compound.
+The molecule is a natural product found in Arcopilus cupreus with data available.","(9R,9aR)-3-acetyl-6-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-9-hydroxy-9a-methyl-9H-furo[3,2-g]isochromen-2-one"
+CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC)O,The molecule is a sphingomyelin d18:1 in which the acyl group specified is tridecanoyl. It has a role as a mouse metabolite. It is functionally related to a tridecanoic acid.,"[(E,2S,3R)-3-hydroxy-2-(tridecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate"
+C=CN,"Usually colorless to light colored liquids with an ammonia-like odor. Flammable. May be very corrosive to skin, eyes, mucus membranes and metals. They are often used as fungicides and to manufacture other chemicals.",ethenamine
+C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)C)C,"The molecule is a triterpenoid saponin isolated from the sponge Melophlus sarasinorum and has been shown to exhibit antimicrobial activity. It has a role as an antimicrobial agent and a marine metabolite. It is an amino pentasaccharide, a triterpenoid saponin and a tetracyclic triterpenoid.
+The molecule is a natural product found in Melophlus sarasinorum with data available.","N-[(2S,3R,4R,5R,6R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O,"The molecule is a gallate ester obtained by the formal condensation of gallic acid with the hydroxy group at position 7 of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a gallate ester and a tetrahydroxyflavan. It is functionally related to a flavan.","[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate"
+B(C1=CC(=C(C=C1)C)Cl)(C2=CC(=C(C=C2)C)Cl)OC(=O)C3=C(C=CC=N3)O,"The molecule is a novel compound that contains a boron atom within a borinic acid complex. AN0128 has broad spectrum activity against a wide variety of Gram positive bacteria, including many that are known skin colonizers. Of particular importance is P. acnes and its causal role in acne vulgaris. The rise in antibiotic resistance of P. acnes to standard antibiotics necessitates the development of new treatment agents. AN0128 is a good candidate for a topical antibiotic and is currently being developed by Anacor as a novel therapeutic for acne and atopic dermatitis.",bis(3-chloro-4-methylphenyl)boranyl 3-hydroxypyridine-2-carboxylate
+C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C,"The molecule is a tetracyclic triterpenoid that is 5alpha-lanosta-8,24-diene substituted by a hydroxy group at position 26 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits against herpes simplex virus. It has a role as a metabolite and an anti-HSV-1 agent. It is a tetracyclic triterpenoid, a diketone and a primary alcohol. It derives from a hydride of a lanostane.","(5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione"
+COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO,"The molecule is a lignan that is tetralin substituted by a 4-hydroxy-3,5-dimethoxy group at position 4, hydroxymethyl groups at positions 2 and 3, methoxy groups at positions 5 and 7 and a hydroxy group at position 6. Isolated from Machilus robusta and Sinocalamus affinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a lignan, a primary alcohol, a polyphenol and a member of tetralins.
+The molecule is a natural product found in Salacia chinensis, Litsea coreana, and other organisms with data available.","(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol"
+CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)Cl,"The molecule is a a novel, reversible, ATP-competitive ERK1/2 inhibitor with high potency and ERK1/2 selectivity. It is currently in clinical trials for the treatment of a wide range of tumors.",N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyridin-4-yl]-1H-pyrrole-2-carboxamide
+CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,The molecule is a tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has a role as an epitope.,"(2S,3S,4S,5R)-2-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-5-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol"
+C(=C(F)Cl)(F)Cl,"The molecule is a liquid material, which may cause illness from inhalation. When heated to high temperatures it may decompose and emit toxic fumes. When in contact with water or steam it may produce additional fumes that can cause illness from inhalation. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams.","1,2-dichloro-1,2-difluoroethene"
+CCCCCCCCCCCCCCC(C)C(=O)O,"The molecule is a methyl-branched fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is functionally related to a hexadecanoic acid. It is a conjugate acid of a 2-methylhexadecanoate.
+The molecule is a natural product found in Myrmekioderma rea, Ganoderma applanatum, and other organisms with data available.",2-methylhexadecanoic acid
+C[C@@H]1CC[C@H]([C@H]2[C@]1(CCC(=C2)C)O)C(C)C,"The molecule is a sesquiterpenoid that is (8aS)-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by an isopropyl group at position 1, methyl groups at positions 4 and 7, and by a hydroxy group at position 4a (the 1S,4R,4aR,8aR-diastereoisomer). It has a role as a volatile oil component, a plant metabolite and an acaricide. It is a member of octahydronaphthalenes, a tertiary alcohol and a sesquiterpenoid.
+The molecule is a natural product found in Pilgerodendron uviferum, Hedychium spicatum, and other organisms with data available.","(1S,4R,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol"
+C[C@H](C(F)(F)F)NC1=NC(=NC(=N1)C2=NC(=CC=C2)Cl)N[C@H](C)C(F)(F)F,"The molecule is an orally available inhibitor of mutated forms of both isocitrate dehydrogenase type 1 (IDH1, IDH1 [NADP+] soluble) in the cytoplasm and type 2 (IDH2, isocitrate dehydrogenase [NADP+], mitochondrial) in the mitochondria, with potential antineoplastic activity. Upon administration, vorasidenib specifically inhibits mutant forms of IDH1 and IDH2, thereby inhibiting the formation of the oncometabolite 2-hydroxyglutarate (2HG) from alpha-ketoglutarate (a-KG). This prevents 2HG-mediated signaling and leads to both an induction of cellular differentiation and an inhibition of cellular proliferation in tumor cells expressing IDH mutations. In addition, vorasidenib is able to penetrate the blood-brain barrier (BBB). IDH1 and 2, metabolic enzymes that catalyze the conversion of isocitrate into a-KG, play key roles in energy production and are mutated in a variety of cancer cell types. In addition, mutant forms of IDH1 and 2 catalyze the formation of 2HG and drive cancer growth by blocking cellular differentiation and inducing cellular proliferation.","6-(6-chloropyridin-2-yl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine"
+CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC,"The molecule is a phosphatidylethanolamine 32:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.","2-azaniumylethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate"
+C[C@H](CCCC1=CC=CC=C1)/C=C/CCC(=O)O[C@@H]2[C@H]([C@]3(O[C@@H]([C@]([C@@]2(O3)C(=O)O)(C(=O)O)O)C(=O)O)CCC[C@H]([C@H](C)CC4=CC=CC=C4)OC(=O)C)O,"The molecule is a polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite. It is an acetate ester, a cyclic ketal, an oxabicycloalkane, a polyketide, a tertiary alcohol and a tricarboxylic acid.
+The molecule is a natural product found in Leptodontidium trabinellum and Mollisia with data available.","(1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid"
+C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N,"The molecule is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a cyano group. It has a role as an antimetabolite, an antineoplastic agent, a bacterial metabolite and an apoptosis inducer. It is a N-glycosylpyrrolopyrimidine, a nitrile, a ribonucleoside and an antibiotic antifungal agent.
+The molecule isolated from Streptomyces toyocaensis cultures. It is an analog of adenosine, blocks RNA synthesis and ribosome function, and is used mainly as a tool in biochemistry.
+The molecule is a natural product found in Streptomyces rimosus, Streptomyces diastatochromogenes, and other organisms with data available.
+The molecule isolated from Streptomyces toyocaensis cultures. It is an analog of adenosine, blocks RNA synthesis and ribosome function, and is used mainly as a tool in biochemistry.","4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
+CC1=C2C[C@H]3[C@]4(CC[C@H]([C@]4(C[C@@]2(N3C)OC1=O)C)N)C,"The molecule is an alkaloid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a gamma-lactone and a monocarboxylic acid.","(1R,3S,4R,7S,8S)-4-amino-3,7,11,14-tetramethyl-13-oxa-14-azatetracyclo[6.5.1.01,10.03,7]tetradec-10-en-12-one"
+C1=CC(=CC(=C1)NN=C2C(=N)N=NC2=N)C(F)(F)F,The molecule is a solid. This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. This drug targets the protein methionine aminopeptidase.,"N-[(3,5-diiminopyrazol-4-ylidene)amino]-3-(trifluoromethyl)aniline"
+CC(=O)/C=C/C1=C(NC(=O)NC1=O)CC[C@@H]([C@@H]([C@@H](CO)O)O)O,"The molecule is a nucleobase analogue that is uracil substituted with a (1-deoxy-D-ribityl)methyl group at position 6 and a (1E)-3-oxobut-1-en-1-yl group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a nucleobase analogue and a pyrimidone. It is functionally related to a uracil.","5-[(E)-3-oxobut-1-enyl]-6-[(3S,4S,5R)-3,4,5,6-tetrahydroxyhexyl]-1H-pyrimidine-2,4-dione"
+C1=CC(=C(C(=C1)Br)O)Br,"The molecule is a dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines. It has a role as a marine metabolite. It is a bromohydrocarbon and a dibromophenol. It is functionally related to a 1,3-dibromobenzene.","2,6-dibromophenol"
+C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@@H](C(=O)N)NC(=O)[C@@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)[C@@H](C)O)CCCCN)CC6=CNC7=CC=CC=C76)CC8=CC=C(C=C8)O)NC(=O)[C@@H](CC9=CC=CC=C9)N)C)\C)OC)(NC(=O)O2)O,"The molecule is a miniaturized drug conjugate composed of a peptide analog of somatostatin that targets the somatostatin receptor 2 (SSTR2) and is conjugated, through a cleavable linker, to the microtubule-binding cytotoxic maytansinoid DM1 (mertansine), with potential anti-tumor activity. Upon administration, the peptide ligand moiety of nendratareotide uzatansine targets and binds to SSTR2, which is overexpressed on certain tumor cell types. Binding stimulates SSTR2-mediated endocytosis of the agent; upon internalization, the DM1 moiety is released and binds to tubulin, thereby disrupting microtubule assembly/disassembly dynamics. This inhibits both cell division and the proliferation of SSTR2-expressing cancer cells. Compared to antibody-drug conjugates (ADCs), miniaturized drug conjugates are much smaller and can more easily penetrate and distribute in dense tumor tissue.","[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[(2R)-3-amino-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate"
+[H+].CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC,The molecule is an organic cation obtained by protonation of osimertinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an osimertinib.,N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;hydron
+C[C@H]1[C@H](OC(=O)N1C(=O)NCC2=CN=CC3=CC=CC=C32)C4=CC(=CC=C4)C(F)(F)F,"The molecule is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-ylmethyl)carbamoyl, methyl and 3-(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, a member of isoquinolines, an oxazolidinone and a N-acylurea. It is functionally related to an oxazolidin-2-one.","(4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide"
+CSCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N,The molecule is a dipeptide formed from L-methionine and L-proline residues. It has a role as a metabolite. It is functionally related to a L-methionine and a L-proline.,(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
+C[C@@H](C1=CC2=NC=C(N2N=C1C3=CC=CC=C3)Cl)NC4=NC=NC(=C4C#N)N,"The molecule is an orally bioavailable selective inhibitor of the delta isoform of phosphatidylinositide 3-kinase (phosphoinositide 3'-kinase delta; PI3Kd; PI3K-d), with potential antineoplastic activity. Upon oral administration, amdizalisib selectively binds to and inhibits PI3Kd, and prevents the activation of the PI3Kd/AKT signaling pathway, and B-cell activation. This both decreases proliferation and induces cell death in PI3Kd-overexpressing tumor cells. PI3Kd plays a key role in the B-cell receptor (BCR) signaling pathway and the proliferation of hematologic cancer cells. The targeted inhibition of PI3Kd is designed to preserve PI3K signaling in normal, non-neoplastic cells and thereby to minimize serious side effects. PI3Kd, an enzyme often overexpressed in cancer cells, plays a crucial role in tumor cell regulation and survival.","4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile"
+CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\C5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC,"The molecule is an oral, direct acting hepatitis C virus (HCV) protease inhibitor that is no longer available but was previously used in combination with other antiviral agents in the treatment of chronic hepatitis C, genotypes 1 and 4, but subsequently was withdrawn. Simeprevir has been linked to isolated, rare instances of mild, acute liver injury during treatment and to occasional cases of hepatic decompensation in patients with preexisting cirrhosis.
+The molecule is a hepatitis C virus (HCV) NS3/4A protease inhibitor indicated in patient's with HCV genotype 1 for the treatment of chronic hepatitis C virus (HCV) infection. HCV is a single-stranded RNA virus that is categorized into nine distinct genotypes, with genotype 1 being the most common in the United States, and affecting 72% of all chronic HCV patients. Like all NS3/4A inhibitors, simeprevir is a serine protease inhibitor in similarity to [DB08873] and [DB05521] but is classified as a second generation protease inhibitor. This class of antiviral drugs were the first direct acting antivirals approved but are associated with lower cure rates than newer drugs. Broad use of simeprevir occurred when it was used in combination with a newer drug, [DB08934]. Inhibiting HCV NS3/4A protease in a potent and highly specific manner, simeprevir is a direct-acting antiviral agent against the hepatitis C virus. Since the viral protease NS3/4A complex is essential for cleaving the HCV encoded polyprotein into individual viral proteins facilitating replication, the drug blocks the viral replication process. It is shown to display synergistic effects with interferon-α and HCV NS5B inhibitor, and additive effects with ribavirin in HCV replicon cells. Unlike first generation serine protease inhibitors, simprevir has a sightly different resistance profile where limited therapeutic efficacy of the drug is observed with NS3 Q80K polymorphic variants and simeprevir-specific amino acid position of 168 also results in higher treatment failure rates. The observed prevalence of the N3 Q80K polymorphism was 30% in subjects infected with HCV genotype 1a and 0.5% in subjects infected with HCV genotype 1b.   According to 2017 American Association for the Study of Liver Diseases (AASLD) and 2015 consensus guidelines from the Canadian Association for the Study of the Liver (CASL), simeprevir can be used as first-line or second-line threapies for treatment-naïve patients as adjunct to sofosbuvir treatment for genotype 1 or PEG-Interferon/ribavirin combination therapy for genotype 1 or 4. The combination therapy of simeprevir and other antiviral agents are initiated in HCV-positive patients with the intent to cure, or achieve a sustained virologic response (SVR), after 12 weeks of daily therapy. SVR and eradication of HCV infection is associated with significant long-term health benefits including reduced liver-related damage, improved quality of life, reduced incidence of Hepatocellular Carcinoma, and reduced all-cause mortality.  Simeprevir was approved by the FDA in November 2014 and is marketed under the brand name Olysio as oral tablets. Administered once daily with food, 150mg simeprevir capsule is used in combination with [DB08934] in patients with HCV genotype 1 without cirrhosis for 12 week duration. In patients with HCV genotype 1 with compensated cirrhosis, the treatment is directed for 24 week duration. Sustained virologic response 12 weeks after planned end of treatment (SVR12) was achieved in 170/176 (97%) subjects without cirrhosis treated with 12 weeks simeprevir in combination with sofosbuvir (FDA Label). The overall SVR12 was 88% (44/50) in treatment-naïve patients with cirrhosis.  Simeprevir is also used in treatment of HCV genotype 4 patients with or without cirrhosis and is taken with [DB00008] and [DB00811]; this triple therapy allows shortening treatment duration from 48 weeks or longer to 12 or 24 weeks depending on prior response status and presence of HIV-1 co-infection. Prior to initiation of treatment with [DB00008] and [DB00811], screening for the presence of virus with the NS3 Q80K polymorphism is strongly recommended and if detected, alternative treatment should be considered instead to prevent therapeutic failure. The SVR12 was 83% (29/35) in treatment-naïve patients and 86% (19/22) in relapsing patients.","(1R,4R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide"
+CCCCCC(C(CCO)NCCCC[C@@H](C(=O)O)NC(=O)C)O,"The molecule is an L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct.","(2S)-2-acetamido-6-(1,4-dihydroxynonan-3-ylamino)hexanoic acid"
+C1[C@@H]([C@H](O[C@H]1N2C3C(C4C3N(C(=O)N=C4N)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)C(=NC2=O)N)COP(=O)(O)O)O,The molecule is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.,unknown
+CC(CO)(C=C)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+],The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(1-hydroxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione.,(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(1-hydroxy-2-methylbut-3-en-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
+CC(C=C)(C(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 2-carboxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione(2-).,(2S)-2-amino-5-[[(2R)-3-(2-carboxybut-3-en-2-ylsulfanyl)-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
+C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O,"The molecule is a pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amino compound. It is functionally related to a seneciphylline.
+The molecule is a natural product found in Jacobaea aquatica, Jacobaea cannabifolia, and other organisms with data available.","(1R,3'S,4S,7R,17R)-7-hydroxy-3',7-dimethyl-6-methylidenespiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione"
+CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C,"The molecule is involved in ELECTRON TRANSPORT in mitochondrial preparations. The compound occurs in the majority of aerobic organisms, from bacteria to higher plants and animals.","2-(3,7-dimethylocta-2,6-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione"
+CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)O)CO)O)CO)NC(=O)C)O)O)O,"The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 1.","(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+CCCCCCCC/C=C/C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5E)-tetradecadienoic acid. It has a role as a rat metabolite. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5E)-tetradecadienoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,5E)-tetradeca-2,5-dienethioate"
+CC/C=C\C/C=C\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\C/C=C\CCC(=O)[O-],"The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 13S,14S-epoxy-DHA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosanoid anion and an epoxydocosahexaenoate. It is a conjugate base of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.","(4Z,7Z,9E,11E)-12-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-4,7,9,11-tetraenoate"
+C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O,"The molecule is a glycoside and a betalain. It is functionally related to a betanidin.
+The molecule is a natural product found in Opuntia, Portulaca smallii, and other organisms with data available.","(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate"
+COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C5C(=C4)C[C@H]([N+]5=C/C=C/6\C[C@H](NC(=C6)C(=O)O)C(=O)O)C(=O)[O-])O)CO)O)O)C(=O)O)O)O)O,"The molecule is a betalain and a glycoside. It is functionally related to a betanidin.
+The molecule is a natural product found in Beta vulgaris with data available.","(2S)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate"
+CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C.O.O.O,The molecule is an inhibitor of the influenza neuraminidase enzyme and is used as therapy of acute symptomatic influenza A and B. Peramivir has not been associated with serum enzyme elevations during therapy or with clinically apparent liver injury.,"(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate"
+CC(=CC(=O)C/C(=C/CC1COC(=O)C1=C)/C)C,"The molecule is a butan-4-olide. It is functionally related to an alpha-methylene gamma-butyrolactone.
+The molecule is a natural product found in Anthemis cotula and Anthemis auriculata with data available.","4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one"
+C[C@H]1[C@@H]([C@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O,The molecule is a UDP-rhamnose in which the rhamnose component has L-configuration. It is a conjugate acid of an UDP-L-rhamnose(2-).,"[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate"
+CC/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is a Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA, a monounsaturated fatty acyl-CoA and a tetradecenoyl-CoA. It is functionally related to a coenzyme A and a cis-11-tetradecenoic acid. It is a conjugate acid of a cis-tetradec-11-enoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-tetradec-11-enethioate"
+C1[C@H](C=N[C@@H]1C(=O)O)O,"The molecule is a 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a human metabolite. It is functionally related to a (S)-1-pyrroline-5-carboxylic acid. It is a conjugate acid of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate. It is an enantiomer of a (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid.","(2S,4R)-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid"
+C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O,"The molecule is a beta-D-glucoside. It is functionally related to a phaseic acid.
+The molecule is a natural product found in Persea americana, Vicia faba, and Juniperus phoenicea with data available.","(2Z,4E)-5-[(1R,3S,5R,8S)-8-hydroxy-1,5-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid"
+C([C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O)O,"The molecule is the L-enantiomer of galactopyranose. It is a L-galactose and a galactopyranose.
+The molecule is a natural product found in Dixoniella grisea and Rhodella reticulata with data available.","(3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol"
+C1C=NN=C1,The molecule is a pyrazole. It is a conjugate acid of a 4H-pyrazol-4-ide. It is a tautomer of a 3H-pyrazole and a 1H-pyrazole.,4H-pyrazole
+COC(=O)[C@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O,"The molecule is a methyl 17-hydroxy-20xi-yohimban-16-carboxylate.
+The molecule is a natural product found in Corynanthe johimbe, Alstonia yunnanensis, and other organisms with data available.","methyl (1S,15S,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate"
+CC1=CC=C(O1)C=O,"The molecule is a member of furans and an aldehyde. It has a role as a Maillard reaction product, a human metabolite, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a flavouring agent.
+The molecule is a natural product found in Campsis grandiflora, Castanopsis cuspidata, and other organisms with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",5-methylfuran-2-carbaldehyde
+C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCC(CO)O)COP(=O)(O)O)O,"The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It is functionally related to a dUMP.","[(2R,3S,5R)-5-[5-(4,5-dihydroxypentyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCS(=O)CCCCC(=O)N(CCNC(=O)CCC(=O)N)CCNC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)N)CO)O)O)O)O,"The molecule is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the terminal amino group of a (2-{[2-(4-amino-4-oxobutanamido)ethyl]amino}ethyl)amino chain, to the -NH- group proximal to the amino-acid-linked amino group of which is also linked an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide unit via a 5-(ethylsulfinyl)pentanoyl chain.","(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[2-[2-[(4-amino-4-oxobutanoyl)amino]ethyl-[5-[2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethylsulfinyl]pentanoyl]amino]ethylamino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide"
+CC(CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C,The molecule is an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-) in which the anomeric centre has alpha-configuration. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-alpha-D-GlcNAc(PP-Dol).,"[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] phosphate"
+CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O,The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tetracosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is functionally related to a 14-methylhexadecasphingosine and a tetracosanoic acid.,"N-[(E,2S,3R)-3-hydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracosanamide"
+CC(C)CC1=CN=C(C(=O)N1)C(C)C,"The molecule is a member of the class of pyrazinones that is pyrazin-2(1H)-one substituted by isopropyl and isobutyl groups at positions 3 and 6, respectively. It is a natural product found in Staphylococcus aureus. It has a role as a bacterial metabolite.",6-(2-methylpropyl)-3-propan-2-yl-1H-pyrazin-2-one
+C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O,"The molecule is a monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a hepatotoxic agent and an apoptosis inducer. It is a monoterpenoid, a dicarboxylic acid, a bridged compound and an oxabicycloalkane. It is functionally related to a cantharidin.","(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid"
+CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C.CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2,"The molecule is a camphorsulfonate salt obtained by reaction of rucaparib with one molar equivalent of (1S,4R)-camphorsulfonic acid. It is an inhibitor of poly (ADP-ribose) polymerase and is used as monotherapy for advanced ovarian cancer and deleterious germline or somatic BRCA mutation. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is a camphorsulfonate salt and an azepinoindole. It contains a (S)-camphorsulfonate and a rucaparib(1+).","[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one"
+C[C@@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)[S@](=N)(=O)C)C4=CN=CC5=C4C=CN5,The molecule is under investigation in clinical trial NCT03682289 (Phase II Trial of AZD6738 Alone and in Combination With Olaparib).,"imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane"
+C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[CuH].[CuH].[CuH].[CuH].[CuH].[CuH],"The molecule is an organocopper compound and mild hydride source that is used in homogeneous catalysis of conjugate reduction reactions of various compounds. Copper is a chemical element with the symbol Cu and atomic number 29. Copper is an essential elements in plants and animals as it is required for the normal functioning of more than 30 enzymes. It occurs naturally throughout the environment in rocks, soil, water, and air. (L277, L278, L281)",copper monohydride;triphenylphosphane
+C[C@]12CCCC([C@@H]1[C@H](CC(=C)[C@@H]2CC[C@](C)(C=C)O)O)(C)C,"The molecule is a natural product found in Larix gmelinii, Larix gmelinii var. olgensis, and Larix gmelinii var. gmelinii with data available.","(1S,4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-ol"
+C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,"The molecule is a 24-hydroxycholesterol that has S configuration at position 24. It is the major metabolic breakdown product of cholesterol in the brain. It has a role as a mouse metabolite, a biomarker and a human blood serum metabolite.
+The molecule is a natural product found in Homo sapiens with data available.","(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol"
+C[C@H](C1=CN=C(C=C1)C(F)(F)F)[S@@](=NC#N)(=O)C,"The molecule is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at the sulfur atom and R configuration at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (SC,RS)-sulfoxaflor.",[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfanylidene]cyanamide
+CCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O,The molecule is a galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group.,"[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-2-hydroxy-3-pentoxypropoxy]oxan-4-yl] hydrogen sulfate"
+C(CC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)CCO,"The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. It is a leukotriene, a long-chain fatty acid, a secondary alcohol, a primary alcohol, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It is functionally related to a leukotriene B4. It is a conjugate acid of a 12-oxo-20-hydroxyleukotriene B4(1-).","(5S,6Z,8E,10E,14Z)-5,20-dihydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid"
+C1=CC(=CC(=C1)OS(=O)(=O)[O-])CCC(=O)[O-],"The molecule is a 3-(3-sulfooxyphenyl)propanoic acid anion obtained by deprotonation of the carboxy and sulfo groups of 3-(3-sulfooxyphenyl)propanoic acid. It is a 3-(3-sulfooxyphenyl)propanoic acid anion, a monocarboxylic acid anion and a phenyl sulfate oxoanion. It is a conjugate base of a 3-(3-sulfooxyphenyl)propanoic acid.",3-(3-sulfonatooxyphenyl)propanoate
+CCC(C)CC(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C(=O)O)C,"The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyran, a carboxylic ester, a beta-diketone, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide.","7-(2,4-dimethylhexanoyloxy)-7-methyl-6,8-dioxoisochromene-3-carboxylic acid"
+C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O,"The molecule is a steroid glucosiduronic acid that is estriol in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a 17beta-hydroxy steroid. It is functionally related to an estriol. It is a conjugate acid of an estriol 16-O-(beta-D-glucuronide)(1-).","(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
+CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O,"The molecule is a 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have S configuration. It is a conjugate acid of a (S,S)-9,10-dihydroxyoctadecanoate.","(9S,10S)-9,10-dihydroxyoctadecanoic acid"
+CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C=C/CCCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as (9Z,11Z)-octadecadienoyl. It has a role as a mouse metabolite. It is functionally related to an octadeca-9,11-dienoic acid.","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] (9Z,11Z)-octadeca-9,11-dienoate"
+C/C(=C\CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)O)/C)/CCCC(C)(C)O,"The molecule is a class I yanuthone that is yanuthone E in which the sesquiterpenoid double bond furthest from the epoxycyclohexenone ring has undergone formal addition of water to give the corresponding tertiary alcohol. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a tertiary alcohol, a dicarboxylic acid monoester, a secondary alcohol and a triol. It is functionally related to a yanuthone E and a 3-hydroxy-3-methylglutaric acid.","3-hydroxy-5-[[(1R,2R,6R)-2-hydroxy-6-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-methyl-5-oxopentanoic acid"
+C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)N,The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.,"(2S,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid"
+CC/C=C\C[C@H](/C=C/C=C\CCCCCCCC(=O)O)OO,"The molecule is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 13 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13R-stereoisomer). It is functionally related to a (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoate. It is an enantiomer of a (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid.","(9Z,11E,13R,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid"
+CCCCC/C=C\C/C=C\C=C/1\[C@H](O1)C/C=C\CCCC(=O)O,"The molecule is an EpETE that is (5Z,9Z,11Z,14Z)-icosatetraenoic acid in which the epoxide function is located across positions 8 and 9. It is a conjugate acid of a (5Z,8R,9Z,11Z,14Z)-8,9-epoxyicosatetraenoate.","(Z)-7-[(2R,3Z)-3-[(2Z,5Z)-undeca-2,5-dienylidene]oxiran-2-yl]hept-5-enoic acid"
+CC(CC=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,"The molecule is a glutathione conjugate that is the product of a glutathione conjugate addition reaction with crotonaldehyde. It is an organic sulfide, a glutathione conjugate, an aldehyde and a S-substituted glutathione. It is functionally related to a crotonaldehyde.",(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(4-oxobutan-2-ylsulfanyl)propan-2-yl]amino]-5-oxopentanoic acid
+CC1=C(C2=CC=CC=C2C(=C1SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O)O,"The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione.","(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-3-(1,4-dihydroxy-3-methylnaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate"
+C1=CC=C(C=C1)CCNC(=S)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+],The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-[(2-phenylethyl)carbamothioyl]glutathione; major species at pH 7.3. It is a conjugate base of a S-[(2-phenylethyl)carbamothioyl]glutathione.,(2S)-2-azaniumyl-5-[[(2R)-1-(carboxylatomethylamino)-1-oxo-3-(2-phenylethylcarbamothioylsulfanyl)propan-2-yl]amino]-5-oxopentanoate
+CCC1C(O1)C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-],"The molecule is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3 It is a docosanoid anion, a long-chain fatty acid anion and an epoxydocosatetraenoate. It is functionally related to a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid.","(7Z,10Z,13Z,16Z)-18-(3-ethyloxiran-2-yl)octadeca-7,10,13,16-tetraenoate"
+CC(C)[C@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl,The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of (S)-verapamil and hydrogen chloride. It is an enantiomer of a dexverapamil hydrochloride.,"(2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)[O-])O)O)O)O,The molecule is a carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is a conjugate base of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp.,"(2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate"
+CC(=CCC[C@]1([C@H]2CCC(=C)[C@@H]1C2)C)C,"The molecule is a sesquiterpene consisting of a bicyclo[3.1.1]heptane skeleton substituted at position 2 by a methylidene group and at position 6 by methyl and 4-methylpent-3-en-1-yl groups (the all-S diastereoisomer). It has a role as a plant metabolite. It is a bridged compound and a sesquiterpene.
+The molecule is a natural product found in Asarum fauriei, Encelia canescens, and Solidago canadensis with data available.","(1S,5S,6S)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane"
+CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(C)(C)O)C,"The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a plant metabolite and a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.","2-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol"
+CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C,"The molecule is a member of the cadinene family of sesquiterpenes having a 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene skeleton with 1S,4aR,8aS-stereochemistry. It is isolated from the essential oils of several plant species. It has a role as a plant metabolite. It is a cadinene and a polycyclic olefin.","(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene"
+CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C,"The molecule is a sesquiterpene that is cyclohexene that is substituted at positions 1, 3, 4, and 4 by isopropyl, isopropenyl, methyl, and vinyl groups, respectively (the R,R stereoisomer). It has a role as an apoptosis inducer and a plant metabolite. It is a monocyclic hydrocarbon, a cyclic olefin and a sesquiterpene.","(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene"
+[2H]OC,"The molecule is a deuterated compound, an alkyl alcohol, a one-carbon compound, a primary alcohol and a volatile organic compound.",deuteriooxymethane
+C(CO)CCl,"3-chloropropanol-1 appears as a colorless liquid with a mild odor. Slightly denser than water. Toxic by ingestion and inhalation. Flash point 270 °F. Used to make plastics, resins and other chemicals.",3-chloropropan-1-ol
+CSCCCCCCCC[C@@H](C(=O)[O-])NO,"The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxyhexahomomethioninate. It is a conjugate base of a N-hydroxy-L-hexahomomethionine.",(2S)-2-(hydroxyamino)-10-methylsulfanyldecanoate
+CCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,The molecule is an O-acylcarnitine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite. It is functionally related to a pentadecanoic acid.,3-pentadecanoyloxy-4-(trimethylazaniumyl)butanoate
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC(C)C)C(=O)[O-],"The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-arachidonoyl-L-leucine.","(2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]-4-methylpentanoate"
+CC/C=C\C/C=C\[C@H](/C=C\CCCCCCCC(=O)[O-])OO,"The molecule is a hydroperoxyoctadecatrienoate obtained by deprotonation of the carboxylic acid group of (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. Major microspecies at pH 7.3. It is functionally related to an alpha-linolenate. It is a conjugate base of a (9Z,11S,12Z,15Z)-11-hydroperoxyoctadecatrienoic acid. It is an enantiomer of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.","(9Z,11S,12Z,15Z)-11-hydroperoxyoctadeca-9,12,15-trienoate"
+CC/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)O)OO,"The molecule is (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoic acid in which the 8-hydroperoxy group has R-configuration. It is a conjugate acid of a (5Z,8R,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate.","(5Z,8R,9E,11Z,14Z,17Z)-8-hydroperoxyicosa-5,9,11,14,17-pentaenoic acid"
+CCCCCCCCCCCCC,"Tridecane appears as an oily straw yellow clear liquid with a hydrocarbon odor. Flash point 190-196 °F. Specific gravity 0.76. Boiling point 456 °F. Repeated or prolonged skin contact may irritate or redden skin, progressing to dermatitis. Exposure to high concentrations of vapor may result in headache and stupor.
+The molecule is a straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. It has a role as a plant metabolite and a volatile oil component.
+The molecule is a natural product found in Dryopteris assimilis, Thyanta perditor, and other organisms with data available.",tridecane
+CCCCCCCCCCCCCCCCCCCCO,"The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 20 carbon atoms. It is a long-chain primary fatty alcohol and a fatty alcohol 20:0.
+The molecule is a natural product found in Lonicera japonica, Artemisia baldshuanica, and other organisms with data available.",icosan-1-ol
+C1=C(NC(=C1)C=O)CO,"The molecule is a pyrrole having formyl and hydroxymethyl substituents at positions 2 and 5 respectively; useful as indicator of advanced stages of the Maillard reaction, which produces advanced glycation end-products (AGEs). It has a role as a hapten. It is a member of pyrroles, an aldehyde and an aromatic primary alcohol.5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde is a natural product found in Stellaria dichotoma, Morus alba, and Rehmannia glutinosa with data available.",5-(hydroxymethyl)-1H-pyrrole-2-carbaldehyde
+CSCCCCCCC[C@@H](C(=O)[O-])NO,"The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxypentahomomethioninate. It is a conjugate base of a N-hydroxy-L-pentahomomethionine.",(2S)-2-(hydroxyamino)-9-methylsulfanylnonanoate
+C1=CC(=CC=C1NC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)[131I],The molecule is under investigation in clinical trial NCT03030885 (Use of an Experimental Radiopharmaceutical (131I-MIP-1095) in Men With Metastatic Castration-Resistant Prostate Cancer (mCRPC)).,(2S)-2-[[(1S)-1-carboxy-5-[(4-(131I)iodanylphenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
+CC1=C(C(=CC=C1)C)C(=O)O,"The molecule is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate.","2,6-dimethylbenzoic acid"
+C1[C@H]([C@@H](CO[C@H]1C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O,The molecule is a norlignan that is an isomer of agatharesinol in which the dihydroxypentene side chain is cyclised. It is functionally related to an agatharesinol.,"(3S,4S,6R)-4,6-bis(4-hydroxyphenyl)oxan-3-ol"
+CCCCC(C(CO)O)O,"The molecule is a triol comprising heptane substituted with hydroxy groups at C-1, -2 and -3. It derives from a hydride of a heptane.","heptane-1,2,3-triol"
+C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)N)C=C3,The molecule is a polycyclic aromatic hydrocarbon belongs to the family of mutagen benzo(a)pyrene. 1-aminobenzo(a)pyrene consists of five fused rings with an amino-group attached to the first carbon atom of the aromatic hydrocarbon ring with potential carcinogenicity.,benzo[a]pyren-1-amine
+CCN(CC)CCNC(=O)C1=CC=C(C=C1)N=O,The molecule is a benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is a member of benzamides and a nitroso compound.,N-[2-(diethylamino)ethyl]-4-nitrosobenzamide
+C1[C@@H]([C@@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@]2(C=CC(=O)C5=C(C=C4)O)O)O,"The molecule is a polyphenol.
+The molecule is a natural product found in Alternaria cassiae, Alternaria eichhorniae, and other organisms with data available.","(1S,12aR,12bS)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione"
+C[C@@H]1[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)C1=C)[O-])(C)O)C,"The molecule is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol, a macrocyclic lactone, an olefinic compound and an organic heterotricyclic compound. It is functionally related to a Senecivernine.","(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O,The molecule is a steroid glucuronide anion that is the conjugate base of 17alpha-estradiol 7-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 17alpha-estradiol 17-O-(beta-D-glucuronide).,"(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate"
+C1[C@H]([C@@H]([C@@](OC1C(=O)O)(COP(=O)(O)O)O)O)O,The molecule is a ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7. It is a conjugate acid of a (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate.,"(4R,5S,6S)-4,5,6-trihydroxy-6-(phosphonooxymethyl)oxane-2-carboxylic acid"
+CC1=C(/C(=C/C2=C(C(=C(N2)/C=C\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C=C)C)C)CCC(=O)O)/NC1=O)CCC(=O)O,The molecule is a linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It is a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a biliverdin beta(2-).,3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(5Z)-4-ethenyl-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-3-methylpyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoic acid
+CC[C@](C)(C#N)O,"The molecule is the (2R)-enantiomer of 2-hydroxy-2-methylbutanenitrile.
+The molecule is a natural product found in Caenorhabditis elegans with data available.",(2R)-2-hydroxy-2-methylbutanenitrile
+C1C(=O)[C@H]([C@@H]([C@H](O1)CO)O)O,"The molecule is an organic heterocyclic compound, a cyclic ketone, a member of 3-pyrones, a cyclic ether, a triol and an anhydrohexose.
+The molecule is a natural product found in Morchella esculenta and Morchella vulgaris with data available.","(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one"
+CC(C)OC1CN(C1)C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N,"The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-isopropoxyazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It is functionally related to an abacavir.","[(1S,4R)-4-[2-amino-6-(3-propan-2-yloxyazetidin-1-yl)purin-9-yl]cyclopent-2-en-1-yl]methanol"
+C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3N4CC(C4)F)N)CO,"The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It is functionally related to an abacavir.","[(1S,4R)-4-[2-amino-6-(3-fluoroazetidin-1-yl)purin-9-yl]cyclopent-2-en-1-yl]methanol"
+C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O,"The molecule is an indolocarbazole.
+The molecule is an orally bioavailable indolocarbazole derivative with antineoplastic properties. Lestaurtinib inhibits autophosphorylation of FMS-like tyrosine kinase 3 (FLT3), resulting in inhibition of FLT3 activity and induction of apoptosis in tumor cells that overexpress FLT3. (NCI05)","(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one"
+C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)C,"The molecule is a steroid glucuronide anion that is the conjugate base of hyocholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyocholic acid 6-O-(beta-D-glucuronide).","(2S,3S,4S,5R,6R)-6-[[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxylatobutan-2-yl]-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate"
+C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C,"The molecule is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholic acid. It is functionally related to a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxocholoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanethioate"
+C1=C(OC(=C1)NO)/C=N/NC(=O)N,"The molecule is a member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine. It is a member of hydroxylamines, a semicarbazone and a member of furans.",unknown
+C[C@@H](C1CCCCC1)N2C3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)C#N)N=C2C5=CC6=C(C=C5Br)OCO6,"The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by (1S)-1-cyclohexylethyl, 6-bromo-1,3-benzodioxol-5-yl, and 4-(cyanoanilino)acyl groups at positions 1, 2 and 5, respectively. It is an allosteric modulator of protease-activated receptor 2 (IC50 = 23 nM) and exhibits anti-osteoarthritis properties. It has a role as an anti-inflammatory agent, a PAR2 negative allosteric modulator and an autophagy inducer. It is a secondary carboxamide, a nitrile, a member of benzimidazoles, a member of benzodioxoles and an organobromine compound.","2-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-cyanophenyl)-1-[(1S)-1-cyclohexylethyl]benzimidazole-5-carboxamide"
+C1=C(C=C(C=C1N)O)C(=O)O,"The molecule is a monohydroxybenzoic acid that is 3-hydroxybenzoic acid carrying an additional amino substitutent at position 4. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-5-hydroxybenzoate.
+The molecule is a natural product found in Salinispora arenicola, Amycolatopsis mediterranei, and Streptomyces collinus with data available.",3-amino-5-hydroxybenzoic acid
+C1=CC=[N+](C=C1)[O-],The molecule is the pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. It has a role as a drug metabolite.,1-oxidopyridin-1-ium
+C1=NC2=NC(=NC(=C2N1)N)F,"The molecule is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is an organofluorine compound and a member of purines.
+The molecule is a fluorinated heterocyclic 2-ring compound. 2-fluoroadenine is the base moiety for many carbocyclic and acyclic nucleoside analogues, which may be used in antineoplastic studies.",2-fluoro-7H-purin-6-amine
+C1=NC(C(=O)N1)CCC(=O)O,"The molecule is an imidazol-4-one having a 2-carboxyethyl substituent at the 5-position. It has a role as a mouse metabolite. It is an imidazolone and a monocarboxylic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide and a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-).","3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid"
+CCCC(C)C1(C(=O)NC(=S)[N-]C1=O)CC.[Na+],"The molecule is the sodium salt form of thiopental, an ultrashort-acting barbituric acid derivative, with anesthetic activity. Thiopental binds to the chloride ionophore site of the gamma-aminobutyric acid (GABA)-A/chloride ionophore receptor complex, thereby enhancing the inhibitory actions of GABA-A in the brain. This leads to synaptic inhibition, decreased neuronal excitability and induction of anesthesia. In addition, this agent decreases glutamate (Glu) responses.","sodium;5-ethyl-5-pentan-2-yl-2-sulfanylidenepyrimidin-3-ide-4,6-dione"
+CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCCCO,"The molecule is a synthetic analogue of ubiquinone (also known as Coenzyme Q10), a vital cell antioxidant and essential component of the Electron Transport Chain (ETC). It has been proposed that by interacting with the ETC, idebenone increases ATP production required for mitochondrial function, reduces free radicals, inhibits lipid peroxidation, and consequently protects the lipid membrane and mitochondria from oxidative damage. More specifically, idebenone is thought to transfer electrons directly to complex III of the mitochondrial ETC, thereby circumventing complex I and restoring cellular energy (ATP) generation.   Due to its ability to reduce oxidative damage and improve ATP production, idebenone was originally investigated for its potential use in Alzheimer's Disease and other cognitivie disorders. Lack of improvement in cognitive function halted its production for these conditions, however it continues to be investigated for use in other conditions associated with mitochondrial damage.   Idebenone is currently only indicated for use by the European Medicines Agency (EMA) for the treatment of visual impairment in adolescent and adult patients with Leber’s Hereditary Optic Neuropathy (LHON). LHON is a mitochondrially inherited degeneration of retinal ganglion cells, resulting in acute central vision loss. Due to its biochemical mode of action, it's thought that idebenone may re-activate viable-but-inactive retinal ganglion cells (RGCs) in LHON patients. It is not currently approved for use by either the Food and Drug Administration (USA) or Health Canada.","2-(12-hydroxydodecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione"
+C1=CC(=CC=C1CCNC(=O)CCCS)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)OS(=O)(=O)[O-])O)O,"The molecule is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH by loss of two protons, one from each of its sulfo and carboxy groups. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-[CH2]2NHC(O)[CH2]3SH.","(2S,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate"
+C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC=O,"The molecule is a glycoside that consists of an alpha-D-mannose residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which in turn is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a disaccharide derivative.","methyl 6-[(2S,3S,4S,5R,6R)-5-formamido-3-hydroxy-6-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexanoate"
+CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCC/C=C\CCCCCCCC)O,The molecule is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine.,[(2R)-2-hydroxy-3-[(Z)-octadec-1-enoxy]propyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4C3=CCC(=O)C4,"The molecule is a 3-oxo-5alpha-steroid that is 5alpha-estrane which is substituted by an oxo group at position 3, a hydroxy group at the 17beta position, and which has a double bond between positions 1 and 10. It is a 19-norsteroid arising from successive oxidation of dihydrotestosterone at C19. It is a C18-steroid, a 17beta-hydroxy steroid and a 3-oxo-5alpha-steroid.","(5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one"
+C1C[C@H](OC[C@@H]1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=C(C=C4)OC5=CC=CC=C5)Cl)CO,"The molecule is an orally available reversible inhibitor of Bruton's tyrosine kinase (BTK; Bruton agammaglobulinemia tyrosine kinase), with potential antineoplastic activity. Upon administration, nemtabrutinib non-covalently binds to and inhibits the activity of both the wild-type and the C481S mutated form of BTK, a resistance mutation in the BTK active site in which cysteine is substituted for serine at residue 481. This prevents the activation of the B-cell antigen receptor (BCR) signaling pathway and BTK-mediated activation of downstream survival pathways. This leads to an inhibition of the growth of malignant B-cells that overexpress BTK. Compared to other BTK inhibitors, nemtabrutinib does not require interaction with the BTK C481 site and inhibits the proliferation of cells harboring the BTK C481S mutation. BTK, a member of the Src-related BTK/Tec family of cytoplasmic tyrosine kinases, is overexpressed or mutated in B-cell malignancies; it plays an important role in the development, activation, signaling, proliferation and survival of B-lymphocytes.","(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone"
+C[C@@H](C(F)(F)F)N1C(=C(C(=N1)C2=CC=C(C=C2)CNC(=O)C3=C(C=CC(=C3)F)OC)C(=O)N)N,"The molecule is an orally available, selective, non-covalent Bruton's tyrosine kinase (BTK) inhibitor with potential antineoplastic activity. Upon oral administration, pirtobrutinib selectively and reversibly binds to BTK. This prevents both the activation of the B-cell antigen receptor (BCR) signaling pathway and BTK-mediated activation of downstream survival pathways, thereby inhibiting the growth of malignant B-cells that overexpress BTK. Reversible binding of LOXO-305 may preserve antitumor activity in the presence of certain acquired resistance mutations, including C481 mutated BTK, and limit toxicity associated with inhibition of other non-BTK kinases. BTK, a member of the Src-related BTK/Tec family of cytoplasmic tyrosine kinases, is overexpressed or mutated in B-cell malignancies; it plays an important role in the development, activation, signaling, proliferation and survival of B-lymphocytes.","5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide"
+CC/C=C\C/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O,"The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.","(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-azaniumyl-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoate"
+CC/C=C\C/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\CCC(=O)[O-])O)O,"The molecule is a docosanoid anion that is the conjugate base of (7R,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion.","(4Z,7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-4,8,10,12,16,19-hexaenoate"
+C(CCC/C=C\CC1C(O1)CCCCCO)CCCC(=O)[O-],"The molecule is an octadecanoid anion that is the conjugate base of 18-hydroxy-12,13-epoxy-(9Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3 It is an octadecanoid anion, an omega-hydroxy-long-chain fatty acid anion and an epoxy fatty acid anion. It is functionally related to a vernolate. It is a conjugate base of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoic acid.",(Z)-11-[3-(5-hydroxypentyl)oxiran-2-yl]undec-9-enoate
+C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O,The molecule is a CDP-sugar having aldehydo-D-ribose as the sugar component with the CDP moiety attached at position 5. It is functionally related to an aldehydo-D-ribose. It is a conjugate acid of a CDP-D-ribose(2-).,"[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] hydrogen phosphate"
+CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)O)N,"The molecule is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, O-sulfo-L-tyrosine, L-threonine, L-lysine and D-leucine residues coupled in sequence.",(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
+CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively. It is functionally related to an octadecanoic acid and a valeric acid.",[(2R)-3-octadecanoyloxy-2-pentanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)OO2)OO,"The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine, a prostanoid and a hydroperoxy fatty ester. It is functionally related to a prostaglandin G2. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion.","[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate"
+C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C,"The molecule is a cholanic acid conjugate anion that is the conjugate base of 7-oxotaurolithocholic acid, obtained by deprotonation of the sulfonic acid group; major species at pH 7.3. It is a cholanic acid conjugate anion and an organosulfonate oxoanion. It is a conjugate base of a 7-oxotaurolithocholic acid.","2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate"
+CC(CCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\CCCC(=O)[O-])O)O,"The molecule is a thromboxane anion that is the conjugate base of 19-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is functionally related to a thromboxane A2(1-). It is a conjugate base of a 19-hydroxythromboxane A2.","(Z)-7-[(1S,3R,4S,5S)-3-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoate"
+C1=CC(=CC=C1CCCC(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N,The molecule is a sulfonamide consisting of 4-phenylbutanoic acid with a 4-aminobenzenesulfonamido group at the phenyl 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.,4-[4-[(4-aminophenyl)sulfonylamino]phenyl]butanoic acid
+CC(=C)CCO,"The molecule is a primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has a role as a metabolite. It is a primary alcohol and a homoallylic alcohol.
+The molecule is a natural product found in Cananga odorata, Bistorta manshuriensis, and other organisms with data available.",3-methylbut-3-en-1-ol
+C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)O)C[N+]5=CC=C(C=C5)CCS(=O)(=O)O.[Na],"The molecule is the sodium salt form of cefpimizole, a semisynthetic, broad-spectrum, third-generation cephalosporin with antibacterial activity. Cefpimizole binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.",
+CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CC[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C,"The molecule is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol.","(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol"
+CN1C(=NN(C1=O)/C(=N\S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)/[O-])OC,The molecule is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is a conjugate base of a flucarbazone.,unknown
+C1=CC(=C(C=C1Cl)Cl)Cl,"1,2,4-trichlorobenzene appears as colorless liquid or white solid with a sharp chlorobenzene odor. Melting point 16.95 °C (62.5 °F). (USCG, 1999)
+The molecule is a trichlorobenzene with chloro substituents at positions 1, 2 and 4.
+The molecule is available on the acute (short-term), chronic (long-term), reproductive, developmental, and carcinogenic effects of 1,2,4-trichlorobenzene in humans. Local irritation of the lungs and dyspnea have been reported in animals following acute inhalation exposure. Chronic oral exposure has been observed to result in increased adrenal weights and vacuolization of the zona fasciculata in the cortex in rats. Liver effects have also been reported following chronic oral exposure in rats. EPA has classified 1,2,4-trichlorobenzene as a Group D, not classifiable as to human carcinogenicity.
+The molecule is an organochloride aromatic compound and one of the three isomeric forms of trichlorobenzene. Trichlorobenzene is used as a solvent. (L223)","1,2,4-trichlorobenzene"
+CNC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@@H]([C@H]([C@H]2O)NC)OC)N)N,"The molecule is an amino sugar.
+The molecule is a natural product found in Streptomyces sannanensis and Streptomyces tenjimariensis with data available.","(1R,2R,3S,5S,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-5-methoxy-6-(methylamino)cyclohexan-1-ol"
+C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=C[C@]34C)O,"The molecule is a methyl prednisolone-16-carboxylate, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It is functionally related to a prednisolone-16alpha-carboxylic acid.","methyl (8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carboxylate"
+CC(=C)[C@@H]1[C@H]2[C@@H]3[C@]4([C@@]([C@@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.C[C@]12[C@H]3[C@@H]4[C@H]([C@H]([C@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O,"Cocculus appears as a poisonous berry, the dried fruit of Anamirta cocculus L. Contains several substances including about one percent picrotoxin. Pure picrotoxin occurs as shiny leaflets with an intensely bitter taste or as a microcrystalline powder. Very poisonous!. Used in medicine as a central nervous system stimulant and antidote for barbiturate poisoning. Not currently regarded as a useful therapeutic agent.","(1S,3R,5S,8S,9S,12R,13S,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1S,3R,5S,8S,9S,12R,13S,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione"
+C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O)O)O)O)O)O,"The molecule is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as benzyl. It has a role as a Camellia sinensis metabolite. It is functionally related to a benzyl alcohol.
+The molecule is a natural product found in Salacia chinensis, Chimonanthus praecox, and other organisms with data available.","(2R,3R,4S,5S,6R)-2-phenylmethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol"
+CCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O,The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxyhexanoyl-CoA.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyhexanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CC(=C)[C@H]1CC[C@@](OC(=O)C1)(C)O,"The molecule is a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one in which the stereocentre at position 7 has S-configuration. It is functionally related to a (1R,4S)-1-hydroxylimonen-2-one.","(4S,7S)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one"
+CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O,The molecule is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is a conjugate base of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol).,"[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate"
+C1=CC(=C(C2=C1C(=CN2)C[C@@H](C(=O)[O-])[NH3+])Cl)Cl,"The molecule is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.","(2S)-2-azaniumyl-3-(6,7-dichloro-1H-indol-3-yl)propanoate"
+CN(C1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)O,"The molecule is a tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.","(3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid"
+CC1(CC(=O)CC(N1)(C)C)C,"The molecule is a member of piperidones.
+The molecule is a natural product found in Caroxylon tetrandrum and Agelas oroides with data available.","2,2,6,6-tetramethylpiperidin-4-one"
+CC1=C(C2=NC=NN2C=C1C3=C(C4=C(N3)C=CC(=C4)C5CCN(CC5)CC(=O)N)C(C)C)C,"The molecule is an immunomodulator and an antagonist of toll-like receptors 7 and 8. It is also is under investigation in clinical trial NCT04269356 (Study to Assess the Way the Body Absorbs, Distributes, Breaks Down and Eliminates Radioactive BMS-986256 in Healthy Male Participants).","2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide"
+C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H](C[C@H](C3(C)C)O)O)C,"The molecule is a phytocassane that is ent-podocarp-12-ene-11-one carrying two alpha-hydroxy substituents at positions 1 and 3 as well as vinyl and beta-methyl substituents at positions 13 and 14, respectively. It is a diol and a phytocassane.
+The molecule is a natural product found in Oryza sativa with data available.","(1S,4aR,4bR,5S,7R,8aR,10aR)-2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one"
+C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O.[177Lu+3],"The molecule is a radioconjugate consisting of the tyrosine-containing somatostatin analog Tyr3-octreotate (TATE) conjugated with the bifunctional, macrocyclic chelating agent tetra-azacyclododecanetetra-acetic acid (DOTA) and radiolabeled with the beta-emitting radioisotope lutetium Lu 177, with potential imaging and antineoplastic activities. Lutetium Lu 177 dotatate binds to somatostatin receptors (SSTRs), with high affinity to type 2 SSTR, present on the cell membranes of many types of neuroendocrine tumor (NET) cells. Upon binding and internalization, this radioconjugate specifically delivers a cytotoxic dose of beta radiation to SSTR-positive cells. Tyr3-octreotate (TATE) is an octreotide derivative in which phenylalanine at position 3 is substituted by tyrosine and position 8 threoninol is replaced with threonine. SSTRs have been shown to be present in large numbers on NET and their metastases, while most other normal tissues express low levels of SSTRs.",unknown
+C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O,The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#13. It is functionally related to an oscr#13. It is a conjugate acid of an oscr#13-CoA(4-).,"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoct-2-enethioate"
+C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)[O-])O)O,"The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#18, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#18.","11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyundecanoate"
+C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O,The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#27. It is functionally related to an oscr#27. It is a conjugate acid of an oscr#27-CoA(4-).,"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (E)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadec-2-enethioate"
+C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)[O-])O)O,"The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#28, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#28.","16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate"
+CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-],The molecule is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a C-nitro compound. It is functionally related to a 4-nitrophenol.,(4-nitrophenyl) acetate
+CC/C=C\C/C=C\C[C@@H](C(/C=C/C=C/C=C\CCCCCC(=O)O)O)O,"The molecule is a docosanoid that is (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 13 and 14. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate.","(7Z,9E,11E,14S,16Z,19Z)-13,14-dihydroxydocosa-7,9,11,16,19-pentaenoic acid"
+CC/C=C\C[C@@H](/C=C/C=C\C=CC=C[C@@H]([C@@H](C/C=C\CCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N)O,"The molecule is a docosanoid that is (7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 8S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a dicarboxylic acid, a dipeptide, a docosanoid, an organic sulfide and a secondary allylic alcohol. It is a conjugate acid of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoate(1-).","(4Z,7R,8S,13Z,15E,17S,19Z)-8-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-7,17-dihydroxydocosa-4,9,11,13,15,19-hexaenoic acid"
+CC/C=C\C[C@H]([C@H](C=CC=CC=CC/C=C\C/C=C\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O,"The molecule is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of 16(S)-glutathionyl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.","(4Z,7Z,16S,17R,19Z)-16-[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-(carboxylatomethylamino)-3-oxopropyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-hexaenoate"
+CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CO)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N,"The molecule is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N-acetyl-L-alpha-glutamyl, L-arginyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl and L-lysinamide residues coupled in sequence.","(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid"
+C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O)O)O)O,The molecule is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid anion. It is a conjugate base of a glucuronoxylan D-glucuronate.,"(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5R)-4-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-2-carboxylate"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)S(=O)(=O)O,The molecule is a 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has beta configuration at the anomeric centre. It is a conjugate acid of a 6-sulfo-beta-D-quinovose(1-).,"[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methanesulfonic acid"
+CCSCC1=CC2=C(C=C1)N3[C@@H]4C[C@@H]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)C(=O)OOC,The molecule is a semi-synthetic compound shown to protect multiple nerve cell types from a variety of insults leading to programmed cell death (apoptosis) which could improve the survival of dopamine neurons prior to and after transplantation.,"methyl (15S,16S,18S)-10,23-bis(ethylsulfanylmethyl)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboperoxoate"
+CCC(C)C(=O)OC,"The molecule is a fatty acid ester.
+The molecule is a natural product found in Nepeta nepetella, Origanum syriacum, and other organisms with data available.",methyl 2-methylbutanoate
+CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)O)O,"The molecule is a carboxylic acid that is 3-phenylpropanoic acid substituted at position 4 by a 2-hydroxy-3-(propan-2-ylamino)propoxy group. It is a carboxylic acid, a member of ethanolamines and a secondary amino compound.",3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
+CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)/C(=N/OC)/C3=CC=CO3)COC(=O)N,"The molecule is a second generation semi-synthetic cephalosporin and a beta-lactam antibiotic with bactericidal activity. Cefuroxime's effect is dependent on its binding to penicillin-binding proteins (PBPs) located in the bacterial cytoplasmic membrane. Binding results in the inhibition of the transpeptidase enzymes, thereby preventing cross-linking of the pentaglycine bridge with the fourth residue of the pentapeptide and interrupting consequent synthesis of peptidoglycan chains. As a result, cefuroxime inhibits bacterial septum and cell wall synthesis formation.",unknown
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)NC(=O)C)OCCCCCN)CO)O)O)O,"The molecule is a branched hexasaccharide derivative consisting of a linear pentasaccharide unit of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a glycoside and a hexasaccharide derivative.","N-[(2R,3R,4R,5R,6R)-2-(5-aminopentoxy)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide"
+C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]3O[C@@H]4[C@H](O[C@@H]([C@H]4O)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)CO[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)CO)O)O)O)O)O)O)O,"The molecule is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.","(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S)-5-[(2R,3S,4R,5R)-2-[(2R,3S,4S,5S)-2-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-5-[[(2R,3S,4S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxolan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
+CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2.Cl.Cl,"The molecule is an aromatic ether that is (2-phenoxyethyl)benzene which carries a 2-(dipropylamino)ethyl group at position 3 and a methoxy group at position 6. It is a potent and selective sigma1 receptor antagonist. It has a role as an antipsychotic agent and a receptor modulator. It is an aromatic ether, a member of methoxybenzenes, a tertiary amino compound and a hydrochloride.",N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;dihydrochloride
+C[C@H]1CC(N(C1)C2=C(C=CC(=N2)N3C=CC(=N3)OCCC4(CC4)C(F)(F)F)C(=O)NS(=O)(=O)C5=CC=CC=C5)(C)C,The molecule is under investigation in clinical trial NCT03224351 (A Study Evaluating the Safety and Efficacy of VX-659 Combination Therapy in Subjects With Cystic Fibrosis).,"N-(benzenesulfonyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide"
+C(CN)[C@@H](C(=O)O)N,"The molecule is a 2,4-diaminobutyric acid that has S-configuration. It has a role as a plant metabolite. It is functionally related to a butyric acid. It is a conjugate base of a L-2,4-diazaniumylbutyrate. It is a conjugate acid of a L-2,4-diaminobutyrate. It is an enantiomer of a D-2,4-diaminobutyric acid.
+The molecule is a natural product found in Lathyrus latifolius, Streptomyces albidoflavus, and other organisms with data available.","(2S)-2,4-diaminobutanoic acid"
+C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+],The molecule is an organic sodium salt resulting from the formal condensation of Congo corinth (acid form) with two equivalents of sodium hydroxide. A histological dye used to stain frozen sections for rapid diagnosis and to demonstrate amuloid. It has a role as a fluorochrome and a histological dye. It contains a Congo corinth(2-).,disodium;4-amino-3-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate
+C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)C)O[C@@H]3C[C@]([C@@H]([C@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C,"The molecule is a macrolide originally discovered as product of Streptomyces ambofaciens, with antibacterial and antiparasitic activities. Although the specific mechanism of action has not been characterized, spiramycin likely inhibits protein synthesis by binding to the 50S subunit of the bacterial ribosome. This agent also prevents placental transmission of toxoplasmosis presumably through a different mechanism, which has not yet been characterized.","2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4R,5R,6S)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde"
+C([C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](O6)OC[C@@H]7[C@H]([C@@H]([C@H](O7)O[C@@H]8[C@H](O[C@@H]([C@H]8O)OC[C@@H]9[C@H]([C@@H](C(O9)O)O)O)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)O)O)O,"The molecule is a branched oligosaccharide comprising eleven D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl-(1->5)-alpha-arabinosyl units linked to respectively the 5- and 3-positions of the arabinose residue distal from the reducing-end residue.","(3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2R,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyoxolan-2-yl]oxymethyl]oxolane-2,3,4-triol"
+CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O,The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadec-9-enoyl. A synthetic modification of the natural ganglioside GM2.,"(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CNC=N6)N)C(=O)O,The molecule is under investigation in clinical trial NCT03444584 (Study of MEDI0382 in Combination With Dapagliflozin and Metformin in Overweight/Obese Subject With Type 2 Diabetes).,"(2S)-5-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid"
+CC(=O)O[C@H]1C[C@@H]2C(=O)O[C@@H](C[C@]2([C@H]3[C@H]1[C@H]4C[C@@H](C3)OC4=O)C)C5=COC=C5,"The molecule is an organooxygen compound and an organic heterotricyclic compound.
+The molecule is a natural product found in Dioscorea bulbifera with data available.","[(1R,2S,3S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-3-yl] acetate"
+C/C=C\1/CN([C@H]2CC3=C(C(=O)CC1C2C(=O)OC)N(C4=CC=CC=C34)C)C,"The molecule is a monoterpenoid indole alkaloid.
+The molecule is a natural product found in Tabernaemontana cymosa with data available.","methyl (1S,15E)-15-ethylidene-10,17-dimethyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate"
+CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)[O-])O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a monocarboxylic acid anion and organophosphate oxoanion resulting from the deprotonation of both the carboxy group and the phosphate group of ditrans,polycis-dodecaprenyl phosphate-GalA. The major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate-GalA.","(2S,3R,4S,5R,6S)-6-[[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenoxy]-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate"
+C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O,"A sulfonic acid-based naphthylazo dye used as a coloring agent for foodstuffs and medicines and as a dye and chemical indicator. It was banned by the FDA in 1976 for use in foods, drugs, and cosmetics. (From Merck Index, 11th ed)","3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid"
+C/C=C\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC,"The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of 15alpha-stemmadenine with the carboxy group of acetic acid. It is a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, a methyl ester and an acetate ester. It is a conjugate base of an O-acetyl-15alpha-stemmadenine(1+).","methyl (1S,2S,16E)-2-(acetyloxymethyl)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate"
+C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)[O-],"The molecule is the conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic GMP.","9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one"
+C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)[S-])OP(=O)([O-])[O-],The molecule is the trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3. It is a conjugate base of a molybdopterin.,"[(5aR,8R,9aR)-2-amino-4-oxo-6-sulfanyl-7-sulfido-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl phosphate"
+C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)([O-])[O-])O,The molecule is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of dGDP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGDP.,"[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate"
+C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)(O)O)O)O,"The molecule is a dihydropterin, a member of neopterins and a pterin phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 3'-phosphate(2-).
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.","[(2R,3S)-3-(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)-2,3-dihydroxypropyl] dihydrogen phosphate"
+C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,"The molecule is a purine ribonucleoside 5'-diphosphate resulting from the formal condensation of the hydroxy group at the 5' position of guanosine with pyrophosphoric acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and an uncoupling protein inhibitor. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a GDP(2-).
+The molecule is a purine nucleotide diphosphate comprised of a guanine and a pyrophosphate moiety bound to a ribose moiety at its 1' and 5' sites, respectively. Guanosine diphosphate (GDP) is an inactive metabolite and intermediate in the synthesis of guanosine triphosphate (GTP).","[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate"
+C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N,"The molecule is a GDP-D-glucose having alpha-configuration at the anomeric centre. It is a conjugate acid of a GDP-alpha-D-glucose(2-).
+The molecule is a natural product found in Eremothecium ashbyi with data available.","[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate"
+C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N,The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of GTP; major species present at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GTP(3-).,"[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate"
+C1=NC2=C(N1)C(=O)NC=N2,"The molecule is a purine and a reaction intermediate in the metabolism of adenosine and in the formation of nucleic acids by the salvage pathway.
+The molecule is a purine nucleobase that consists of purine bearing an oxo substituent at position 6. It has a role as a fundamental metabolite. It is an oxopurine, a purine nucleobase and a nucleobase analogue. It is functionally related to an adenine.","1,7-dihydropurin-6-one"
+CC1=C(C(=O)C(=C(C1=O)O)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C,"The molecule is a member of monohydroxy-1,4-benzoquinones and a member of ubiquinones. It is a conjugate acid of a 3-demethylubiquinone-9(1-).","2-hydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-dione"
+C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O,"The molecule is a ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position. It has a role as a human metabolite and a mouse metabolite. It is a N-glycosyl compound, a ribose triphosphate, a pyrimidone and an aminopyrimidine.","[[(2R,3S,4R,5R)-5-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
+CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1,"The molecule is a chemotherapy drug manufactured AstraZeneca Company, is an antimetabolite used in chemotherapy. It is an inhibitor of thymidylate synthase.
+The molecule is a N-acyl-amino acid.",(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
+C1=CC=C2C(=C1)C(=O)NC(=N2)N,"The molecule is a member of the class of quinazolines that is 1,2,3,4-tetrahydroquinazoline in which the hydrogens at positions 2 and 4 have been replaced by imino and oxo groups, respectively.",2-amino-3H-quinazolin-4-one
+C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)[O-])C(=O)O)C(=O)O)[O-].[Na+].[Na+],"The molecule is an organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical It has a role as a non-steroidal anti-inflammatory drug and a prodrug. It contains an olsalazine(2-).",disodium;2-carboxy-4-[(3-carboxy-4-oxidophenyl)diazenyl]phenolate
+CC1=CC(=CC(=C1C2=C(C3=C(C=C2N)OC4=CC(=N)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O,"The molecule is a member of the class of phenoxazines that is 3-imino-1,9-dimethyl-3H-phenoxazine carrying an additional amino substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is an aromatic amine, a phenoxazine, a polyphenol, a member of resorcinols and a ketimine.","4-[3-amino-8-(2,4-dihydroxy-6-methylphenyl)-7-imino-1,9-dimethylphenoxazin-2-yl]-5-methylbenzene-1,3-diol"
+C1=NC2=C(N1C[C@@H](CCO)CO)N=C(NC2=O)N,"The molecule is an acyclic guanosine analog with activity against varicella zoster virus (VZV) and other members of the herpesvirus family. Omaciclovir is selectively phosphorylated by viral thymidine kinase to its monophosphate form and is further modified to a triphosphate, which is an inhibitor of VZV DNA polymerase.",2-amino-9-[(2R)-4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
+C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)S)S)O)O,"The molecule is a molybdopterin dinucleotide, a thiol and a member of molybdopterins. It is a conjugate acid of a molybdopterin cytosine dinucleotide(3-).","[[(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate"
+C1[C@@H]2[C@@H](C([C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)(O)O)OP(=O)(O1)O,"The molecule is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. Molybdenum cofactor biosynthesis intermediate. Dehydrated derivative known as precursor Z. It has a role as an Escherichia coli metabolite. It is an organic heterotetracyclic compound, an oxacycle, an organonitrogen heterocyclic compound and a ketone hydrate.","(1R,10R,12S,17R)-5-amino-11,11,14-trihydroxy-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14lambda5-phosphatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-dien-7-one"
+C1=C2C(=CC(=C1O)O)OC3=C2C(=O)C4=C(C3=O)C5=CC(=C(C=C5O4)O)O,"The molecule is a member of benzofurans.
+The molecule is a natural product found in Hydnellum aurantiacum, Omphalotus subilludens, and Polyozellus multiplex with data available.","6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione"
+CC/C(=N\OCC)/C1=C(CC(CC1=O)C2=C(C=C(C=C2C)C)C)O,"The molecule is a mixture.
+The molecule is a cyclohexanedione herbicide that is applied to actively growing weeds in wheat and barley to control wild oats, green foxtail, yellow foxtail, annual ryegrass (Italian) and persian darnel.",unknown
+C12=NC(=O)N=C1N=C(NC2=O)N,The molecule is an oxopurine that is guanine which is substituted by an oxo group at position 8. It is an oxopurine and a member of 2-aminopurines. It is functionally related to a guanine.,"2-amino-1H-purine-6,8-dione"
+C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O,The molecule is the organic triphosphate that is the 5'-triphosphate of (-)-carbovir. It is functionally related to a (-)-carbovir. It is a conjugate acid of a carbovir triphosphate(4-).,"[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
+CC(C)NC1=NC(=O)NC(=N1)N,"The molecule is a diamino-1,3,5-triazine that is N-(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide atrazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.","6-amino-4-(propan-2-ylamino)-1H-1,3,5-triazin-2-one"
+C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O.[Na].[Na],"The molecule is the disodium salt form of balsalazide, an aminosalicylate and oral prodrug that is enzymatically cleaved in the colon to produce the anti-inflammatory agent mesalazine. Mesalazine acts locally on the mucosa of the colon where it diminishes inflammation by blocking the production of arachidonic acid metabolites, including leukotrienes, prostaglandins and hydroxyeicosatetraenoic acids, and other inflammatory agents. Balsalazide disodium is used to treat chronic inflammatory bowel disease.",
+CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)(C)C,"AUY922 has been used in trials studying the treatment of Lymphoma, Breast Cancer, Metastatic Disease, Advanced Solid Tumors, and Hematologic Neoplasms, among others.","5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide"
+CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O,The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 7-methylguanosine 5'-phosphate; major species at pH 7.3. It is a conjugate base of a N(7)-methylguanosine 5'-phosphate.,"[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate"
+CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCC[S+](C)C)OC(=O)CCCCCCCCCCCCC,"The molecule is a 1,2-diacyl-phosphatidyldimethylpropanethiol in which the two acyl groups both contain 14 carbons and no double bonds (tetradecanoyl).","3-dimethylsulfoniopropyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate"
+C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N\N5CCN(CC5)C6CCCC6)/C,"The molecule is a rifamycin antibiotic that is similar in structure and activity to rifampin and rifabutin and that is used in combination with other agents as therapy of tuberculosis, particularly in once or twice weekly regimens. Rifapentine is associated with transient and asymptomatic elevations in serum aminotransferase and is a likely cause of clinically apparent acute liver injury.",unknown
+C[C@H]1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C6CCCC6)C,"The molecule is a rifamycin antibiotic that is similar in structure and activity to rifampin and rifabutin and that is used in combination with other agents as therapy of tuberculosis, particularly in once or twice weekly regimens. Rifapentine is associated with transient and asymptomatic elevations in serum aminotransferase and is a likely cause of clinically apparent acute liver injury.","[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-26-[(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate"
+CC[N+](=C1C=CC2=C(C(=C(OC2=C1)/C=C/C=C/3\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)C)C5=CC=CC=C5)CC,The molecule is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.,(2E)-3-(3-carboxypropyl)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
+C[C@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O,The molecule is a GDP-sugar having beta-L-colitose as the sugar fragment. It is functionally related to a colitose. It is a conjugate acid of a GDP-beta-L-colitose(2-).,"[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,5S,6S)-3,5-dihydroxy-6-methyloxan-2-yl] hydrogen phosphate"
+C[C@@H]1C(=O)C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O,"The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose.","[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,6R)-3-hydroxy-6-methyl-5-oxooxan-2-yl] phosphate"
+C[C@H]1C[C@@H]2CCCCCCCC3=CC=C([C@H]2[C@]4(O1)[C@H](CC(=N4)C5=CC=CN5)OC)N3,"The molecule is a macrocycle isolated from a marine sediment-derived actinomycete, Streptomyces sp. A stereoisomer of marineosin A, it exhibits cytotoxicity against colon tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is an azaspiro compound, an ether, a macrocycle, an oxaspiro compound and a member of pyrroles.
+The molecule is a natural product found in Streptomyces with data available.","(2S,2'S,3S,5'S,7'S)-3-methoxy-5'-methyl-5-(1H-pyrrol-2-yl)spiro[3,4-dihydropyrrole-2,3'-4-oxa-18-azatricyclo[13.2.1.02,7]octadeca-1(17),15-diene]"
+C1[C@H](CC(=O)C2=NC3=C(C=CC=C3O)N=C21)C4=C(C=C(C5=NC6=C(C(=CC=C6)O)N=C45)C(=O)O)O,"The molecule is a member of phenazines. It has a role as a metabolite.
+The molecule is a natural product found in Streptomyces with data available.","3,6-dihydroxy-4-[(2R)-6-hydroxy-4-oxo-2,3-dihydro-1H-phenazin-2-yl]phenazine-1-carboxylic acid"
+C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])OP(=O)([O-])[O-])O,The molecule is an organophosphate oxoanion arising from deprotonation of the three diphosphate OH groups of 8-oxo-dGDP; major species at pH 7.3. It is a conjugate base of an 8-oxo-dGDP.,"[[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate"
+C1[C@H](N=C(N1)N)C[C@@H](C(=O)O)N,"The molecule is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-enduracididine(1+).
+The molecule is a natural product found in Streptomyces wadayamensis and Streptomyces albidoflavus with data available.",unknown
+CC1=C(SN=N1)C2=NNC3N2N=C(S3)C(Cl)(Cl)Cl,"The molecule is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide spectrum of activity and inhibits the enzymatic activity of pyruvate kinase. It has a role as a fungicide and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of thiadiazoles, an organochlorine compound and a triazolothiadiazole.","3-(4-methylthiadiazol-5-yl)-6-(trichloromethyl)-1,7a-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole"
+CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C(NC=NC98)N)O,"The molecule is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of two thymidine residues and and one deoxycytidine residue, with in a complementary strand a repeating sequence of one deoxyguanosine residue and two deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TTC)] and a poly[d(GAA)].","[(2R,3S,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate"
+C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O)O)O)N=C(NC2=O)N,"The molecule is a polynucleotide comprised of guanosine units connected via 3'->5' phosphodiester linkages. It contains a GMP 3'-end residue, a GMP 5'-end residue and a guanosine 5'-monophosphate residue.","[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate"
+C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O,"The molecule is a triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol B. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It is functionally related to a soyasapogenol B. It is a conjugate acid of a soyasapogenol B 3-O-beta-glucuronate.
+The molecule is a natural product found in Lupinus oreophilus, Impatiens siculifer, and other organisms with data available.","(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
+C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(NP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N,"The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of guanosine 5'-[beta,gamma-imido]triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of a guanosine 5'-[beta,gamma-imido]triphosphate.","[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(phosphonatoamino)phosphinate"
+C1=CC=C(C(=C1)C(=O)/C=C\C=C(/C(=O)O)\[O-])[O-],"The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phenol groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.",unknown
+C1CNC1=O,"The molecule is a lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",azetidin-2-one
+C1CC(=NC1)C2=CNC(=O)C=C2,The molecule is a monohydroxypyridine that is myosmine substituted by a hydroxy group at position 6; major microspecies at pH 7.3. It is a metabolite of nornicotine produced by Shinella sp. strain HZN7. It has a role as a bacterial xenobiotic metabolite. It is a pyrroline and a monohydroxypyridine. It is functionally related to a myosmine.,"5-(3,4-dihydro-2H-pyrrol-5-yl)-1H-pyridin-2-one"
+CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NC2=CC=C(C=C2)CCCCC)O)O,"The molecule is a synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(hexacosanoylamino)-8-oxo-8-[(4-pentylphenyl)amino]octyl moiety at O-1. It has a role as an epitope.","N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-(4-pentylanilino)-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-2-yl]hexacosanamide"
+CCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NC2=CC=CC(=C2)CCCCC)O)O,"The molecule is a synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(3-pentylphenyl)amino]octyl moiety at O-1. It has a role as an epitope.","(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(3-pentylphenyl)-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide"
+CCCCCC/C=C\CCCCCCC(C(=O)[O-])O,"The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It is functionally related to a palmitoleate. It is a conjugate base of a 2-hydroxypalmitoleic acid.",(Z)-2-hydroxyhexadec-9-enoate
+CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC7=CNC=N7)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C,"The molecule is a heterodetic cyclic peptide composed of 65 amino acids joined in sequence and cyclised by three disulfide bridges between cysteine residues 6-14, 16-28 and 22-39. It is a highly specific inhibitor of thrombin and used as an anticoagulant in patients to prevent venous thromboembolism. Its amino acid sequence differs from natural hirudin by lack of sulfate group on Tyr-63. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a polypeptide, a heterodetic cyclic peptide and an organic disulfide.","(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(1R,6R,9S,12S,15S,18S,24S,27S,33S,36S,39R,44R,47S,53S,56S,59S,67S,73S,76S)-15,76-bis(4-aminobutyl)-44-[[(2S)-2-[[(4R,7S,10S,13S,19S,22S,25S,28R)-28-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-10-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-19-(hydroxymethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-12,56,73-tris(2-amino-2-oxoethyl)-9,67-bis(3-amino-3-oxopropyl)-36-[(2S)-butan-2-yl]-18,47-bis(2-carboxyethyl)-24-(carboxymethyl)-27,53-bis(hydroxymethyl)-33-(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,45,48,51,54,57,60,62,65,68,71,74,77-tricosaoxo-59-propan-2-yl-3,4,41,42-tetrathia-7,10,13,16,19,22,25,28,31,34,37,46,49,52,55,58,61,63,66,69,72,75,78-tricosazabicyclo[37.22.17]octaheptacontane-6-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid"
+CC1C(C(C[C@@H](O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6,"The molecule is an analogue of the anthracycline antineoplastic antibiotic doxorubicin.  Pirarubicin intercalates into DNA and interacts with topoisomerase II, thereby inhibiting DNA replication and repair and RNA and protein synthesis.  This agent is less cardiotoxic than doxorubicin and exhibits activity against some doxorubicin-resistant cell lines. (NCI04)","(9S)-7-[(2R)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione"
+C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C,"The molecule is a steroid lactone.
+Canrenone has been used in trials studying the diagnostic of Heart Failure.
+The molecule is an aldosterone antagonist with potassium-sparing diuretic activity. Canrenone specifically antagonizes aldosterone at the mineralocorticoid receptor in the kidneys, thereby increasing sodium excretion and inhibiting potassium excretion. Canrenone is the primary active metabolite of both spironolactone and canreonate potassium.
+A synthetic pregnadiene compound with anti-aldosterone activity.","(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione"
+C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)OP(=O)(O1)[O-])[O-],"The molecule is a cyclic pyrimidine dinucleotide that consists of CMP and UMP units cyclised via 3',5'-linkages, major species at pH 7.3.","1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione"
+CC(=CCN=C(N)NCCCC(=O)O)C,"The molecule is a member of guanidines. It is functionally related to a gamma-amino acid, an isoprene and a 4-guanidinobutyric acid.",4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butanoic acid
+COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)OC)O,"The molecule is a methoxyisoflavone.
+The molecule is a natural product found in Pterocarpus soyauxii, Wyethia angustifolia, and other organisms with data available.",5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
+[H+].[H+].C([C@@H](C(=O)[O-])O)C(=O)[O-],"The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+The molecule is a natural product found in Vaccinium macrocarpon, Parasenecio hastatus, and other organisms with data available.",hydron;(2S)-2-hydroxybutanedioate
+CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C[C@H]([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)F)[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O,"The molecule is a neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound, a neoglycosphingolipid and an organofluorine compound. It is functionally related to an alpha-C-GalCer.","N-[(1R,3S,4S,5R)-1-fluoro-4,5-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide"
+C1CCC(CC1)C2=CC3=C(C=C2)N4CC[NH2+][C@@H]5C4=C3CCC5,The molecule is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-tetrindole. It is an enantiomer of a (R)-tetrindole(1+).,"(5S)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene"
+C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O,"The molecule is a glycoside and a member of flavonoids.
+The molecule is a natural product found in Euphorbia virosa, Euphorbia helioscopia, and other organisms with data available.","[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate"
+C/C/1=C\C[C@@H]([C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C)O,The molecule is compound 524 in Scheme 3 from pmid:30468448. Produced by the same enzyme that produces CHEBI:144560 It is functionally related to a parthenolide.,"(1S,2R,4R,5S,7E,11S)-5-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one"
+C1=C(C(=NC(=O)C1=O)Cl)[O-],"The molecule is an enolate anion resulting from the deprotonation of the hydroxy group of 6-chloro-3-hydroxypyridine-2,5-dione. The major species at pH 7.3. It is a conjugate base of a 6-chloro-3-hydroxypyridine-2,5-dione.","2-chloro-5,6-dioxopyridin-3-olate"
+CC(=C)C1CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=C(C=C(C=C4)O)O)O,"The molecule is a member of isoflavones.
+The molecule is a natural product found in Cajanus cajan with data available.","3-(2,4-dihydroxyphenyl)-5-hydroxy-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-4-one"
+CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O)O,"The molecule is a natural product found in Torreya nucifera var. radicans, Salvia pubescens, and other organisms with data available.","(2S,4aS,10aR)-2,5,6-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O,"The molecule is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It is functionally related to a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-).","(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
+CC[C@H]([C@H](C)C(=O)SCCNC(=O)C)O,"The molecule is a thioester formed by condensation of (2S,3R)-3-hydroxy-2-methylpentanoic acid with N-(2-sulfanylethyl)acetamide. It is a diketide and a thioester.","S-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate"
+C1=CC=C(C=C1)C(=O)C=O,"The molecule is a member of phenylacetaldehydes.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Ipomoea purpurea with data available.
+The molecule is highly selective for the modification of arginyl residues. It is used to selectively inhibit various enzymes and acts as an energy transfer inhibitor in photophosphorylation.",2-oxo-2-phenylacetaldehyde
+CCOC1=CC=C(C=C1)NC(=O)CC(C)O,"The molecule is an organic molecular entity.
+The molecule is an analgesic and antipyretic medication which was approved for use in Germany but was withdrawn from the market in 1986 due to renal toxicity caused by the medication.",N-(4-ethoxyphenyl)-3-hydroxybutanamide
+C1=CC(=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O,"The molecule is an O-acyl carbohydrate that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 4-hydroxybenzoyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, an O-acyl carbohydrate, a benzoate ester and a monosaccharide derivative.
+The molecule is a natural product found in Moricandia arvensis, Rhodiola chrysanthemifolia, and other organisms with data available.","[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxybenzoate"
+C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N,"The molecule is a nicotinamide mononucleotide. It is a conjugate acid of a NMN zwitterion.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is in beta-N-glycosidic linkage with the C-1 position of D-ribose. Synonyms: Nicotinamide Ribonucleotide; NMN.","[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate"
+CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C,"The molecule is an organic hydroxy compound and an isoflavonoid.
+The molecule is a natural product found in Glycyrrhiza glabra, Glycyrrhiza uralensis, and Glycyrrhiza inflata with data available.","7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one"
+CC1(C2CCC34C(O3)C(C(=O)C=C4C2(CC(=O)C1O)C)(C)C=C)C,"The molecule is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by a beta-epoxide at the 8,14 position, and by an alpha-hydroxy group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heterotetracyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene.","13-ethenyl-6-hydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadec-10-ene-7,12-dione"
+CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,The molecule is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of gamma-linolenic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It is functionally related to a gamma-linolenic acid.,"[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate"
+C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O,"The molecule is a proanthocyanidin consisting of (-)-epicatechin and (-)-epigallocatechin units joined by a (4beta->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It is functionally related to a (-)-epicatechin and a (-)-epigallocatechin.","(2R,3R)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol"
+C1CCC2=C(C1)C=CC(=C2)O,"The molecule is a member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group.","5,6,7,8-tetrahydronaphthalen-2-ol"
+CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"The molecule is a terpene glycoside and a member of allenes. It has a role as a metabolite.
+The molecule is a natural product found in Elaeocarpus japonicus, Cananga odorata, and other organisms with data available.",
+CC1(CC(CC2(C1=CC(=O)O2)C)O)C,"The molecule is a member of benzofurans.
+The molecule is a natural product found in Macaranga, Hedlundia hybrida, and other organisms with data available.","6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one"
+CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(CO4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,"The molecule is a member of flavonoids and a glycoside.
+The molecule is a natural product found in Lepidium perfoliatum and Vicia faba with data available.","5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one"
+C/C/1=C\CC/C(=C/CC(=C(C)C)CC/C(=C/CC1)/C)/C,"The molecule is a fourteen-membered macrocyclic diterpene consisting of 12-isopropylidene-1,5,9-trimethylcyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite. It is a diterpene, a macrocycle and a cycloalkatriene. It derives from a hydride of a cembrane.","(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylidenecyclotetradeca-1,5,9-triene"
+COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC,"The molecule is an ether and a member of flavonoids.
+The molecule is a natural product found in Peperomia humilis, Griffitharia pallescens, and other organisms with data available.","5-hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one"
+CCCCCCCCCCCCCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C,The molecule is a fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of tetradecanoic acid. It has a role as an Arabidopsis thaliana metabolite. It is a fatty acid phytyl ester and a tetradecanoate ester.,"[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] tetradecanoate"
+C(CCC(=O)O)CCO,"The molecule is an omega-hydroxy fatty acid comprising hexanoic acid having a hydroxy group at the 6-position. It has a role as a bacterial xenobiotic metabolite. It is a 6-hydroxy monocarboxylic acid, a straight-chain fatty acid and an omega-hydroxy-medium-chain fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.
+The molecule is a natural product found in Homo sapiens with data available.",6-hydroxyhexanoic acid
+CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCCCO,"The molecule is a nucleobase analogue that is uracil substituted with a (5-hydroxypentyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It is functionally related to a uracil.","6-(5-hydroxypentylamino)-5-(2-oxopropylideneamino)-1H-pyrimidine-2,4-dione"
+CC(CCCCCCCCCCCCCCCCCC(=O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid that is icosanoic acid (arachidic acid) in which a hydrogen at position 19 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a straight-chain saturated fatty acid, a secondary alcohol and a long-chain fatty acid. It is a conjugate acid of a 19-hydroxyicosanoate.",19-hydroxyicosanoic acid
+C[C@H](CCCCCCCCCCCCCCCCCC(=O)O)O,The molecule is an (omega-1)-hydroxy fatty acid that is arachidic acid acid in which the 19-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It is functionally related to an icosanoic acid.,(19R)-19-hydroxyicosanoic acid
+C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,The molecule is a dialkyl phosphate in which the alkyl group specified is perfluorooctyl. It has a role as a xenobiotic and an environmental contaminant. It is a dialkyl phosphate and an organofluorine compound.,"bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate"
+CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)O)N,"The molecule is a novel synthetic peptide derived from an endogenous human protein produced by bone and dental cells (a fragment from matrix extracellular phosphoglycoprotein). It is being developed by Acologix, Inc.","(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanedioic acid"
+CC1=CC(=O)OC1,"The molecule is a butenolide.
+The molecule is a natural product found in Hemizonia congesta and Nicotiana tabacum with data available.",3-methyl-2H-furan-5-one
+CC(=CC/C=C(/C)\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C,"The molecule is an L-proline derivative that is L-proline substituted by a carboxymethyl group at position 3 and a (2E)-6-methylhepta-2,5-dien-2-yl group at position 4. It is produced by the red algal Chondria armata. It has a role as an algal metabolite and a marine metabolite. It is a L-proline derivative, a non-proteinogenic L-alpha-amino acid, a pyrrolidinecarboxylic acid and a dicarboxylic acid. It is a conjugate acid of a dainate A(1-).","(2S,3S,4S)-3-(carboxymethyl)-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]pyrrolidine-2-carboxylic acid"
+CC(=O)C1=C(C2(C(=O)C3=C(C4=C(C=C(C=C4C=C3CC2(CC1=O)O)OC)O)O)O)[O-],The molecule is an enolate resulting from the deprotonation of the hydroxy group of the enol moiety of TAN-1612. It is a conjugate base of a TAN-1612.,"2-acetyl-4a,10,11,12a-tetrahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracen-1-olate"
+CCC1=C[NH+](CCC1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC,"The molecule is a tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of a secodine.","methyl 2-[3-[2-(5-ethyl-1,2,3,4-tetrahydropyridin-1-ium-1-yl)ethyl]-1H-indol-2-yl]prop-2-enoate"
+COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC)OC)O[C@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC)OC)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)[O-])O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]7[C@@H]([C@@H]([C@@H](O[C@H]7C(=O)[O-])O[C@@H]8[C@H](O[C@@H]([C@H]([C@H]8OC)OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])OC)OC)COS(=O)(=O)[O-])COC)COC)OC)OC)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)OC)OC)OC)OC)OC)OC)OC)OC)OC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],The molecule is a synthetic hexadecasaccharide Factor IIa and Xa antagonist.  It is under investigation by Sanofi-Aventis and Organon for the treatment of thrombosis and acute coronary syndromes (ACS).,"nonadecasodium;(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-2-carboxylato-6-[(2R,3R,4S,5S,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,4-disulfonatooxy-6-(sulfonatooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate"
+CC1=C(C(=C(C(=C1Cl)[O-])C/C=C(\C)/CC/C=C(\C)/[C@@H]2C[C@@H](C(O2)(C)C)O)O)C=O,The molecule is a phenolate anion resulting from the deprotonation of the hydroxy group that is para- to the aldehyde group of ascofuranol. The major species at pH 7.3. It is a conjugate base of an ascofuranol.,"2-chloro-4-formyl-5-hydroxy-6-[(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienyl]-3-methylphenolate"
+C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)N)O)N)NC(=O)N2,"The molecule is a disaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a disaccharide derivative and a member of biotins.","5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[3-[3-[(2S,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide"
+CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O)CO)O)O)O)O,"The molecule is a branched amino oligosaccharide that is an octadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.","(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)CO)O)CO)O)O)O)O)O,The molecule is a tetrasaccharide that is alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-beta-D-galactopyranose in which the hydroxy group at position 2 of the galactopyranose moiety bearing the anomeric hydroxy group has been glycosylated by a molecule of alpha-L-fucopyranose. It is functionally related to an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-Galp.,"(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol"
+CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)[O-])C)O)CC(=O)O)CC(=O)O)COP(=O)(O)[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Mn+2],"The molecule is a derivative of pyridoxyl ethyldiamine (PLED) and mimetic of the human mitochondrial manganese superoxide dismutase (MnSOD), with antioxidant, metal chelating and potential chemoprotective activities. Upon administration, PLED-based MnSOD mimetic mimics MnSOD and scavenges oxygen free radicals such as superoxide anion, hydrogen peroxide, and hydroxyl radical, thereby preventing oxygen free radical damage to macromolecules such as DNA and minimizing oxygen free radical-related chemotoxicity in normal tissues. In addition, this agent is able to strongly bind to iron.",tetracalcium;[4-[[carboxymethyl-[2-[carboxymethyl-[[3-hydroxy-5-[[hydroxy(oxido)phosphoryl]oxymethyl]-2-methylpyridin-4-yl]methyl]amino]ethyl]amino]methyl]-5-hydroxy-6-methylpyridin-3-yl]methyl hydrogen phosphate;manganese(2+)
+CC(C)NC(=O)COC1=CC=CC(=C1)C2=NC=C3C(=N2)C=CC=C3NC4=CC5=C(C=C4)NN=C5.CS(=O)(=O)O,"The molecule is the mesylate salt form of belumosudil, an orally bioavailable inhibitor of Rho-associated coiled-coil kinase 2 (ROCK2; ROCK-II), with potential immunomodulating activity. Upon oral administration, belumosudil binds to and inhibits the serine/threonine kinase activity of ROCK2. This inhibits ROCK2-mediated signal transduction pathways and modulates various pro- and anti-inflammatory immune cell responses through the regulation of signal transducer and activator of transcription 3 and 5 (STAT3/STAT5) phosphorylation. This downregulates pro-inflammatory Th17 cells and increases regulatory T (Treg) cells. Belumosudil also inhibits ROCK2-mediated fibrotic processes, including stress fiber formation, myofibroblast activation and pro-fibrotic gene transcription. ROCK2 is upregulated in various diseases, including various fibrotic, neurodegenerative and autoimmune diseases.",2-[3-[5-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;methanesulfonic acid
+C[C@@H](COCCC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(F)(F)F)NC3=C(C(=O)NN=C3)C(F)(F)F,"The molecule is an orally available small molecule inhibitor of the nuclear enzyme poly (ADP-ribose) polymerase (PARP) 7, with potential immunomodulating and antineoplastic activities. Upon oral administration,atamparib selectively binds to PARP7 and restores interferon (type 1) signaling.  This may lead to the induction of both innate and adaptive immune responses, and the inhibition of tumor growth and proliferation. PARP catalyzes post-translational ADP-ribosylation of nuclear proteins that signal and recruit other proteins to repair damaged DNA.",4-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
+C[C@H]1C[C@@H]([C@@]2([C@@H]3[C@@]1([C@@H]4CC[C@@H]5C[C@@]4([C@H]3C(=O)O)CC5=C)OC2=O)C)O,The molecule is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 1alpha (4alpha using gibbane skeletal numbering).,"(1R,2R,5R,8R,9S,10R,11S,12S,14S)-12-hydroxy-11,14-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid"
+C1=CC=C(C=C1)C(=O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O,The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of benzoyl-AMP; major species at pH 7.3. It is a conjugate base of a benzoyl-AMP.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoyl phosphate"
+CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]/4[C@@H]3C/C=C\C(=O)NCC[C@H]([C@H]5C(=O)/C(=C(\C=C4)/O)/C(=O)N5)O)C,"The molecule is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is the 3-hydroxyl derivative of ikarugamycin and isolated from Micromonospora sp. K310. It has a role as a marine metabolite, a bacterial metabolite and an antibacterial agent. It is an azamacrocycle, an organic heteropentacyclic compound, an enone, a lactam and a polyketide. It is functionally related to an ikarugamycin.","(1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,24R,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,18-tetraene-20,27,28-trione"
+C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@H]([C@@H](CO)O)O)O)O)O)O,The molecule is a glycosyl alditol consisting of beta-D-galactofuranose and D-altritol residues joined in sequence by a (1->4) glycosidic bond. It is functionally related to a beta-D-galactofuranose and a D-altritol.,"(2R,3S,4R,5R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,5,6-pentol"
+CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42.Cl,"The molecule is a white microcrystalline powder with a slight odor. pH (1% aqueous solution) 4.8-6. (NTP, 1992)
+The molecule is the hydrochloride salt of methdilazine. It contains a methdilazine.",10-[(1-methylpyrrolidin-3-yl)methyl]phenothiazine;hydrochloride
+C1=CC(=CC=C1O)OS(=O)(=O)[O-],"The molecule is an organosulfonate oxoanion that is the conjugate base of quinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a marine xenobiotic metabolite. It is a conjugate base of a quinol sulfate.",(4-hydroxyphenyl) sulfate
+CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O,"The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocylic amino hydrogens on the purine fragment are replaced by methyl groups. It is a 3',5'-cyclic purine nucleotide, a nucleoside 3',5'-cyclic phosphate and a tertiary amino compound. It derives from a hydride of a 3',5'-cyclic AMP.","(4aR,6R,7R,7aS)-6-[6-(dimethylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol"
+[Na+].[Na+].[S-2],"The molecule is a sulfide salt with formula Na2S. The pentahydrate and (particularly) the nonahydrate are also known. In gel form, sodium sulfide is used to soften toenails to assist in trimming (and so relive pain) of ingrowing toenails. It is a sulfide salt and an inorganic sodium salt.
+The molecule is a chemical compound with a chemical formula Na2S. Sodium sulfide is used in the pulp and paper industry, water treatment, textile industry, and various chemical manufacturing processes including the production of rubber chemicals, sulfur dyes and oil recovery. Along with its hydrate form, sodium sulfide releases hydrogen sulfide (H2S) when in contact with moist air. H2S is an endogenous gaseous transmitter that exhibits anti-inflammatory and antiapoptotic properties. Along with other sulfides, the anti-inflammatory and tissue-protective effects of sodium sulfide have been investigated in models of inflammation and oxidative stress. Interestingly, sodium sulfide was shown to have some cardioprotective role against cardiac ischemia or reperfusion injury, as well as protect lungs against ventilator-induced lung injury. However the clinical significance and mechanism of action of sodium sulfide and replication of results across other studies are not yet fully determined.",disodium;sulfide
+OO.[Zn],"Zinc peroxide appears as a white powder.
+The molecule is very hazardous in case of skin contact, of eye contact, ingestion, or inhalation. It has been shown to be corrosive to skin. Prolonged exposure may result in skin burns and ulcerations. Over-exposure by inhalation may cause respiratory irritation. Skin inflammation is characterized by itching, scaling, reddening, or, occasionally, blistering. Zinc Peroxide is toxic to lungs and mucous membranes. Repeated or prolonged exposure can produce organ damage. Repeated or prolonged inhalation of vapors may lead to chronic respiratory irritation.",unknown
+CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O,"The molecule is the trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has a role as an antineoplastic agent. It is a hydrate and a secondary alpha-hydroxy ketone. It contains a member of docetaxel anhydrous.
+A semisynthetic analog of PACLITAXEL used in the treatment of locally advanced or metastatic BREAST NEOPLASMS and NON-SMALL CELL LUNG CANCER.","[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;trihydrate"
+S=[Pb],"The molecule is a sulfide of lead that occurs naturally as the mineral galena. It is used as a semiconductor and infrared detector. Lead is a heavy metal and stable element with the symbol Pb and the atomic number 82, existing in metallic, organic, and inorganic forms. It is mainly found in nature as the mineral galena (PbS), cerussite (PbCO3) or anglesite (PbSO4), usually in ore with zinc, silver, or copper. (L21, L417)
+The molecule is a mineral with formula of Pb2+S2- or PbS. The corresponding IMA (International Mineralogical Association) number is  . The IMA symbol is Gn.",sulfanylidenelead
+COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4NC(=O)C5=CC6=CC=CC=C6N=C5)OC)OC)OC,"The molecule is a member of benzamides.
+The molecule is an anthranilamide derivative with multidrug resistance properties.  Tariquidar non-competitively binds to the p-glycoprotein transporter, thereby inhibiting transmembrane transport of anticancer drugs.  Inhibition of transmembrane transport may result in increased intracellular concentrations of an anticancer drug, thereby augmenting its cytotoxicity. (NCI04)","N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide"
+CCCCOCCOC(=O)C1=CN=CC=C1,"The molecule is an aromatic carboxylic acid and a member of pyridines.
+The molecule is typically considered an effective and safe therapeutic option. Nevertheless, it is predominantly found paired with nonivamide as a combination topical analgesic product where its proposed mechanism of action as a rubefacient is complementary and ultimately synergistic with nonivamide's capsaicin activity. Such combination topical analgesics are only available for purchase and use (for humans) in some parts of Europe and Asia, like Germany and Australia.  Despite topical nicoboxil/nonivamide topical analgesic medication being used since the 1950s, recent studies demonstrate continued interest in the medication(s) given its demonstrated efficacy, safety, and capability to be used as an alternative musculoskeletal pain therapy option with less systemic side effects when compared to the oral non-steroidal anti-inflammatory drugs and opioids that may be more typically prescribed.",2-butoxyethyl pyridine-3-carboxylate
+O.O.[O-][W](=O)(=O)[O-].[Na+].[Na+],The molecule is a hydrate that is the dihydrate form of sodium tungstate. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones It has a role as a reagent. It contains a sodium tungstate.,disodium;dioxido(dioxo)tungsten;dihydrate
+C1(=NC(=NN1)N)N,"Guanazole appears as colorless crystals. (NTP, 1992)
+The molecule is an aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups. It has a role as an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor and a DNA synthesis inhibitor. It is a member of triazoles and an aromatic amine.
+The molecule is a cytostatic triazole derivative antimetabolite. Guanazole scavenges tyrosine free radicals, thereby inhibiting mammalian ribonucleotide reductase activity and DNA synthesis. (NCI04)","1H-1,2,4-triazole-3,5-diamine"
+CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O,"The molecule is a 1,3-diglyceride in which both acyl groups are specified as octanoyl. It has a role as a Brassica napus metabolite and an excipient. It is functionally related to an octanoic acid.",(2-hydroxy-3-octanoyloxypropyl) octanoate
+C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)N,"The molecule is a monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has a role as a prodrug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.
+The molecule is a non-steroidal anti-inflammatory prodrug (NSAID) usually sold as a prescription eye drop. It is used to treat pain and inflammation associated with cataract surgery.
+The molecule is a Nonsteroidal Anti-inflammatory Drug. The mechanism of action of nepafenac is as a Cyclooxygenase Inhibitor.
+The molecule is a topical nonsteroidal anti-inflammatory drug that is used in eye drops for the treatment of eye pain and swelling.",2-(2-amino-3-benzoylphenyl)acetamide
+CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6,"The molecule is the amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist.
+The molecule is a non-peptide inhibitor of antidiuretic hormone (vasopressin). It was approved in 2004 for hyponatremia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). Conivaptan inhibits both isotypes of the vasopressin receptor (V1a and V2).
+The molecule is a Vasopressin Receptor Antagonist. The mechanism of action of conivaptan is as a Vasopressin Receptor Antagonist, and Cytochrome P450 3A Inhibitor.","N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide"
+CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C,"The molecule is an acetate ester and a tertiary amino compound. It has a role as an opioid analgesic and a mu-opioid receptor antagonist.
+The molecule is a narcotic analgesic with a long onset and duration of action. It is used mainly in the treatment of narcotic dependence.   Levacetylmethadol was withdrawn from use in the European Union due to its high risk of QT interval prolongation. The production of levacetylmethadol in the US has ceased as well.
+The molecule is a natural product found in Apis cerana and Bos taurus with data available.
+The molecule is only found in individuals that have used or taken this drug. It is a narcotic analgesic with a long onset and duration of action. It is used mainly in the treatment of narcotic dependence. [PubChem] Opiate receptors (Mu, Kappa, Delta) are coupled with G-protein receptors and function as both positive and negative regulators of synaptic transmission via G-proteins that activate effector proteins. Binding of the opiate stimulates the exchange of GTP for GDP on the G-protein complex. As the effector system is adenylate cyclase and cAMP located at the inner surface of the plasma membrane, opioids decrease intracellular cAMP by inhibiting adenylate cyclase. Subsequently, the release of nociceptive neurotransmitters such as substance P, GABA, dopamine, acetylcholine and noradrenaline is inhibited. Opioids also inhibit the release of vasopressin, somatostatin, insulin and glucagon. Levomethadyl acetate effectively opens calcium-dependent inwardly rectifying potassium channels (OP1 receptor agonist), resulting in hyperpolarization and reduced neuronal excitability.
+A narcotic analgesic with a long onset and duration of action.","[(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-yl] acetate"
+CC(CC(=O)OC)O,"The molecule is a 3-hydroxy carboxylic acid.
+The molecule is a natural product found in Annona muricata, Mangifera indica, and Carica papaya with data available.",methyl 3-hydroxybutanoate
+C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd],The molecule is a chemical compound of palladium. Palladium is a chemical element with the chemical symbol Pd and an atomic number of 46. It is found as a free metal alloyed with gold and other platinum group metals and in the rare minerals cooperite and polarite. (L794),"1,5-diphenylpenta-1,4-dien-3-one;palladium"
+C1=C(C(=C(C(=C1Br)Br)Br)Br)C2=C(C(=CC(=C2Br)Br)Br)Br,"The molecule is a polybrominated biphenyl. Polybrominated biphenyls (PBBs) are a group of 209 synthetic organic compounds with 1-10 bromine atoms attached to biphenyl. They can be used as flame retardants and may be added to the plastics used to make products like computer monitors, televisions, textiles, and plastic foams to make them difficult to burn. However, the use of PBBs is banned or restricted in most areas due to their toxicity and persistence in the environment. (L628, L629)","1,2,3,4-tetrabromo-5-(2,3,5,6-tetrabromophenyl)benzene"
+C1=CC(=C(C=C1C2=C(C=C(C=C2Br)Br)Br)Br)Br,"The molecule is a polybrominated biphenyl. Polybrominated biphenyls (PBBs) are a group of 209 synthetic organic compounds with 1-10 bromine atoms attached to biphenyl. They can be used as flame retardants and may be added to the plastics used to make products like computer monitors, televisions, textiles, and plastic foams to make them difficult to burn. However, the use of PBBs is banned or restricted in most areas due to their toxicity and persistence in the environment. (L628, L629)","1,3,5-tribromo-2-(3,4-dibromophenyl)benzene"
+C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)[O-],"The molecule is a phenolate anion that is the conjugate base of 4-hydroxychlorothalonil, arising from the deprotonation of the hydroxy group. Major microspecies at pH 7.3 It is a conjugate base of a 4-hydroxychlorothalonil.","2,3,5-trichloro-4,6-dicyanophenolate"
+CC(C)C(=O)[C@H](CC1=CN(C2=CC=CC=C21)C)O,"The molecule is a secondary alpha-hydroxy ketone, a methylindole and a xenocyloin. It is functionally related to a xenocyloin A.",(2S)-2-hydroxy-4-methyl-1-(1-methylindol-3-yl)pentan-3-one
+CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C,The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapyr. It is a conjugate base of a (R)-imazapyr. It is an enantiomer of a (S)-imazapyr(1-).,2-[(4R)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylate
+C1CSS[C@@H]1CCCCC(=O)[O-],"The molecule is a lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a cofactor. It is a conjugate base of a (R)-lipoic acid.",5-[(3R)-dithiolan-3-yl]pentanoate
+CCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCC2=CCCC=C2)O)O,"The molecule is a synthetic alpha-galactosylsphingamide in which the galactose ring carries a (2S,3S,4R)-3,4-dihydroxy-2-(octanoylamino)-8-oxo-8-[(6-phenylbutyl)amino]octyl moiety at O-1. It has a role as an epitope.","(5R,6S,7S)-N-(4-cyclohexa-1,5-dien-1-ylbutyl)-5,6-dihydroxy-7-(octanoylamino)-8-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanamide"
+C1=C(C=C(C(=C1I)O)I)C#N,"The molecule is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol.","4-hydroxy-3,5-diiodobenzonitrile"
+C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)O)[C@@H](CO)O)O)O,"The molecule is a branched hexasaccharide consisting of a linear tetrasaccharide comprising beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics.","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid"
+CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],"The molecule is a mannose-binding lectin originally isolated from jack-bean, Canavalia ensiformis. Concanavalin A is a potent lymphocyte mitogen and a stimulator of matrix metalloproteinases, thereby exhibiting immunostimulatory effects. It is used in the characterization and purification of glycoproteins.","1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;4-(dipropylsulfamoyl)benzoic acid"
+COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)OC,"The molecule is a member of flavonoids and an ether.
+The molecule is a natural product found in Thymus herba-barona, Hyptis brachiata, and other organisms with data available.","2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one"
+CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)CC3C(=O)N[C@H](C(=O)OC([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C,"The molecule is a streptomycin B-related cyclic depsipeptide isolated from the bacterium Streptomyces virginiae and other Streptomyces bacterial species.  Virginiamycin S1 binds to and inhibits the formation of 50S ribosomes, thereby preventing protein synthesis. (NCI04)","N-[(3S,6S,12R,15S,19S)-3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide"
+C[C@H]1CCC(=CC2=C1CC[C@@H]2C)C(C)C,"The molecule is a carbobicyclic compound that is 1,2,3,4,5,6-hexahydroazulene substituted by methyl groups at positions 1S and 4S and by an isoproyl group at position 7. It is a sesquiterpene synthesised by heterologous expression of a sesquiterpene cyclase from the deep-sea fungus Spiromastix sp. It has a role as a fungal metabolite and a marine metabolite. It is a sesquiterpene and a carbobicyclic compound.","(1S,4S)-1,4-dimethyl-7-propan-2-yl-1,2,3,4,5,6-hexahydroazulene"
+C1[C@H]2N(C1=O)C[C@@H](O2)C(=O)O,"The molecule is a member of penams.
+The molecule is a natural product found in Streptomyces clavuligerus with data available.","(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylic acid"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O)CO)O)O)CO)CO)O)O)O)O)O,"The molecule is a linear amino tetrasaccharide comprising alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->2), (1->4) and (1->2). It is a glucosamine oligosaccharide and an amino tetrasaccharide.","N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide"
+CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)([O-])[O-])O,The molecule is major microspecies at pH 7.3 It is an organophosphate oxoanion and a 2'-deoxynucleoside 5'-monophosphate(2-). It is functionally related to a 2'-deoxyadenosine 5'-monophosphate(2-).,"[(2R,3S,5R)-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl phosphate"
+C[NH+]1CCC2=C(C1)C3=CC=CC=C3CC4=CC=CC=C24,The molecule is a tertiary ammonium ion that is the conjugate acid of setiptiline obtained by protonation of the tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of a setiptiline.,"4-methyl-4-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene"
+C(CO)[NH3+].[N+](=O)([O-])[O-],The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and ethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate.,2-hydroxyethylazanium;nitrate
+C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)[C@@H](CO)[C@H](CO)O)CC(=O)O.[Gd],"The molecule is a gadolinium-based, hydrophilic, macrocyclic, electrically neutral contrast agent used in contrast-enhanced MRI (CE-MRI). Gadobutrol is a non-ionic, paramagnetic complex consisting of gadolinium (Gd3+) chelated with the macrocyclic compound dihydroxy-hydroxymethylpropyl-tetraazacyclododecane-triacetic acid (butrol). Following intravenous administration, gadobutrol may increase MRI sensitivity for the detection of tumors and inflammatory and demyelinating diseases of the central nervous system (CNS) that are associated with areas with blood-brain barrier defects due to altered perfusion or an enlarged extracellular space. This agent is eliminated in an unchanged form via the kidneys; extra-renal elimination is negligible.",unknown
+CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)/C=C/S(=O)(=O)C)NC(=O)OCC1=CC(=CC=C1)C#C,"The molecule is an oligopeptide that is N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N(2)-carboxy-L-leucinamide in which the carboxy group is protected by a (3-ethynylphenyl)methyl group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication. It has a role as an anticoronaviral agent and an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It is a secondary carboxamide, a primary carboxamide, an olefinic compound, a sulfone, a terminal acetylenic compound, a carboxylic ester and an oligopeptide.","(3-ethynylphenyl)methyl N-[(2S)-1-[[(E,3S)-6-amino-1-methylsulfonyl-6-oxohex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate"
+C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl,"The molecule is an aromatic ether, a member of chlorobenzenes and a C-nitro compound. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide.","1,3,5-trichloro-2-(4-nitrophenoxy)benzene"
+C1=CC2=C(C=C1Cl)OC3=C(O2)C=CC(=C3Cl)Cl,"The molecule is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)","1,2,8-trichlorodibenzo-p-dioxin"
+C/C=C/COP(=O)(O)OP(=O)(O)O,The molecule is an organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol. It is functionally related to a crotyl alcohol.,[(E)-but-2-enyl] phosphono hydrogen phosphate
+C1CC2=C3C(=CC(=C2)O)OCC4=CC(=CC1=C43)O,"The molecule is a member of phenanthrenes.
+The molecule is a natural product found in Coelogyne ovalis, Coelogyne barbata, and other organisms with data available.","2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-6,13-diol"
+CS(=O)CC[C@@H](C(=O)O)N,"The molecule is a methionine S-oxide. It has a role as an Escherichia coli metabolite.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",(2S)-2-amino-4-methylsulfinylbutanoic acid
+COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O,"The molecule is an anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'. It has a role as a biological pigment and a metabolite. It is functionally related to a delphinidin. It is a conjugate acid of a malvidin(1-).
+The molecule is a natural product found in Lathyrus latifolius, Vaccinium myrtillus, and other organisms with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.","2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol"
+CC1=CC(=C(C=C1)OC2=CC=CC=C2C3=CSC(=N3)NC4=NCCCN4)C,"The molecule is a member of the class of guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thiazol-2-yl group which in turn is substituted by a 2-(2,4-dimethylphenoxy)phenyl group at position 4. It has been used for the topical treatment of fungal nail infections. It has a role as an antifungal drug. It is a member of 1,3-thiazoles, an aromatic ether and a member of guanidines.","4-[2-(2,4-dimethylphenoxy)phenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine"
+C/C(=C/C=C(\C(=O)O)/O)/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C,"The molecule is a seco-androstane that is hexahydro-1H-indene-1,5(4H)-dione which is substituted at the 7a position by a methyl group and at the 4 position by a 1-carboxy-1-hydroxy-4-methyl-5-oxohepta-1,3-dien-7-yl group (the S,S,S-diastereoisomer). It is an enol, a 6-oxo monocarboxylic acid, a hydroxy monocarboxylic acid, a 2-hydroxy carboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a seco-androstane. It is a conjugate acid of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate.","(2E,4Z)-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]-2-hydroxy-5-methyl-6-oxoocta-2,4-dienoic acid"
+CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C,"The molecule is trianion of prenyl diphosphate arising from deprotonation of the three diphosphate OH groups. It has a role as an epitope, a phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a prenyl diphosphate.",[3-methylbut-2-enoxy(oxido)phosphoryl] phosphate
+C([C@H]([C@@H](C(=O)C=O)O)O)O,"The molecule is a 2-keto-xylose having D-threo configuration; a degradation product of D-ascorbic acid. It is an enantiomer of a 2-keto-L-xylose.
+The molecule is a natural product found in Brevundimonas diminuta with data available.","(3S,4R)-3,4,5-trihydroxy-2-oxopentanal"
+CON1C=C(C2=CC=CC=C21)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O,"The molecule is a natural product found in Brassica oleracea var. gongylodes, Brassica oleracea var. gemmifera, and other organisms with data available.",unknown
+C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@@H](CO4)CC(C)(C)O)C,"The molecule is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has a role as an agonist. It is a hydroxycalciol and a member of oxolanes. It is functionally related to a calcitriol.","(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyloxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O,The molecule is a glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (1->4) glycosidic bond. It is functionally related to a beta-D-glucose and a D-glucitol.,"(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol"
+CC/C=C\C/C=C\C/C=C\CCCCCC[C@H](C(=O)O)O,The molecule is a HOTrE that is alpha-linolenic acid substituted at position 2 by a hydroxy group (the R-enantiomer) It is a HOTrE and a 2-hydroxy fatty acid. It is functionally related to an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroxy-alpha-linolenate.,"(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienoic acid"
+CC/C=C\C/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)O,"The molecule is an EpETE obtained by formal epoxidation of the 8,9-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It is functionally related to an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate.","(Z)-7-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]hept-5-enoic acid"
+C1=CC(=CC=C1CN=C=S)O,"The molecule isothiocyanate is a member of phenols.
+The molecule isothiocyanate is a natural product found in Sinapis alba with data available.",4-(isothiocyanatomethyl)phenol
+COC1=C(C=CC(=C1)CC(C(=O)O)O)O,"The molecule is a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid.
+The molecule is a natural product found in Vicia faba with data available.",2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
+C[C@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(C2(C)C)NC4=CC=CC=C43)Cl)C=C,"The molecule is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by chlorine, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkaloid produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound, an olefinic compound, an organochlorine compound and a fischerindole alkaloid.
+The molecule is a natural product found in Hapalosiphon welwitschii with data available.","(6aS,8R,9S,10R,10aS)-8-chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole"
+COC1=CC(=CC(=C1O)C(CC(C2=CC(=C(C=C2)O)OC)O)O)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"The molecule is a neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has a role as a metabolite and a histamine antagonist. It is a beta-D-glucoside, an aromatic ether, a neolignan, a polyphenol, a diol and a secondary alcohol.","(2R,3R,4S,5S,6R)-2-[(E)-3-[3-[1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
+C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O)O)O,"The molecule is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 2. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a phenylethanoid, a member of catechols, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester.","[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(3,4-dihydroxyphenyl)acetate"
+COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O,"The molecule is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a flavone. It is a conjugate acid of a nevadensin-7-olate.
+The molecule is a natural product found in Calanticaria bicolor, Gardenia resinifera, and other organisms with data available.","5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one"
+C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,"The molecule is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-[beta-D-Glcp-(1->3)-beta-D-Glcp-(1->3)]-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a hexasaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It is functionally related to a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.","(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
+CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)C(=CC)NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C,"The molecule is a naturally-occurring, sulfur-rich, cyclic oligopeptide antibiotic of the thiopeptide class, and an irreversible inhibitor of the mitochondrial thioredoxin-dependent peroxide reductase (peroxiredoxin-3; PRX3; antioxidant protein 1; AOP-1), with potential antineoplastic activity. Upon intrapleural administration, thiostrepton irreversibly binds to and inhibits the activity of PRX3. This inhibits the peroxidase activity of the thioredoxin reductase 2 (TXNRD2)-thioredoxin-2 (TRX2)-PRX3 antioxidant signaling network within the mitochondria, which may result in the accumulation of hydrogen peroxide and lead to tumor cell death. PRX3 is upregulated in cancer cells and plays an important role in the regulation of the oxidative stress pathways.","N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[37-butan-2-yl-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide"
+C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)NCCO)NC(=O)CNC(=O)[C@H](C(C)C)NC=O,The molecule is a heterogeneous mixture of six antibiotic peptides obtained from the soil bacterium Bacillus brevis. Gramicidin is active against most Gram-positive bacteria and against select Gram-negative organisms. It is administered as a topical application.,(2R)-2-[[(2S)-2-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
+CN1CCCCC1C2=CN=C(C=C2)C3=CN=CC=C3,"The molecule is a member of bipyridines.
+The molecule is a natural product found in Anabasis aphylla with data available.",5-(1-methylpiperidin-2-yl)-2-pyridin-3-ylpyridine
+C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)NCCO)NC(=O)CNC(=O)[C@H](C(C)C)NC=O,The molecule is a heterogeneous mixture of six antibiotic peptides obtained from the soil bacterium Bacillus brevis. Gramicidin is active against most Gram-positive bacteria and against select Gram-negative organisms. It is administered as a topical application.,(2R)-2-[[(2S)-2-[[2-[[(2S)-2-formamido-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
+COCC(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of methoxyacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a methoxyacetic acid.",2-methoxyacetate
+COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,"The molecule is a methyl ester, an indole alkaloid, an alkaloid ester and a beta-D-glucoside. It is a conjugate acid of a 3alpha(S)-strictosidinium(1+).
+The molecule is a natural product found in Chimarrhis turbinata, Strychnos mellodora, and other organisms with data available.","methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate"
+C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O,"The molecule is a light yellow to tan solid with a faint odor. Sinks and mixes with water. (USCG, 1999)","[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate"
+[H+].[H+].CCC1=C(C2=NC1=CC3=C(C(=C([N-]3)C=C4C(=C(C(=CC5=NC(=C2)C(=C5C)CC)[N-]4)C)CCC(=O)[O-])CCC(=O)[O-])C)C.[Co+2],"The molecule is a chemical compound of cobalt. Cobalt is a metallic element with the atomic number 27. It is found naturally in rocks, soil, water, plants, and animals. In small amounts cobalt is an essential element for life, as it is part of vitamin B12. However, excess exposure is known to exhibit toxic effects. (L29, L30)","3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;cobalt(2+);hydron"
+CC(CC1=CC2=C(C=C1)OCO2)N,"The molecule is a member of benzodioxoles.
+The molecule is a hallucinogen. It is less toxic than its methylated derivative but in sufficient doses may still destroy serotonergic neurons and has been used for that purpose experimentally.","1-(1,3-benzodioxol-5-yl)propan-2-amine"
+C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O,"The molecule is a proanthocyanidin found in Cinnamomum cassia and Parameria laevigata. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.Parameritannin A-1 is a natural product found in Cinnamomum aromaticum, Cinnamomum verum, and other organisms with data available.","(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol"
+C(C(=O)[O-])N.[NH4+],The molecule is found primarily in gelatin and silk fibroin and used therapeutically as a nutrient. It is also a fast inhibitory neurotransmitter.,azanium;2-aminoacetate
+CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)C)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O)O,The molecule is a glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. It has a role as a ceramide allergen. It is functionally related to an alpha-D-galactose.,"(Z)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide"
+C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.O,The molecule is a hydrate that is the monohydrate form of anhydrous esculin. It has a role as an antioxidant. It contains an esculin.,"7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one;hydrate"
+CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N,The molecule is under investigation in clinical trial NCT00745693 (The Effects of Diesel Exhaust Inhalation on Vascular Function - the Role of Endothelin).,"(3S)-3-[[(2S)-2-[[(2S)-2-[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentacontane-36-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid"
+CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO.OS(=O)(=O)O,"The molecule is the sulfate salt of selumetinib, an orally active, small molecule with potential antineoplastic activity. Selumetinib is an ATP-independent inhibitor of mitogen-activated protein kinase kinase (MEK or MAPK/ERK kinase) 1 and 2. MEK 1 and 2 are dual specificity kinases that are essential mediators in the activation of the RAS/RAF/MEK/ERK pathway, are often upregulated in various cancer cells, and are drivers of diverse cellular responses, including proliferation. Inhibition of both MEK1 and 2 by selumetinib prevents the activation of MEK1/2 dependent effector proteins and transcription factors, thereby leading to an inhibition of cellular proliferation in various cancers.",6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3-methylbenzimidazole-5-carboxamide;sulfuric acid
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C.[Na],"The molecule is the sodium salt form of azlocillin, a semisynthetic, extended spectrum acylampicillin with antibacterial activity. Azlocillin binds to penicillin-binding proteins (PBPs) located inside the bacterial cell wall, thereby inhibiting the cross-linkage of peptidoglycans, which are critical components of the bacterial cell wall. This prevents proper bacterial cell wall synthesis, thereby results in the weakening of the bacterial cell wall and eventually leading to cell lysis.",
+CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)O.[Na],"The molecule is the sodium salt form of cefamandole formyl ester. Cefamandole nafate is a pro-drug that is hydrolyzed by plasma esterases to produce cefamandole, a semi-synthetic beta-lactam, second-generation cephalosporin antibiotic with bactericidal activity. Cefamandole binds to and inactivates penicillin-binding proteins (PBP) located on the inner membrane of the bacterial cell wall. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.",
+CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C,"The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a quinolone, a member of phenols, an aromatic amide and a monocarboxylic acid amide.
+The molecule is a drug used for the management of Cystic Fibrosis (CF). It is manufactured and distributed by Vertex Pharmaceuticals. It was approved by the Food and Drug Administration on January 31, 2012, and by Health Canada in late 2012.  Ivacaftor is administered as a monotherapy and also administered in combination with other drugs for the management of CF.  Cystic Fibrosis is an autosomal recessive disorder caused by one of several different mutations in the gene for the Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) protein, an ion channel involved in the transport of chloride and sodium ions across cell membranes. CFTR is active in epithelial cells of organs such as of the lungs, pancreas, liver, digestive system, and reproductive tract. Alterations in the CFTR gene result in altered production, misfolding, or function of the protein and consequently abnormal fluid and ion transport across cell membranes. As a result, CF patients produce thick, sticky mucus that clogs the ducts of organs where it is produced making patients more susceptible to complications such as infections, lung damage, pancreatic insufficiency, and malnutrition.  Prior to the development of ivacaftor, management of CF primarily involved therapies for the control of infections, nutritional support, clearance of mucus, and management of symptoms rather than improvements in the underlying disease process or lung function (FEV1). Notably, ivacaftor was the first medication approved for the management of the underlying causes of CF (abnormalities in CFTR protein function) rather than control of symptoms.","N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide"
+C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-])O)O)C(=O)N,The molecule is an organophosphate oxoanion resulting from the removal of the three diphosphate OH groups of ribavirin 5'-diphosphate. It is the major species at pH 7.3. It is a conjugate base of a ribavirin 5'-diphosphate.,"[[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate"
+C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)O)C)[C@H]([C@@H](CC(C)C)O)O,"The molecule is an a C27-steroid, a phytosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid, a 2alpha-hydroxy steroid, a 6alpha-hydroxy steroid and a 3alpha-hydroxy steroid.","(2R,3S,5S,6S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,6-triol"
+CCC1=C(C(=NC1=O)/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)[O-])/N2)CCC(=O)[O-])C)C,The molecule is dicarboxylate anion of mesobiliverdin; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mesobiliverdin.,"3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate"
+CC1=CC(=CC(=C1)N2C(=O)/C(=C\C=C\C3=CC=C(C=C3)N(C)C)/C(=O)NC2=O)C,"The molecule is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.","(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione"
+CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC(=O)C(=C3)C(C)(C)C=C)O[C@H]4[C@@H](C(OC5=C4C6=C(C=C5)C=CC(=O)O6)(C)C)O)C,"The molecule is a natural product found in Citrus medica, Citrus medica var. sarcodactylis, and Citrus hassaku with data available.","5-[[(9S,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]oxy]-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one"
+CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)OC(=O)C)C)O)C,"The molecule is a natural product found in Betula platyphylla var. japonica, Betula pendula, and Betula platyphylla with data available.","[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate"
+C1=CC(=CC=C1[C@@H]2C=C([C@H](O2)CO)C3=CC=C(C=C3)O)O,"The molecule is a natural product found in Taxodium distichum var. imbricarium, Cryptomeria japonica, and Araucaria angustifolia with data available.","4-[(2S,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2-yl]phenol"
+C[C@@]1(C[C@@H]2CC(OC3=C(C4=C(C=CC(=O)O4)C(=C23)O1)C(C)(C)C=C)(C)C)/C=C/C5=C(C=C6C(=C5)C=CC(=O)O6)O,"The molecule is a natural product found in Citrus medica, Citrus medica var. sarcodactylis, and Citrus hassaku with data available.","(13S,15R)-15-[(E)-2-(7-hydroxy-2-oxochromen-6-yl)ethenyl]-11,11,15-trimethyl-8-(2-methylbut-3-en-2-yl)-6,10,16-trioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,8-tetraen-5-one"
+CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)NC(=O)C)O)O)O)O)O)NC=O)O,The molecule is a glycopentaosylceramide having alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc as the pentasaccharide portion; reported to be the Forssman hapten of horse spleen. It has a role as a mouse metabolite. It is a glycopentaosylceramide and an alpha-D-GalNAc-(1->3)-beta-D-GalNAc-(1->3)-alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer.,"N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC,"The molecule is a 6-(N-acetyl-alpha-D-glucosaminyl)-1-phosphatidyl-1D-myo-inositol(1-) arising from deprotonation of the phosphate OH group of 6-(N-acetyl-alpha-D-glucosaminyl)-(1-stearoyl,2-(9Z)-octadecenoyl-sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3.","[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate"
+COC1=CC(=CC(=C1O)OC)/C=C/C=[N+]2CCCC2C(=O)[O-],The molecule is a member of cinnamaldehydes and a member of phenols. It is functionally related to an (E)-sinapaldehyde and a L-proline.,"1-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enylidene]pyrrolidin-1-ium-2-carboxylate"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O,The molecule is a branched amino decasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is an amino decasaccharide and a glucosamine oligosaccharide.,"N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](CSSC[C@H]4C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)CCC(=O)N)CC5=CNC=N5)CC(=O)O)[C@@H](C)O)[C@@H](C)O)CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC(=O)O)NC(=O)[C@H](CCSC)N)CCSC)C(=O)N[C@H](C(=O)NCC(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)CCC(=O)N)CC9=CC=C(C=C9)O)CCCCN)CCCNC(=N)N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CC(C)C)CCCCN)CCCNC(=N)N,"The molecule is under investigation in clinical trial NCT00733798 (A Safety and Efficacy Study of Intravenous 131I-TM601 in Adult Patients With Malignant Melanoma).
+The molecule is a peptide toxin produced by the Egyptian scorpion (Leiurus quinquestriatus quinquestriatus). It blocks small-conductance chloride channels. The fact that Chlorotoxin binds preferentially to glioma cells compared with non-neoplastic cells or normal brain cells has allowed the development of new methods for the treatment and diagnosis of several types of cancer. (L1043)","2-[(1R,4R,5aS,8aS,9R,12S,17aS,18S,20aS,21R,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54R,59R,62S,65S,74S,77R,80S,86S,92S)-51,80,92-tris(4-aminobutyl)-5a-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-9-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-39,62-bis(3-amino-3-oxopropyl)-24-benzyl-48,86-bis(3-carbamimidamidopropyl)-20a,33-bis(carboxymethyl)-27,30-bis[(1R)-1-hydroxyethyl]-74-[(4-hydroxyphenyl)methyl]-36-(1H-imidazol-4-ylmethyl)-45-methyl-8a-(2-methylpropyl)-12,42-bis(2-methylsulfanylethyl)-a,3,7a,10,10a,13,15a,18a,19,21a,22,25,28,31,34,37,40,43,46,49,52,61,64,70,73,76,79,82,85,88,91,94,97-tritriacontaoxo-2a,3a,6,7,12a,13a,56,57-octathia-2,6a,9a,11,14,16a,19a,20,22a,23,26,29,32,35,38,41,44,47,50,53,60,63,69,72,75,78,81,84,87,90,93,96,99-tritriacontazahexacyclo[57.41.10.84,54.421,77.014,18.065,69]docosahectan-17a-yl]acetic acid"
+CC(C)C[C@@H](C(=O)NCCCC[NH+]=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)[O-],"The molecule is zwitterionic form of E64, a compound isolated from Aspergillus japonicus, resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a tautomer of an E64.","(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate"
+C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC(=O)CC[NH3+])O)O)N,The molecule is major microspecies at pH 7.3 It is a zwitterion and an organophosphate oxoanion. It is functionally related to an adenosine 5'-monophosphate and a beta-alanine zwitterion.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-azaniumylpropanoyl phosphate"
+CC(C)(CCO)SC[C@@H](C(=O)O)N,The molecule is a cysteine thioether that is the S-(4-hydroxy-2-methylbutan-2-yl) derivative of L-cysteine. It is a major component of the urine of the domestic cat. It has a role as a pheromone and a mammalian metabolite. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a felinine zwitterion.,(2R)-2-amino-3-(4-hydroxy-2-methylbutan-2-yl)sulfanylpropanoic acid
+COC1=C(C=C(C=C1)C2CC3=C(C(=CC=C3)O)C(=O)O2)O,"The molecule is a member of phenols and a member of methoxybenzenes.
+The molecule is a natural product found in Hydrangea macrophylla with data available.","8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one"
+CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC3=CC=C(C=C3)[N+](=O)[O-])O,"The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate that is the mono-p-nitrophenyl ester of thymidine 5'-monophosphate. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate, a C-nitro compound and an aryl phosphate. It is functionally related to a dTMP.","[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-nitrophenyl) hydrogen phosphate"
+C1OC2=C(O1)C3=C4C=C(C=CC4=CC(=C3C(=C2)C(=O)O)[N+](=O)[O-])O,"The molecule is an aristolochic acid that is phenanthrene-1-carboxylic acid substituted by a methylenedioxy group at the 3,4 positions, by an hydroxy group at position 6, and by a nitro group at position 10. It has a role as a carcinogenic agent, a metabolite, a mutagen, a nephrotoxin and a toxin. It is a C-nitro compound, a member of aristolochic acids, an aromatic ether, a cyclic acetal, a monocarboxylic acid and an organic heterotetracyclic compound.
+The molecule is a natural product found in Aristolochia kaempferi, Aristolochia kankauensis, and other organisms with data available.","10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O,The molecule is a branched amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group and the GlcNAc residue at the reducing end is substituted at position 6 by an alpha-L-Fuc residue. It is an amino heptasaccharide and a glucosamine oligosaccharide.,"N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide"
+CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2,The molecule is a pyrazolidine that is phenylbutazone lacking one of the phenyl substituents. It is used for treatment of joint and muscular pain. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.,"4-butyl-1-phenylpyrazolidine-3,5-dione"
+CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N7CCC[C@H]7C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CC9=CC=CC=C9)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N,"The molecule is a novel dual glucose-dependent insulinotropic polypeptide (GIP) and glucagon-like peptide-1 (GLP-1) receptor agonist. Dual GIP/GLP-1 agonists gained increasing attention as new therapeutic agents for glycemic and weight control as they demonstrated better glucose control and weight loss compared to selective GLP-1 receptor agonists in preclinical and clinical trials.  Tirzepatide comprises a 39 amino acid linear synthetic peptide conjugated to a C20 fatty diacid moiety. Its protein sequence was based on the sequence of endogenous GIP, and its pharmacological action on GLP-1 receptors is comparable to endogenous GIP; however, the long half-life of tirzepatide allows for once-weekly dosing. Tirzepatide was approved by the FDA on May 13, 2022, for the treatment of adults with type 2 diabetes, making it the first and only GIP and GLP-1 receptor agonist for this indication. On September 15, 2022, tirzepatide was also approved by the European Commission.","20-[[4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R,3S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3OC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O[C@@H]7[C@H]([C@@H](O[C@H]([C@@H]7OC(=O)C)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)OCCN)NC(=O)C)C)O)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)NC(=O)C)C)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O,The molecule is a synthetic beta-D-glucoside that is a branched decasaccharide derivative consisting of two beta-D-Glc-(1->6)-[alpha-L-Rha-(1->3)]-alpha-D-Glc-(1->3)-alpha-L-Rha2Ac-(1->3)-beta-D-GlcNAc pentasaccharide units linked (1->4) between the GlcNac residue at the reducing end of one unit and the OH at position 4 of the alpha-D-glucose residue of the other unit. An aminoethyl linker from the reducing-end GlcNAc residue allows for efficient conjugation to a carrier protein. It has a role as an antigen.,"[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(2-aminoethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate"
+CCCN[C@H]1CCC2=C(C1)SC(=N2)N.O.Cl.Cl,"The molecule is a hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a member of pramipexole hydrochloride anhydrous and a pramipexole(2+).
+The molecule is the hydrochloride salt of pramipexole, a benzothiazole derivative. As a nonergot dopamine agonist, pramipexole binds to D2 and D3 dopamine receptors in the striatum and substantia nigra of the brain. Compared to other dopamine agonists, the use of this agent may be associated with fewer dyskinetic side effects in treated subjects. (NCI04)
+The molecule is used in the treatment of PARKINSON DISEASE and RESTLESS LEGS SYNDROME.","(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrate;dihydrochloride"
+C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,"The molecule is a white crystalline solid with a peppermint odor and taste. (NTP, 1992)
+The molecule is a p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has a role as an antipruritic drug, an antitussive and an antispasmodic drug. It is an enantiomer of a (+)-menthol.
+The molecule is a covalent organic compound made synthetically or obtained from peppermint or other mint oils. Forming clear or white waxy, crystalline substance, menthol is typically solid at room temperature. (-)-Menthol is the naturally-occurring and main form of menthol, and is assigned the (1R,2S,5R) configuration. Menthol mediates anesthetic properties and anti-irritating properties locally, thus it is widely used to relieve minor throat irritations.
+The molecule is a natural product found in Punica granatum, Mentha arvensis, and other organisms with data available.
+The molecule is a levo isomer of menthol, an organic compound made synthetically or obtained from peppermint or mint oils with flavoring and local anesthetic properties. When added to pharmaceuticals and foods, menthol functions as a fortifier for peppermint flavors. It also has a counterirritant effect on skin and mucous membranes, thereby producing a local analgesic or anesthetic effect.
+The molecule is an alcohol produced from mint oils or prepared synthetically. Menthol is a covalent organic compound made synthetically or obtained from peppermint or other mint oils. It is a waxy, crystalline substance, clear or white in color, which is solid at room temperature and melts slightly above. The main form of menthol occurring in nature is (-)-menthol, which is assigned the (1R,2S,5R) configuration. Menthol has local anesthetic and counterirritant qualities, and it is widely used to relieve minor throat irritation.","(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol"
+C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O,The molecule is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-xylose.,"[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] phosphate"
+C[C@H]\1CC/C=C(/CC[C@H](/C=C1)C(C)(C)O)\C,"The molecule is a germacrane sesquiterpenoid obtained from germacrane by hydroxylation at C(11) together with dehydrogenation across the C(1)-C(10) and C(5)-C(6) bonds. It is a germacrane sesquiterpenoid and a tertiary alcohol.
+The molecule is a natural product found in Streptomyces albidoflavus, Streptomyces coelicolor, and other organisms with data available.","2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-ol"
+C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)O)CO4)O)O)C,"The molecule is a steroid sulfate that is 5alpha-cholestane with a double bond at position 22, hydroxy groups at positions 5 and 6, a bridged oxolane between positions 8 and 19 and a sulfate group at position 3. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a steroid sulfate, a bridged compound, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, a diol and a cyclic ether. It is a conjugate acid of a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.","[(1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(E,2R)-6-methylhept-3-en-2-yl]-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] hydrogen sulfate"
+CC(=O)O[Hg]C1=CC=CC=C1,"The molecule is mixed with organic solvent for the purpose of application.
+The molecule is an arylmercury compound and a member of benzenes.
+The molecule is an organomercurial compound used as a fungicide and slimicide.
+The molecule is an organomercuric compound. It is used as a fungicide. Mercury is a heavy, silvery d-block metal and one of six elements that are liquid at or near room temperature and pressure. It is a naturally occuring substance, and combines with other elements such as chlorine, sulfur, or oxygen to form inorganic mercury compounds (salts). Mercury also combines with carbon to make organic mercury compounds. (L1, L266)",acetyloxy(phenyl)mercury
+CCCC[Al](CCCC)CCCC,"Tri-n-butylaluminum appears as a colorless to light-yellow colored liquid. Likely to cause burns on contact with skin, eyes or mucous membranes. Fumes pose a serious inhalation hazard.",tributylalumane
+C1=CC=C(C=C1)C(=O)O[Sb](C2=CC=CC=C2)(C3=CC=CC=C3)(C4=CC=CC=C4)OC(=O)C5=CC=CC=C5,"The molecule is a chemical compound of antimony. Antimony is a metallic element with the chemical symbol Sb and atomic number 51. Small amounts of antimony are found in the earth's crust. (L741, L808)",[benzoyloxy(triphenyl)-lambda5-stibanyl] benzoate
+CC(=O)O[Al](OC(=O)C)OC(=O)C,"The molecule is a chemical compound of aluminum. Aluminum is the most abundant metal in the earth's crust and is always found combined with other elements such as oxygen, silicon, and fluorine.  (L739, L740)",diacetyloxyalumanyl acetate
+CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O,"The molecule is a triterpene quassinoid antineoplastic antibiotic isolated from the plant Brucea antidysenterica.  Bruceantin inhibits the peptidyl transferase elongation reaction, resulting in decreased protein and DNA synthesis.  Bruceantin also has antiamoebic and antimalarial activity. (NCI04)","methyl (1R,2S,3R,6R,8R,13S,14R,15R,16R,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate"
+CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O)OC(=O)C=C(C)C)O)O)C=CC=C3O,"The molecule is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a 2-O-senecioyl-alpha-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes and a polyphenol. It is functionally related to a 3-methylbut-2-enoic acid.","[(2R,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate"
+CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C)O)O)O)C=CC=C3O,"The molecule is a C-glycosyl compound that is 1,8-dihydroxy-3-methylanthracen-9(10H)-one substituted by a (1-O-acetyl)-alpha-L-lyxopyranosyl moiety at position 10 via a C-glycosidic linkage (the 10R stereoisomer). It is isolated from the leaves of Alvaradoa haitiensis and exhibits cytotoxicity against human oral epidermoid carcinoma. It has a role as a metabolite and an antineoplastic agent. It is a C-glycosyl compound, a member of anthracenes, an acetate ester and a polyphenol.
+The molecule is a natural product found in Alvaradoa haitiensis with data available.","[(2S,3R,4R,5R,6S)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate"
+CN1C/C=C/CCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C1,The molecule is under investigation in clinical trial NCT02942264 (Zotiraciclib (TG02) Plus Dose-dense or Metronomic Temozolomide Followed by Randomized Phase II Trial of Zotiraciclib (TG02) Plus Temozolomide Versus Temozolomide Alone in Adults With Recurrent Anaplastic Astrocytoma and Glioblastoma).,"(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene"
+C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC=NC=C5)O)C)O)F)C,"The molecule is a corticosteroid hormone.
+The molecule isonicotinate is an anti-inflammatory, anti-allergic glucocorticoid that can be administered orally, by inhalation, topically, and parenterally. Its unintended mineralocorticoid action may cause salt and water retention.
+An anti-inflammatory, anti-allergic glucocorticoid that can be administered orally, by inhalation, locally, and parenterally. It may cause water and salt retention.","[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-4-carboxylate"
+C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CC[C@](C)(CO)O)O)O)O)O,"The molecule is a phytoecdysteroid, an 11alpha-hydroxy steroid, a 20-hydroxy steroid and a 26-hydroxy steroid. It is functionally related to an ecdysone.
+The molecule is a natural product found in Vitex canescens with data available.","(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,6,7-tetrahydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one"
+C1CNCCN1.O,"An anti-nematodal agent effective against the intestinal nematodes ASCARIS LUMBRICOIDES (roundworm) and ENTEROBIUS VERMICULARIS (pinworm, threadworm). It produces a neuromuscular block leading to flaccid muscle paralysis in susceptible worms, which are then dislodged from the gut and expelled in feces.",piperazine;hydrate
+CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)N,"The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-8,11,14-trienoic acid with ammonia. It is functionally related to an all-cis-icosa-8,11,14-trienoic acid.","(8Z,11Z,14Z)-icosa-8,11,14-trienamide"
+CCCC(CCC)C(=O)[O-].[Na+],"The molecule is the sodium salt of valproic acid. It has a role as a geroprotector. It contains a valproate.
+The molecule is a branched chain organic acid that is used as therapy of epilepsy, bipolar disorders and migraine headaches and is a well known cause of several distinctive forms of acute and chronic liver injury.",sodium;2-propylpentanoate
+C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2,"The molecule is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent, a plant metabolite and a metabolite. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone and an organic heterotricyclic compound.
+The molecule is a natural product found in Ambrosia tenuifolia, Inula hupehensis, and other organisms with data available.","(3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione"
+CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC,"The molecule is a bisbenzylisoquinoline alkaloid and an aporphine alkaloid.
+The molecule is a natural product found in Thalictrum cultratum and Thalictrum minus with data available.","(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline"
+C1=CN=CC=C1CC(=O)NCC(=O)O,The molecule is an N-acylglycine in which the acyl group is specified as 4-pyridylacetyl. It is a N-acylglycine and a member of pyridines.,2-[(2-pyridin-4-ylacetyl)amino]acetic acid
+CCCCCC(=O)OC(C)C,"The molecule is a fatty acid ester.
+The molecule is a natural product found in Angelica gigas with data available.",propan-2-yl hexanoate
+C1CNC2=CC(=O)C(=O)C=C21,"The molecule is a member of the class of indoledione that is 2,3,5,6-tetrahydro-1H-indole carrying oxo groups at positions 5 and 6; major microspecies at pH 7.3. It is an endogenous compound formed during dopamine oxidation and can induce neurotoxicity under certain aberrant conditions and induce Parkinson-like syndrome. It has a role as a neurotoxin. It is an indoledione and a member of orthoquinones. It is a tautomer of a dopaminechrome (enol form).","2,3-dihydro-1H-indole-5,6-dione"
+C[C@H]1[C@@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4,The molecule is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of an alstonine.,"methyl (15S,16S,20S)-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate"
+CCCCCCCCCCCCCCCCCCCCCCC(=O)O,"The molecule is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a tricosanoate.
+The molecule is a natural product found in Curcuma longa, Saussurea medusa, and other organisms with data available.",tricosanoic acid
+C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O,"The molecule is the pyranose form of L-fucose. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a L-fucose and a fucopyranose.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is often attached to a Ser/Thr aglycon.
+The molecule is a natural product found in Ascoseira mirabilis with data available.
+A six-member ring deoxysugar with the chemical formula C6H12O5. It lacks a hydroxyl group on the carbon at position 6 of the molecule.","(3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol"
+CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C,"The molecule is a terpene ketone in which an (E,E)-farnesyl group is bonded to one of the alpha-methyls of acetone. It has a role as a hormone and a metabolite. It contains a 2-trans,6-trans-farnesyl group.
+The molecule is a natural product found in Tilia tomentosa, Sargassum micracanthum, and other organisms with data available.","(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one"
+CC1(CCC(CC1)C(C)(C)O)O.O,"The molecule is an expectorant, commonly used to loosen mucus and ease congestion in patients presenting with acute or chronic bronchitis, and related pulmonary conditions. It is derived from sources such as turpentine, oregano, thyme and eucalyptus. It was popular in the United States since the late nineteenth century, but was removed from marketed medications in the 1990s after FDA stated that ""based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients"". Elixirs of terpin hydrate are still available to patients as prescription medications to be prepared by specialty compounding pharmacies.",4-(2-hydroxypropan-2-yl)-1-methylcyclohexan-1-ol;hydrate
+C1=CC(=CC=C1[N+](=O)[O-])OCC(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O,"The molecule is a glutathione derivative in which the thiol hydrogen of glutathione is replaced by a [2-hydroxy-3-(4-nitrophenoxy)propyl group. It is a C-nitro compound, a glutathione derivative, an organic sulfide and an aromatic ether.",(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
+C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+],"The molecule is an organic salt, being the disodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.",disodium;2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate
+C(CO)O,"The molecule is a clear, colorless syrupy liquid. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams.
+The molecule is a synthetic liquid substance that absorbs water. It is odorless, but has a sweet taste. Ethylene glycol is used to make antifreeze and de-icing solutions for cars, airplanes, and boats. It is also used in hydraulic brake fluids and inks used in stamp pads, ballpoint pens, and print shops.
+The molecule is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+Ethylene glycol has many uses, including as antifreeze in cooling and heating systems, in hydraulic brake fluids, and as a solvent. Acute (short-term) exposure of humans to ethylene glycol by ingesting large quantities causes three stages of health effects: central nervous system (CNS) depression, followed by cardiopulmonary effects, and later renal damage. The only effects noted in one study of individuals exposed to low levels of ethylene glycol by inhalation for about a month were throat and upper respiratory tract irritation. Rats and mice chronically (long-term) exposed to ethylene glycol in their diet exhibited signs of kidney toxicity and liver effects. Several studies of rodents exposed orally or by inhalation showed ethylene glycol to be fetotoxic. An epidemiologic study on renal cancer mortality did not find an increased risk for workers exposed to ethylene glycol. EPA has not classified ethylene glycol for carcinogenicity.
+The molecule is a natural product found in Vitis vinifera with data available.
+The molecule is an alcohol with two -OH groups (a diol), a chemical compound widely used as an automotive antifreeze. Ethylene glycol is toxic, and its accidental ingestion should be considered a medical emergency. (L1023)
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+The molecule is poisonous if ingested. Ethylene glycol is the most important glycol commercially available and is manufactured on a large scale in the United States. It is used as an antifreeze and coolant, in hydraulic fluids, and in the manufacture of low-freezing dynamites and resins.","ethane-1,2-diol"
+CC(C)OP(=O)(C(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OC(C)C)OC(C)C)OC(C)C,"Apomine has been used in trials studying the treatment of Osteoporosis and Unspecified Adult Solid Tumor, Protocol Specific.
+The molecule is a 1,1-bisphosphonate ester with potential antineoplastic and hypocholesterolemic activities. SR-45023A binds to hydroxyapatite crystals in the bone matrix where it inhibits enzymatic activity of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA) reductase, which is required for the formation of mevalonate, the precursor of cholesterol. Consequently, shortage of mevalonate impedes the synthesis of downstream isoprenoids that are essential for protein prenylation. This leads to the loss of activity of proteins involved in osteoclast function and cellular proliferation, such as Ras and Rho, leading to an inhibition of cellular proliferation, and induction of osteoclasts apoptosis. In addition, SR-45023A activates the farnesoid X activated receptor (FXR), a member of the nuclear hormone superfamily implicated in cholesterol metabolism and bile acid transport and may play a role in this agent's antineoplastic effect.","4-[2,2-bis[di(propan-2-yloxy)phosphoryl]ethyl]-2,6-ditert-butylphenol"
+CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO,"The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the nitogen atom and an acetyl group at position 2. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine and a N-(2-hydroxyethyl)piperazine. It is functionally related to a 10H-phenothiazine.
+The molecule is an antipsychotic drug of moderate-potency. It is used in the treatment of disorganized and psychotic thinking. It is also used to help treat false perceptions (e.g. hallucinations or delusions). It primarily targets the dopamine D2 receptor.",1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
+C(CS(=O)(=O)O)[C@@H](C(=O)O)N,The molecule is a homocysteic acid with L-configuration. It has a role as a NMDA receptor agonist. It is an enantiomer of a D-homocysteic acid.,(2S)-2-amino-4-sulfobutanoic acid
+CCN(CC)CCSP(=O)(C)OCC(C)C,The molecule is a organic thiophosphate that is the isobutyl ester of S-[2-(diethylamino)ethyl] O hydrogen methylphosphonothioate. A toxic nerve agent developed by the former Soviet Union. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic thiophosphate and a tertiary amino compound.,"N,N-diethyl-2-[methyl(2-methylpropoxy)phosphoryl]sulfanylethanamine"
+CC1=C(C(=O)C(=C(N1)C)Cl)Cl,"The molecule is a white to light-brown, crystalline solid. Mp: 320 °C. Practically insoluble in water. Administered to poultry to prevent the growth of pathogenic parasites.
+The molecule is a chloropyridine.
+A very effective anticoccidial agent used in poultry.","3,5-dichloro-2,6-dimethyl-1H-pyridin-4-one"
+CN(C)CCOCCN(C)C,"Bis(2-(dimethylamino)ethyl)ether appears as a clear or yellow liquid. Bp: 188 °C. Toxic by inhalation, by skin absorption, ingestion, and eye contact.","2-[2-(dimethylamino)ethoxy]-N,N-dimethylethanamine"
+O.O.O.O.[O-]S(=O)(=O)[O-].[Fe+2],"The molecule is a mineral with formula of Fe2+S6+O4·4H2O or Fe2+(SO4)·4H2O. The corresponding IMA (International Mineralogical Association) number is IMA1962-006, IMA1963 s.p.. The IMA symbol is Rzn.",iron(2+);sulfate;tetrahydrate
+C1=CC=C(C=C1)C2=C(C(=C(C=C2)Br)Br)Br,"The molecule is banned or restricted in most areas due to their toxicity and persistence in the environment. (L628, L629)","1,2,3-tribromo-4-phenylbenzene"
+CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl,"The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of pyraflufen with ethanol. A proherbicide for pyraflufen, it is used for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is a member of pyrazoles, a biaryl, an ethyl ester, an aromatic ether, a member of monochlorobenzenes and a member of monofluorobenzenes. It is functionally related to a pyraflufen.
+The molecule is a herbicide used to control broad-leaved weeds and grasses in crops being selective with contact action.",ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
+CN(CCCC(C1=CN=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)N=O,"The molecule is a glucosiduronic acid.
+The molecule is a non-carcinogenic and detoxified glucuronidated form of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (nicotine-derived nitrosamine alcohol; NNAL), which is the primary metabolite of the potentially carcinogenic nitrosamine 4-methylnitrosamino-1,3-pyridyl-1-butanone (nicotine-derived nitrosamine ketone; NNK). NNAL-gluconuronide is detected in the urine of subjects exposed to tobacco products.","(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid"
+C(CCCCCCC/C=C/C(=O)O)CCCCCCCO,"The molecule is an omega-hydroxy fatty acid that is trans-octadec-2-enoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid, a hydroxy monounsaturated fatty acid and an omega-hydroxy-long-chain fatty acid. It is functionally related to a trans-octadec-2-enoic acid.",(E)-18-hydroxyoctadec-2-enoic acid
+C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O,"The molecule is the glycosyloxyflavone which is the 7-O-glucuronide of scutellarein. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a glycosyloxyflavone, a glucosiduronic acid, a trihydroxyflavone and a monosaccharide derivative. It is functionally related to a scutellarein. It is a conjugate acid of a scutellarin(1-).
+The molecule is a natural product found in Scoparia dulcis, Sempervivum ruthenicum, and other organisms with data available.","(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid"
+CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O,"The molecule is an alpha-L-arabinopyranoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside, a member of coumarins and a monosaccharide derivative. It is functionally related to a 4-methylumbelliferone.","4-methyl-7-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-2-one"
+C[C@@H](CO)C(=O)[O-],The molecule is the hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid. It is a conjugate base of a (S)-3-hydroxyisobutyric acid. It is an enantiomer of a (R)-3-hydroxyisobutyrate.,(2S)-3-hydroxy-2-methylpropanoate
+CC(=O)OCC[N+](C)(C)C,"The molecule is actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter. It has a role as a vasodilator agent, a muscarinic agonist, a hormone, a human metabolite, a mouse metabolite and a neurotransmitter. It is an acetate ester and an acylcholine.
+The molecule is the major transmitter at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system. It is generally not used as an administered drug because it is broken down very rapidly by cholinesterases, but it is useful in some ophthalmological applications.
+The molecule is a Cholinergic Receptor Agonist. The mechanism of action of acetylcholine is as a Cholinergic Agonist.
+The molecule is a natural product found in Elettaria cardamomum, Piper nigrum, and other organisms with data available.
+A neurotransmitter found at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system.",2-acetyloxyethyl(trimethyl)azanium
+CCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O,The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid.,2-[2-(carboxymethyl)hexoxycarbonyl]benzoic acid
+CC(C)C12CCC(=C)C1C2,"The molecule is a thujene that is a bicyclic monoterpene isolated from the essential oils of various plant species. It has a role as a plant metabolite.
+The molecule is a natural product found in Teucrium montanum, Xylopia aromatica, and other organisms with data available.",4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane
+CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)O,"The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a 3-hydroxy-3-methylbutyl group at position 8. It is a hydroxyisoflavanone and a tertiary alcohol. It is functionally related to a kievitone.
+The molecule is a natural product found in Phaseolus lunatus with data available.","3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one"
+CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,The molecule is a dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It is functionally related to a N-acetyl-L-aspartic acid and a L-glutamic acid. It is a conjugate acid of an Ac-Asp-Glu(3-).,(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]pentanedioic acid
+C(C(=O)O)N=C(N)NP(=O)(O)O,"The molecule is a guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety. It is a phosphoramide and a member of guanidinoacetic acids. It is a conjugate acid of a phosphonatoguanidiniumylacetate(2-).
+The molecule is a natural product found in Apis cerana with data available.",2-[[amino-(phosphonoamino)methylidene]amino]acetic acid
+CC(=O)[C@]12C[C@@H](CC[C@]1(CC[C@@H]2O)C)C(=C)C(=O)O,"The molecule is an organic hydroxy compound.
+The molecule is a natural product found in Chiliadenus montanus and Dittrichia viscosa with data available.","2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid"
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C,"The molecule is a penicillin. It has a role as an antibacterial drug.
+A cyclohexylamido analog of penicillanic acid.
+The molecule is a semi-synthetic beta-lactam aminocyclohexylpenicillin antibiotic. Cyclacillin is bactericidal and binds to specific penicillin-binding proteins, thereby inhibiting transpeptidation during peptidoglycan synthesis. This leads to an interruption of the bacterial cell wall, causing instability of bacterial cell wall and results in cell lysis. Cyclacillin is beta-lactamase susceptible.
+A cyclohexylamido analog of PENICILLANIC ACID.","(2S,5R,6R)-6-[(1-aminocyclohexanecarbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
+COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC,"The molecule is a berberine alkaloid and an organic heterotetracyclic compound. It has a role as a plant metabolite.
+The molecule is a natural product found in Coptis chinensis var. brevisepala, Thalictrum petaloideum, and other organisms with data available.","2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium"
+CC1=CC(=C2C3=C1OCC(C3OC4=C(C2=O)C(=C(C=C4)CC=C(C)C)O)C(C)(C)O)O,"The molecule is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyl group at position 9. Isolated from Aspergillus, it exhibits inhibitory activity against hepatitis C protease. It has a role as a hepatitis C protease inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol, a cyclic ether and a tertiary alcohol.
+The molecule is a natural product found in Aspergillus rugulosus with data available.","7,11-dihydroxy-17-(2-hydroxypropan-2-yl)-13-methyl-6-(3-methylbut-2-enyl)-2,15-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10,12,14(18)-hexaen-9-one"
+C([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O,"The molecule is an arabinono-1,4-lactone. It is functionally related to a L-arabinonic acid. It is an enantiomer of a D-arabinono-1,4-lactone.","(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one"
+C([C@H](CO)O)C(=O)C(=O)O,"The molecule is a ketoaldonic acid, a 2-oxo monocarboxylic acid and a pentonic acid. It is functionally related to a L-arabinonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-arabinonate. It is an enantiomer of a 2-dehydro-3-deoxy-D-arabinonic acid.","(4R)-4,5-dihydroxy-2-oxopentanoic acid"
+C(C[C@@H](C(=O)O)N)C=O,"The molecule is a glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a L-glutamic 5-semialdehyde zwitterion.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",(2S)-2-amino-5-oxopentanoic acid
+C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C,"The molecule is a 3beta-hydroxy-Delta(5)-steroid that is dehydroepiandrosterone carrying an additional oxo group at position 7. It has a role as a human blood serum metabolite, a nutraceutical and a prohormone. It is a 17-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, an androstanoid and a 7-oxo steroid. It is functionally related to a dehydroepiandrosterone.","(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione"
+C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O,"The molecule is a member of the class of pyridone that is a dimeric blue pigment biosynthesised from L-glutamine. It has a role as a bacterial metabolite and a biological pigment. It is a pyridone, a ring assembly, a dicarboximide and an enamine. It is functionally related to a L-glutamine.
+The molecule is a natural product found in Streptomyces lavendulae and Vogesella indigofera with data available.","3-(5-amino-2-hydroxy-6-oxo-1H-pyridin-3-yl)-5-iminopyridine-2,6-dione"
+CC(C)C(CC(=O)O)N,The molecule is a beta-amino acid that is pentanoic acid substituted at positions 3 and 4 by amino and methyl groups respectively. It has a role as a human metabolite.,3-amino-4-methylpentanoic acid
+CCCCCCCCCCCCCCCCCCCCC(C(=O)O)O,"The molecule is a long-chain fatty acid that is behenic (docosanoic) acid substituted at position 2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is functionally related to a docosanoic acid. It is a conjugate acid of a 2-hydroxybehenate.
+The molecule is a natural product found in Myrmekioderma rea, Amphimedon compressa, and other organisms with data available.",2-hydroxydocosanoic acid
+C([C@@H](C(=O)O)N)SCC(=O)O,"The molecule is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group has been replaced by a carboxymethyl group. It has a role as a mucolytic. It is a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a S-carboxylatomethyl-L-cysteine(1-).
+The molecule is a mucolytic drug that alleviates respiratory symptoms and infections by reducing the viscosity of mucus, allowing it to be expelled.  Several licenses for this drug were withdrawn following serious and fatal paradoxical effects after carbocisteine therapy in children; respiratory dress, dyspnea, and cough aggravation were reported by physicians in France and Italy.  Carbocisteine is currently not FDA or Health Canada approved, but is approved for use in Asia, Europe, and South America.",(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid
+C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O,"The molecule is a derivative of uridine, bearing an additional carboxymethylaminomethyl substituent at position 5 on the uracil ring. It is a glycine derivative and a member of uridines.","2-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylamino]acetic acid"
+C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N,"The molecule is a dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid. It is a dicarboxylic acid, a dipeptide, a substituted aniline and a N-acyl-L-alpha-amino acid. It is a conjugate acid of a N-(4-aminobenzoyl)-L-glutamate.",(2S)-2-[(4-aminobenzoyl)amino]pentanedioic acid
+C1CN(CCN(C1)CCO)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,"The molecule is a phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug and an anxiolytic drug. It is a member of phenothiazines, an organofluorine compound and a diazepine.","2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]-1,4-diazepan-1-yl]ethanol"
+CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC,"The molecule is an oxoaporphine alkaloid. It has a role as a metabolite.
+The molecule is an alkaloid found in the plant Nandina domestica as well as some Corydalis species. It is an antagonist at both the alpha-1 adrenergic receptor and the 5-HT2A serotonin receptor, and blocks both the behavioural and physiological effects of MDMA in animals.","(12S)-18,19-dimethoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene"
+C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,"The molecule is a ribonucleoside analog which induces mutations in RNA virions. N4-hydroxycytidine was first described in the literature in 1980 as a potent mutagen of bacteria and phage. It has shown antiviral activity against Venezuelan equine encephalitis virus, and the human coronavirus HCoV-NL63 in vitro. N4-hydroxycytodine has been shown to inhibit SARS-CoV-2 as well as other human and bat coronaviruses in mice and human airway epithelial cells. It is orally bioavailable in mice and distributes into tissue before becoming the active 5’-triphosphate form, which is incorporated into the genome of new virions, resulting in the accumulation of inactivating mutations. In non-human primates, N4-hydroxycytidine was poorly orally bioavailable. A [remdesivir] resistant mutant mouse hepatitis virus has also been shown to have increased sensitivity to N4-hydroxycytidine. The prodrug of N4-hydroxycytidine, [EIDD-2801], is also being investigated for its broad spectrum activity against the coronavirus family of viruses.","1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one"
+CS(=O)(=O)O.C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4,"The molecule is used in the treatment of parkinson disease, particularly for alleviation of tremor. It has also been used for circulatory disorders and in other applications as a D2 agonist.","2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;methanesulfonic acid"
+CCC1=CC=C(S1)C(=O)C2=CC=CC=C2,The molecule is a thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group. It has a role as an epitope and a photosensitizing agent. It is a member of thiophenes and an aromatic ketone.,(5-ethylthiophen-2-yl)-phenylmethanone
+CC1=C(C(CC(=O)C1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(=O)CC2(C)C)C)\C)\C)/C)/C,"The molecule is a carotenone that consists of beta,beta-carotene bearing four oxo substituents at positions 2, 2', 4 and 4'. It derives from a hydride of a beta-carotene.
+The molecule is a natural product found in Scenedesmus quadricauda, Nannochloropsis oculata, and other organisms with data available.","3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3,4-dioxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-ene-1,2-dione"
+CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N,"Amorphous solid or tan powder. (NTP, 1992)
+The molecule is an ortho ester and a hygromycin. It has a role as an anthelminthic drug. It is a conjugate base of a hygromycin B(3+).","(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol"
+C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)Cl)Cl,"The molecule is a 21-hydroxy steroid.
+The molecule is a topical corticosteroid. It is marketed under the brand names Cutanit and Topicon.","(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one"
+C1C[C@H]2CN3C(=NN=C3[C@H]2C1)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F,The molecule is a serotonin antagonist and reuptake inhibitor used for the treatment of major depressive disorder. It is a piperazinyl-triazole derivative.,"(1S,8R)-5-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4,6-triazatricyclo[6.3.0.02,6]undeca-2,4-diene"
+CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C,"The molecule is an acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria and for management of fluorouracil toxicity. It has a role as a prodrug, a neuroprotective agent and an orphan drug. It is a member of uridines and an acetate ester.
+The molecule is an orally active prodrug of the naturally occurring nucleoside uridine. It is used for the treatment of hereditary orotic aciduria (Xuriden), or for the emergency treatment of fluorouracil or capecitabine overdose or toxicity (Vistogard).  It is provided in the prodrug form as uridine triacetate as this form delivers 4- to 6-fold more uridine into the systemic circulation compared to equimolar doses of uridine itself.   When used for the treatment or prevention of toxicity associated with fluorouracil and other antimetabolites, uridine triacetate is utilized for its ability to compete with 5-fluorouracil (5-FU) metabolites for incorporation into the genetic material of non-cancerous cells. It reduces toxicity and cell-death associated with two cytotoxic intermediates: 5-fluoro-2'-deoxyuridine-5'-monophosphate (FdUMP) and 5-fluorouridine triphosphate (FUTP). Normally, FdUMP inhibits thymidylate synthase required for thymidine synthesis and DNA replication and repair while FUTP incorporates into RNA resulting in defective strands. As a result, these metabolites are associated with various unpleasant side effects such as neutropenia, mucositis, diarrhea, and hand–foot syndrome. Like many other neoplastic agents, these side effects limit the doses of 5-FU that can be administered, which also affects the efficacy for treatment. By pre-administering with uridine (as the prodrug uridine triacetate), higher doses of 5-FU can be given allowing for improved efficacy and a reduction in toxic side effects. It can also be used as a rescue therapy if severe side effects present within 96 hours after initiation of therapy.   Uridine triacetate is also used for the treatment of hereditary orotic aciduria, also known as uridine monophosphate synthase deficiency. This rare congenital autosomal recessive disorder of pyrimidine metabolism is caused by a defect in uridine monophosphate synthase (UMPS), a bifunctional enzyme that catalyzes the final two steps of the de novo pyrimidine biosynthetic pathway. As a result of UMPS deficiency, patients experience a  systemic deficiency of pyrimidine nucleotides, accounting for most symptoms of the disease. Additionally, orotic acid from the de novo pyrimidine pathway that cannot be converted to UMP is excreted in the urine, accounting for the common name of the disorder, orotic aciduria. Furthermore, orotic acid crystals in the urine can cause episodes of obstructive uropathy. When administered as the prodrug uridine triacetate, uridine can be used by essentially all cells to make uridine nucleotides, which compensates for the genetic deficiency in synthesis in patients with hereditary orotic aciduria. When intracellular uridine nucleotides are restored into the normal range, overproduction of orotic acid is reduced by feedback inhibition, so that urinary excretion of orotic acid is also reduced.
+The molecule is a synthetic uridine pro-drug that is converted to uridine in vivo. Uridine, a pyrimidine nucleotide, has been used in a variety of diseases including depressive disorders and inherited myopathies. (NCI04)","[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate"
+C1=CC=C2C(=C1)C(=CN2)C(=O)CO,"The molecule is a member of indoles.
+The molecule is a natural product found in Wallemia sebi, Streptomyces, and other organisms with data available.",2-hydroxy-1-(1H-indol-3-yl)ethanone
+CCC(CO)C(=O)[O-],The molecule is a hydroxy fatty acid anion that is the conjugate base of 2-(hydroxymethyl)butanoic acid. It has a role as a human metabolite. It is a conjugate base of a 2-ethylhydracrylic acid.,2-(hydroxymethyl)butanoate
+CCCCCC(C)CCCC(C)CC(C)CC(C)C,"The molecule is a branched alkane that is pentadecane carrying four methyl groups at at positions 2, 4, 6 and 10.","2,4,6,10-tetramethylpentadecane"
+C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O.[Zn],"The molecule is a nutritional supplement containing the zinc salt form of gluconic acid for the purpose of providing zinc. As an essential trace element, zinc is of key importance in many biological processes, acts as an antioxidant and strengthens the immune system. Although the mechanism of action is not completely known, zinc supplementation may be used to increase immunity against viruses or may interfere with the replication of certain viruses, such as the human papillomavirus (HPV).",unknown
+CSCCCCCN=C=S,"The molecule is an isothiocyanate.
+The molecule is a natural product found in Erysimum odoratum, Aurinia sinuata, and other organisms with data available.",1-isothiocyanato-5-methylsulfanylpentane
+C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O)N,The molecule is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has a role as an antimicrobial agent. It is functionally related to a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxyneamine(3+).,"(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4,5-triol"
+CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5,"C.i. acid green 3 appears as a dull dark green powder. Used as a dye for silk or wool and biological stains.
+The molecule is an iminium ion that is the free acid form of Guinee green B. It is a conjugate acid of a Guinee green B(1-).","ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium"
+CC1=NCCC2=CC(=C(C=C12)O)O,"The molecule is a member of isoquinolines.
+The molecule is a natural product found in Portulaca oleracea with data available.","1-methyl-3,4-dihydroisoquinoline-6,7-diol"
+C[C@H](CO)C(=O)[O-],The molecule is the anion formed by loss of a proton from the carboxy group of (R)-3-hydroxyisobutyric acid; major microspecies at pH 7.3. It is a conjugate base of a (2R)-3-HYDROXY-2-METHYLPROPANOIC ACID. It is an enantiomer of a (S)-3-hydroxyisobutyrate.,(2R)-3-hydroxy-2-methylpropanoate
+C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C,"The molecule is a bile acid anion that is the conjugate base of 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of chenodeoxycholate. It is the major microspecies at pH 7.3. It is a conjugate base of a 3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid.","(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate"
+C[C@H](CCC(C(C)C(=O)[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,"The molecule is the steroid acid anion formed by proton loss from the carboxy group of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid; major micro-species at pH 7.3. It is a conjugate base of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.","(6R)-3-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate"
+CC(C)CCCC(C)CCC(=O)[O-],"The molecule is a branched-chain saturated fatty acid anion that is nonanoate with methyl branches at C-4 and C-8. Major species at pH 7.3. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 4,8-dimethylnonanoic acid.","4,8-dimethylnonanoate"
+CC(C)(C[C@@H](C(=O)O)N)O,The molecule is the L-enantiomer of 4-hydroxyleucine. It is a 4-hydroxyleucine and a L-leucine derivative. It is an enantiomer of a 4-hydroxy-D-leucine.,(2S)-2-amino-4-hydroxy-4-methylpentanoic acid
+COC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O,"The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4' and 6' and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of chalcones, a benzenetriol and a member of guaiacols. It is functionally related to a trans-chalcone.
+The molecule is a natural product found in Cunila with data available.","(E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one"
+C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C,"The molecule is a steroid sulfate oxoanion that is the conjugate base of 5alpha-dihydrotestosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 5alpha-dihydrotestosterone sulfate.","[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] sulfate"
+C(C=O)C(CO)C(=O)[O-],The molecule is the conjugate base of 2-(hydroxymethyl)-4-oxobutanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 4-oxo monocarboxylic acid anion. It is a conjugate base of a 2-(hydroxymethyl)-4-oxobutanoic acid.,2-(hydroxymethyl)-4-oxobutanoate
+CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)[O-])OO,The molecule is conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 13(S)-HPODE. It is an enantiomer of a 13(R)-HPODE(1-).,"(9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoate"
+CCCCCCCCCCCCCCC(C)C(=O)[O-],"The molecule is a 2-methyl fatty acid anion that is the conjugate base of 2-methylhexadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion, a fatty acid anion 17:0 and a long-chain fatty acid anion. It is a conjugate base of a 2-methylhexadecanoic acid.",2-methylhexadecanoate
+CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C,"The molecule is an amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist. It has a role as a retinoic acid receptor alpha/beta agonist and an antineoplastic agent. It is an amidobenzoic acid and a member of tetralins.","4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid"
+C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5,"The molecule is an antineoplastic agent.
+The molecule is an orally-available synthetic quinoline derivative with multidrug resistance modulating properties. Dofequidar binds to the drug-binding site of the transmembrane P-glycoprotein efflux pump and is preferentially transported from the cell, thereby blocking the efflux of other therapeutic agents.","1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone"
+CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O,"The molecule is a penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a flucloxacillin(1-).
+Antibiotic analog of [cloxacillin].
+The molecule is a narrow-spectrum, semisynthetic isoxazolyl penicillin with antibacterial activity. Floxacillin binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This interrupts bacterial cell wall synthesis and results in the weakening of the bacterial cell wall, eventually causing cell lysis.
+Antibiotic analog of CLOXACILLIN.","(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
+CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)OC)OC,"The molecule is a member of isoquinolines and a bisbenzylisoquinoline alkaloid.
+The molecule is a natural product found in Thalictrum foliolosum, Hernandia ovigera, and other organisms with data available.
+The molecule is a natural aporphine benzylisoquinoline vinca alkaloid with antineoplastic activity. Thalicarpine binds to and inhibits p-glycoprotein, the multidrug resistance efflux pump. Thalicarpine also induces single-strand breaks in DNA and arrests cancer cells at the G2/M and G1 phase of the cell cycle. (NCI04)","(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline"
+C1=C(N(C(=C1)C=O)CCCCCC(=O)O)CO,The molecule is a pyrrole formed via Maillard reaction of epsilon-aminocaproic acid with glucose. It is a carboxylic acid and a N-substituted pyrraline.,6-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]hexanoic acid
+C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O,"The molecule is a pentacyclic triterpenoid that is oleanolic acid substituted by hydroxy groups at positions 2, 6 and 23. It has a role as an antifungal agent and a metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It is functionally related to an oleanolic acid. It derives from a hydride of an oleanane.
+The molecule is a natural product found in Gambeya boukokoensis, Cunila, and Sideroxylon foetidissimum with data available.","(4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid"
+COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O,"The molecule is a trihydroxyflavone that is 5,6,3'-trihydroxyflavone further substituted by methoxy groups at positions 7, 8 and 4'. Isolated from Crinum latifolium, it exhibits inhibitory effect on the tube-like formation of human umbilical vein endothelial cells (HUVECs). It has a role as a metabolite. It is a trimethoxyflavone and a trihydroxyflavone.
+The molecule is a natural product found in Crinum latifolium and Thymus vulgaris with data available.","5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7,8-dimethoxychromen-4-one"
+CC(C)[NH2+]CC(C1=CC=C(C=C1)NS(=O)(=O)C)O,The molecule is an ammonium ion resulting from the protonation of the nitrogen of the secondary amino group of sotalol. It is a conjugate acid of a sotalol.,[2-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]-propan-2-ylazanium
+C[C@H]1C[C@@H](C[C@]([C@H]([C@H]2[C@H]([C@@H](C1=O)OC(=O)C(C)C)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O)O,"The molecule is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.","[(3aR,4S,6S,8S,10S,11S,11aR)-8,10-dihydroxy-6,10-dimethyl-3-methylidene-11-(2-methylpropanoyloxy)-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate"
+CCCCCCCCC(C(=O)[O-])O,"The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxydecanoic acid.",2-hydroxydecanoate
+CC(C)[C@@H]1CC[C@@]2(CCCC(=C)[C@@H]2[C@H]1O)C,"The molecule is a eudesmane sesquiterpenoid that is 4a-methyl-8-methylidene-decahydronaphthalene carrying additional hydroxy and isopropyl substituents at positions 1 and 2 respectively (the 1S,2S,4aS,8aS-diastereomer). It is a eudesmane sesquiterpenoid, a secondary alcohol and a homoallylic alcohol.
+The molecule is a natural product found in Iris germanica and Baccharis dracunculifolia with data available.","(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol"
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC=C,"The molecule is an alkapentaene that is henicos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite and a lipoxygenase inhibitor.
+The molecule is a natural product found in Lobophora monticola, Lobophora rosacea, and other organisms with data available.","(6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaene"
+CO[C@@H]1C[C@@]23C(=CC(=O)N2CCC4=CC5=C(C=C34)OCO5)C=C1,"The molecule is an alkaloid.
+The molecule is a natural product found in Erythrina velutina, Erythrina brucei, and other organisms with data available.","(1S,19R)-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-14-one"
+CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25,"The molecule is a pyrroloindole.
+The molecule is a natural product found in Penicillium piscarium, Penicillium farinosum, and other organisms with data available.","(1S,4E,7S,9R)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione"
+CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC,"The molecule is a member of pyrrolidines.
+The molecule is a natural product found in Bergeranthus scapiger, Oscularia deltoides, and other organisms with data available.","(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one"
+C[NH2+]CCCC[NH3+],The molecule is dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methylputrescine.,4-azaniumylbutyl(methyl)azanium
+CCC(C)CCCCCCC(=O)O,"The molecule is a medium-chain fatty acid.
+The molecule is a natural product found in Streptomyces tendae with data available.",8-methyldecanoic acid
+CCCN(CCC)CCC1=CNC2=C1C(=CC=C2)O,The molecule is the 4-hydroxyl analog of dipropyltryptamine (DPT). Dipropyl-4-hydroxytryptamine was first synthesized by Alexander Shulgin. This agent and its properties haven't been fully elucidated.,3-[2-(dipropylamino)ethyl]-1H-indol-4-ol
+[H-].[H-].[H-].[H-].[Zr+4],Zirconium hydride appears as a grayish black solid. No reaction with water under normal conditions. Easily ignited and burns with an intense flame. Water will increase the intensity of the fire.,hydride;zirconium(4+)
+CCC(C(=O)[O-])N,The molecule is an alpha-amino-acid anion that is the conjugate base of alpha-aminobutyric acid. It has a role as a human metabolite. It is a conjugate base of an alpha-aminobutyric acid.,2-aminobutanoate
+CN(C)CCNC1=C2C3=C(C=C1)N(N=C3C4=C(C2=O)C=CN=C4)CCNCCO,"The molecule is a 9-aza-anthrapyrazole antineoplastic antibiotic. Topixantrone intercalates into DNA and interacts with topoisomerase II, thereby inhibiting DNA replication and repair as well as RNA and protein synthesis. Compared to other DNA intercalators, this agent shows minimal cardiotoxicity.","10-[2-(dimethylamino)ethylamino]-14-[2-(2-hydroxyethylamino)ethyl]-4,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one"
+C1CCCN(CC1)NC(=O)NS(=O)(=O)C2=CC3=C(CCC3)C=C2,"The molecule is a second-generation, sulfonamide urea derivative with antihyperglycemic activity. Glidazamide's hypoglycemic effect is inferior to that of glicaramide.","1-(azepan-1-yl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)urea"
+C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3,"The molecule is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines.
+The molecule is a 1st generation antihistamine with anticholinergic activity. It is used to relieve nasal congestion. It is also formulated as eye drops with naphazoline to relieve allergic conjunctivitis.
+The molecule is an ethylenediamine derivative with histamine H1 antagonistic and sedative properties. Antazoline antagonizes histamine H1 receptor and prevents the typical allergic symptoms caused by histamine activities on capillaries, skin, mucous membranes, and gastrointestinal and bronchial smooth muscles. These histamine activities include vasodilation, bronchoconstriction, increased vascular permeability, pain, itching, and spasmodic contractions of gastrointestinal smooth muscles. Antazoline is used to provide symptomatic relieve of allergic symptoms.
+An antagonist of histamine H1 receptors.","N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline"
+CCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O,The molecule is an N-acylserotonin obtained by formal condensation of the carboxy group of butyric acid with the primary amino group of serotonin. It is functionally related to a butyric acid.,N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]butanamide
+C1=C(C(=C(C(=C1Cl)Cl)[O-])Cl)Cl,"The molecule is a phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function. It is a conjugate base of a 2,3,5,6-tetrachlorophenol.","2,3,5,6-tetrachlorophenolate"
+C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4,"The molecule is a potent and specific epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor (TKI) Icotinib was approved in China by the SFDA in June, 2011 and in January 2014, Beta Pharma, Inc. was given a “May Proceed” from the US FDA to conduct a Phase I study for the evaluation of icotinib as a treatment of EGFR+ Non-Small Cell Lung Cancer (NSCLC).","N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine"
+CCCCCCCC(=O)CC(=O)[O-],"The molecule is a 3-oxo monocarboxylic acid anion that is the conjugate base of 3-oxodecanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-oxodecanoic acid.",3-oxodecanoate
+C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[Fe+3],The molecule is a hydrate that is the monohydrate form of iron(III) citrate. It is an iron-based phosphate binder approved for hyperphosphataemia in patients with chronic kidney disease. It contains an iron(III) citrate.,"2-hydroxypropane-1,2,3-tricarboxylate;iron(3+);hydrate"
+CC1CCC(C1C=O)C(C)C=O,The molecule is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5. It is a dialdehyde and an iridoid monoterpenoid.,2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carbaldehyde
+C[Si](C)(C)O[C@@H]1CSSC[C@@H]1O[Si](C)(C)C,"The molecule is a member of the class of dithianes that is 1,2-dithiane substituted at positions 4 and 5 by trimethylsilyloxy groups. It is a member of dithianes, an organic disulfide and a silyl ether. It derives from a hydride of a 1,2-dithiane.","trimethyl-[(4S,5R)-5-trimethylsilyloxydithian-4-yl]oxysilane"
+C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,"The molecule is a cholestanoid that is cholest-4-en-26-oic acid which is substituted at position 3 by an oxo group. It is a 3-oxo-Delta(4) steroid, a member of dafachronic acids and a C27-steroid. It is a conjugate acid of a Delta(4)-dafachronate.","(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid"
+C[As](=O)(C)[O-].C[As](=O)(C)[O-].C[As](=O)(C)[O-].[Fe+3],"The molecule is a chemical compound of iron and arsenic. Arsenic is a chemical element that has the symbol As and atomic number 33. It is a poisonous metalloid that has many allotropic forms: yellow (molecular non-metallic) and several black and grey forms (metalloids) are a few that are seen. Three metalloidal forms of arsenic with different crystal structures are found free in nature (the minerals arsenopyrite and the much rarer arsenolamprite and pararsenolamprite), but it is more commonly found as a compound with other elements.  (T3)",dimethylarsinate;iron(3+)
+C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mn+3],"The molecule is a chemical compound of manganese. Manganese is a naturally occurring metal with the symbol Mn and the atomic number 25. It does not occur naturally in its pure form, but is found in many types of rocks in combination with other substances such as oxygen, sulfur, or chlorine. Manganese occurs naturally in most foods and small amounts are needed to stay healthy, as manganese ions act as cofactors for a number of enzymes. (L228, L229)","2-hydroxypropane-1,2,3-tricarboxylate;manganese(3+)"
+CCCCCCCCCCCCC(C(=O)[O-])O,"The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 14:0. It is functionally related to a tetradecanoate. It is a conjugate base of a 2-hydroxymyristic acid.",2-hydroxytetradecanoate
+C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C,The molecule is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a formyl group. It has a role as a human metabolite. It is a 3beta-sterol and a 4alpha-formyl steroid. It is functionally related to a zymosterol. It derives from a hydride of a lanostane.,"(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde"
+CCCCCC(=O)OC[C@H](COP(=O)(O)O)O,The molecule is a 1-O-acyl-sn-glycero-3-phosphate in which the acyl group is specified as caproyl (hexanoyl). It is a 1-acyl-sn-glycerol 3-phosphate and a hexanoate ester. It is a conjugate acid of a 1-caproyl-sn-glycero-3-phosphate(2-).,[(2R)-2-hydroxy-3-phosphonooxypropyl] hexanoate
+C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)O)C(CCO)CO)O)O)O,"The molecule is a polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group. It has a role as an Aspergillus metabolite. It is a polyphenol and a tetrahydroxyanthraquinone.","2-(1,4-dihydroxybutan-2-yl)-1,3,6,8-tetrahydroxyanthracene-9,10-dione"
+C1=CC=C(C=C1)C(=O)NCC2=C(C(=CC(=C2Cl)Cl)Cl)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-],"The molecule is a member of the class of benzamides obtained by the formal condensation of 2-(aminomethyl)-3,4,6-trichlorophenol and benzoic acid. The carboxamide is further esterified at the phenolic hydroxy group by 4-nitrobenzoic acid. It is a C-nitro compound, a benzoate ester, a member of benzamides and a trichlorobenzene. It is functionally related to a 4-nitrobenzoic acid, a 2-(aminomethyl)-3,4,6-trichlorophenol and a benzoic acid.","[2-(benzamidomethyl)-3,4,6-trichlorophenyl] 4-nitrobenzoate"
+OP=O,The molecule is a phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphinic acid.,phosphenous acid
+CC[C@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,"The molecule is a ketolide, a novel form of macrolide antibiotic that is recommended for treatment of community acquired pneumonia. Telithromycin was approved for use in the United States in 2004 and subsequently linked to several cases of severe drug induced liver injury.","(1S,2S,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone"
+C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O,"The molecule is a member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. It has a role as a histological dye, an insulin-like growth factor receptor 1 antagonist and a fluorochrome. It is a monohydroxybenzoic acid, a member of quinomethanes and a tricarboxylic acid. It is a conjugate acid of an aurintricarboxylate.
+The molecule is a reagent for the colorimetric estimation of aluminum in water, foods, and tissues.","5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid"
+[Be+2].[O-][Si]([O-])([O-])[O-].[Zn+2],"The molecule is a chemical compound of zinc, beryllium, and silicon. Zinc is a metallic element with the atomic number 30. It is found in nature most often as the mineral sphalerite. Though excess zinc in harmful, in smaller amounts it is an essential element for life, as it is a cofactor for over 300 enzymes and is found in just as many transcription factors. Beryllium is a lightweight alkaline earth metal with the atomic number 4. It is a relatively rare element found naturally only combined with other elements in minerals. (L24, L48, L49)",beryllium;zinc;silicate
+C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.OS(=O)(=O)O,"Strychnine sulfate appears as colorless, odorless, very bitter crystals or white crystalline powder. Has been used as a tonic and stimulant in veterinary medicine. Registered as a rodenticide in the U.S. (EPA, 1998)","(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one;sulfuric acid"
+CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O,The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of 2'-deoxyuridine 5'-triphosphate and ethanol. It is functionally related to a dUTP and an ethanol.,"[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [ethoxy(hydroxy)phosphoryl] hydrogen phosphate"
+C1CC[NH+]=CC1,The molecule is an iminium ion obtained by protonation of the imino group of 1-piperideine; major microspecies at pH 7.3. It is a conjugate acid of a 1-piperideine.,"2,3,4,5-tetrahydropyridin-1-ium"
+C(=CC(=C(C(=O)O)N)C(=O)O)C=O,"The molecule is a natural product found in Homo sapiens with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid
+C[C@@]12CC[C@H]3C(=C1CC(=O)O[C@H]2C4=COC=C4)C[C@H]5[C@H](C([C@@H]([C@@]3(C5=O)C)CC(=O)OC)(C)C)O,"The molecule is a limonoid. It has a role as a metabolite.
+The molecule is a natural product found in Cedrela odorata, Ekebergia capensis, and other organisms with data available.","methyl 2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate"
+C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C,"The molecule is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle, an epoxide and a secondary alpha-hydroxy ketone.","(1R,5S,7E,9S,11E,13R,14S,16R,17S,18R,19S)-5-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,6,21-trione"
+CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)C,"The molecule is a withanolide that is the 17alpha-hydroxy derivative of withanolide D. Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 20-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 17alpha-hydroxy steroid and an epoxy steroid. It is functionally related to a withanolide D.","(1S,2R,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one"
+C(CC(=O)O)[C@H](C(=O)O)N,"The molecule is an optically active form of glutamic acid having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-alpha-amino acid and a glutamic acid. It is a conjugate acid of a D-glutamate(1-). It is an enantiomer of a L-glutamic acid.
+The molecule is the most common excitatory neurotransmitter in the central nervous system.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is the most common excitatory neurotransmitter in the CENTRAL NERVOUS SYSTEM.",(2R)-2-aminopentanedioic acid
+CC(=O)[C@H]([C@@H](COP(=O)([O-])[O-])O)O,The molecule is dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1-deoxy-D-xylulose 5-phosphate.,"[(2R,3S)-2,3-dihydroxy-4-oxopentyl] phosphate"
+C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)([O-])[O-])N,The molecule is an organophosphate oxoanion obtained by removal of two protons from the phosphate group of adenosine 2'-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and a ribonucleoside 2'-monophosphate(2-). It is a conjugate base of an adenosine 2'-phosphate.,"[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] phosphate"
+O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3],"The molecule is a dark brown or yellow chemical agent with acidic properties. It is produced by the reaction of sulfuric acid and an oxidizing agent. It is used in different fields such as dermatology, dentistry and it is thought to present hemostatic properties by interacting chemically with blood proteins. By the FDA, ferric sulfate is a direct food substance affirmed in the GRAS category (Generally Recognized As Safe).",iron(3+);trisulfate;pentahydrate
+COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC,"The molecule is a monocarboxylic acid anion that is the conjugate base of bispyribac, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is a conjugate base of a bispyribac.","2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate"
+COC1=C2C=CC(=O)OC2=CC3=C1C=CO3,"Grayish-white microcrystalline powder or yellow fluffy solid. (NTP, 1992)
+The molecule is a 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. It has a role as a hepatoprotective agent and a plant metabolite. It is a member of psoralens, a 5-methoxyfurocoumarin and an organic heterotricyclic compound. It is functionally related to a psoralen.
+The molecule is under investigation in clinical trial NCT00533195 (Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis).
+The molecule is a natural product found in Ficus auriculata, Ficus virens, and other organisms with data available.
+The molecule is used in PUVA THERAPY for the treatment of PSORIASIS.","4-methoxyfuro[3,2-g]chromen-7-one"
+C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5,"The molecule is a complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension. It has a role as a vasodilator agent, an antihypertensive agent, an anaesthesia adjuvant and a nicotinic antagonist.
+A nicotinic antagonist that has been used as a ganglionic blocker in hypertension, as an adjunct to anesthesia, and to induce hypotension during surgery.
+A nicotinic antagonist that has been used as a ganglionic blocker in hypertension, as an adjunct to anesthesia, and to induce hypotension during surgery.","3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one"
+C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43,"The molecule is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has a role as an aryl hydrocarbon receptor agonist. It is an extended flavonoid, an organic heterotricyclic compound and a naphtho-gamma-pyrone.
+The molecule is a potent agonist of the aryl hydrocarbon receptor and induces cytochromes P450 (CYPs) and uridine 5'-diphospho-glucuronosyltransferases (UGTs). It may be a chemopreventive agent.
+The molecule is a polycyclic aromatic hydrocarbon that consists of a flavone group attached to a benzene ring. Beta-naphthoflavone is an inducer of the hepatic cytochrome p450 CYP1A1 and CYP1A2.
+A polyaromatic hydrocarbon inducer of P4501A1 and P4501A2 cytochromes. (Proc Soc Exp Biol Med 1994 Dec:207(3):302-308)",3-phenylbenzo[f]chromen-1-one
+COC(=O)/C(=C/C(=O)[O-])/CC(=O)[O-],"The molecule is dianion of (2E)-3-(methoxycarbonyl)pent-2-enedioic acid arising from deprotonation of both carboxylic acid functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2E)-3-(methoxycarbonyl)pent-2-enedioic acid.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",(E)-3-methoxycarbonylpent-2-enedioate
+COC1=C(C=CC(=C1)C(C(=O)[O-])O)O,The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of vanillylmandelic acid. It has a role as a human metabolite. It is functionally related to a mandelate. It is a conjugate base of a vanillylmandelic acid.,2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
+CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O.[Na+],"The molecule is the sodium salt of cloxaclliin, a semisynthetic beta-lactamase resistant penicillin antibiotic with antibacterial activity. Cloxacillin binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall, thereby preventing the cross-linkage of peptidoglycans, which are critical components of the bacterial cell wall. This leads to an interruption of the bacterial cell wall and causes bacterial cell lysis.","sodium;(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
+C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC=O,"The molecule is a bornane monoterpenoid that is isoborneol in which the hydroxy hydrogen has been replaced by a formyl group. It has a role as a plant metabolite. It is a bornane monoterpenoid, a bridged compound and a formate ester. It is functionally related to a borneol.
+The molecule is a natural product found in Mosla chinensis with data available.","[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] formate"
+C1COCCN1CCOC2=CC=C(C=C2)C3=CN=C(C=C3)CC(=O)NCC4=CC=CC=C4,"The molecule is a dual inhibitor of Src Kinase and tubulin. On December 14, 2020, tirbanibulin was approved by the FDA for the topical treatment of actinic keratosis on the face or scalp. It is marketed under the brand name Klisyri. Actinic keratosis is a chronic condition characterized by lesions, which can potentially transform into invasive squamous cell carcinoma with a risk of 1% over 10 years. Tirbanibulin blocks the molecular pathways that promote the proliferation, survival, and metastasis of malignant cells. Tirbanibulin exhibits antitumour effects in vitro and in vivo and has been investigated for its antitumor efficacy in the management of various cancers, such as prostate cancer and breast cancer.",N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]acetamide
+CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C,"The molecule is a member of the class of quinolines that is the amide obtained by formal condensation of the carboxy group of 3-[(methanesulfonyl)amino]-2-phenylquinoline-4-carboxylic acid with the amino group of (1S)-1-phenylpropan-1-amine. A neurokinin-3 receptor antagonist that has been trialled as a potential drug for treatment of schizophrenia and menopausal symptoms. It has a role as a neurokinin-3 receptor antagonist and an antipsychotic agent. It is a member of quinolines, a secondary carboxamide, a sulfonamide and an aromatic amide.
+Pavinetant has been used in trials studying the basic science and treatment of Safety and Schizophrenia.",3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
+COC(=O)CCCC(C(=C)C(=O)O)C(=O)OC,"The molecule is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 3-(methoxycarbonyl)propyl group and in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid and a methyl ester.
+The molecule is a natural product found in Aspergillus niger with data available.",7-methoxy-3-methoxycarbonyl-2-methylidene-7-oxoheptanoic acid
+CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CC[18F],"The molecule is a radioconjugate composed of a derivative of the multi-targeted kinase inhibitor dasatinib conjugated to the radioisotope fluorine F 18, with potential imaging activity during positron emission tomography (PET). Upon administration of fluorine F 18 dasatinib, dasatinib targets and binds to Bcr/Abl, SRC-family protein-tyrosine kinases, c-Kit and platelet-derived growth factor receptor (PDGFR). Upon binding, the fluorine F 18 moiety allows PET imaging of tumor cells and can be used as a tracer for the biodistribution of dasatinib.","N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-(18F)fluoranylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide"
+CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)[O-])O.[Na+],"The molecule is an organic sodium salt that is the sodium salt of mycophenolic acid. An immunosuppressant, it is widely used to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an immunosuppressive agent. It contains a mycophenolate.",sodium;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
+[O-]Cl.[Na+],"The molecule is an inorganic sodium salt in which hypochlorite is the counterion. It is used as a bleaching and disinfecting agent and is commonly found in household bleach. It has a role as a disinfectant and a bleaching agent. It contains a hypochlorite.
+Sodium hypochlorite appears as colorless or slightly yellow watery liquid with an odor of household bleach. Mixes with water. (USCG, 1999)
+The molecule is the sodium salt of hypochlorous acid. When dissolved in water it is commonly known as bleach or liquid bleach, and is frequently used as a disinfectant or a bleaching agent. Household bleach is, typically a solution containing 3-8% sodium hypochlorite and 0.01-0.05% sodium hydroxide. The sodium hydroxide is used to slow the decomposition of sodium hypochlorite into sodium chloride and sodium chlorate. In household form, sodium hypochlorite is used for removal of stains from laundry. It is particularly effective on cotton fiber, which stains easily but bleaches well.  Most sodium hyphchlorite is sold in aqueous solutions of varying concentrations.",sodium;hypochlorite
+CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-].[Na+],"The molecule is an organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo. It contains a menadione sulfonate. It is functionally related to a menadione.","sodium;2-methyl-1,4-dioxo-3H-naphthalene-2-sulfonate"
+C1=CC(=CC=C1N)[As](=O)(O)[O-].[Na+],"Sodium arsanilate appears as a white crystalline, odorless powder. Slightly denser than water. Contact may irritate skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
+The molecule is an organoarsonic acid salt and an organic sodium salt. It has a role as an antisyphilitic drug. It contains an arsanilate(1-).",sodium;(4-aminophenyl)-hydroxyarsinate
+CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)[O-].[Na+],"The molecule is an organic molecular entity.
+The molecule is the sodium salt form of ceftiofur, a semisynthetic, beta-lactamase-stable, broad-spectrum, third-generation cephalosporin with antibacterial activity. Ceftiofur binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.",unknown
+CCCCCC/C=C\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)[O-].[Na+],The molecule is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has a role as a metabolite and a matrix metalloproteinase inhibitor. It contains a callysponginol sulfate A(1-).,"sodium;[(Z,1R)-1-carboxytricos-16-en-2-ynyl] sulfate"
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)[O-])C.[Na+],"The molecule is an organic sodium salt. It contains a carindacillin(1-).
+The molecule is the sodium salt of indanyl carbenicillin, a broad-spectrum, semi-synthetic carboxypenicillin antibiotic with bactericidal activity. Carbenicillin acylates C-terminal domain of penicillin-sensitive transpeptidase, resulting in opening the lactam ring of the antibiotic. This inactivation prevents the formation of the cross-linkage of peptidoglycan strands, thereby inhibiting the third and last stage of bacterial cell wall synthesis. As a result, cell wall integrity is compromised and cell lysis may follow. This agent is used mainly for gram-negative infections, and has limited gram-positive coverage.","sodium;(2S,5R,6R)-6-[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
+C/C(=C\C=C\C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])O)C)C)\C)/C=C/C(C(C)(C)O)OC.[Na+],"The molecule is an organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate D(1-).","sodium;(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-hydroxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate"
+CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4=CC(=CC=C4)S(=O)(=O)[O-])O)CCC5=CC(=O)C=CC35C)O.[Na+],"The molecule is an old drug (prednisolone metasulphobenzoate, a steroid) with a new delivery system that releases the medication only in the colon. Releasing the drug directly into the colon reduces the potential for significant side effects often experienced with steroid drugs. Colal-Pred is being studied for use in ulcerative colitis.","sodium;3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]carbonylbenzenesulfonate"
+C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[OH-].[K+].[K+],"The molecule is a benzodiazepine with anxiolytic, sedative, hypnotic, and anticonvulsant properties. Clorazepate dipotassium exerts its effect by de-activating the nervous system through potentiation of the inhibitory effect of gamma-aminobutyric acid (GABA) on the GABA-A receptors by binding to a site that is distinct from the GABA binding site. Its inhibitory effect is caused by an increase in GABA-mediated chloride channel opening events, leading to hyperpolarization and synaptic inhibition.",unknown
+CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O,"The molecule is a member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is a member of (trifluoromethyl)benzenes, a monocarboxylic acid amide, a member of monofluorobenzenes, a nitrile, a sulfone and a tertiary alcohol.
+The molecule is an oral non-steroidal anti-androgen for prostate cancer. It is comprised of a racemic mixture that is a 50:50 composition of the (R)-bicalutamide and (S)-bicalutamide enantionmers. Bicalutamide binds to the androgen receptor.
+The molecule is an Androgen Receptor Inhibitor. The mechanism of action of bicalutamide is as an Androgen Receptor Antagonist.
+The molecule is a nonsteroidal antiandrogen similar in structure to flutamide that is used widely in the therapy of prostate cancer and has been linked to rare instances of liver injury.
+The molecule is a synthetic, nonsteroidal antiandrogen.  Bicalutamide competitively binds to cytosolic androgen receptors in target tissues, thereby inhibiting the receptor binding of androgens. This agent does not bind to most mutated forms of androgen receptors. (NCI04)
+The molecule is an oral non-steroidal anti-androgen for prostate cancer. It binds to the androgen receptor.",N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
+C[C@@H]1C/C=C/C=C/C=C/C=C/C(C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4C(C([C@@H](C(O4)C)O)N)O,"The molecule is a polyene amphoteric macrolide antibiotic with antifungal properties. Natamycin exerts its antifungal effects by binding to sterols in the fungal cell membrane thereby increasing membrane permeability. This leads to a leakage and loss of essential cellular constituents. Following ocular application, natamycin is retained in the conjunctival fornices and attains effective concentrations within the corneal stroma where it exerts its effect.","(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,24S,25R,26S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid"
+C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O,"The molecule is an O-acyl carbohydrate that is beta-D-glucose bearing a trans-4-coumaroyl substituent at position 6. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It is functionally related to a beta-D-glucose and a trans-4-coumaric acid.","[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate"
+[Xe],"Xenon appears as a colorless odorless gas. Noncombustible. Heavier than air. May asphyxiate by the displacement of air. Under prolonged exposure to fire or heat containers may rupture violently and rocket.
+The molecule is a monoatomic xenon.
+The molecule is a colorless, heavy, odorless noble gas element with atomic symbol Xe, atomic number 54, and atomic weight 131.3.
+The molecule is found in the earth's atmosphere and has been used as an anesthetic.",xenon
+[Zn],"Zinc ashes appears as a grayish colored powder. May produce toxic zinc oxide fumes when heated to very high temperatures or when burned. Insoluble in water. Used in paints, bleaches and to make other chemicals.
+Zinc dust appears as a grayish powder. Insoluble in water. May produce toxic zinc oxide fumes when heated to very high temperatures or when burned. Used in paints, bleaches and to make other chemicals.
+The molecule is one of the most common elements in the earth's crust. It is found in air, soil, and water, and is present in all foods. Pure zinc is a bluish-white shiny metal. Zinc has many commercial uses as coatings to prevent rust, in dry cell batteries, and mixed with other metals to make alloys like brass, and bronze. A zinc and copper alloy is used to make pennies in the United States. Zinc combines with other elements to form zinc compounds. Common zinc compounds found at hazardous waste sites include zinc chloride, zinc oxide, zinc sulfate, and zinc sulfide. Zinc compounds are widely used in industry to make paint, rubber, dyes, wood preservatives, and ointments.
+The molecule is a necessary trace element in the diet, forming an essential part of many enzymes, and playing an important role in protein synthesis and in cell division. Zinc deficiency is associated with anemia, short stature, hypogonadism, impaired wound healing, and geophagia. It is identified by the symbol Zn.  A newer study suggests implies that an imbalance of zinc is associated with the neuronal damage associated with traumatic brain injury, stroke, and seizures.   Understanding the mechanisms that control brain zinc homeostasis is, therefore, imperative to the development of preventive and treatment regimens for these and other neurological disorders.  In addition to the above, recent review articles have already demonstrated the important role of zinc in the pathophysiology and treatment of affective disorders, plus discussed the potential value of zinc as a marker of these diseases.  Most recently, research has shown that polymorphism of the common polymorphism in zinc transporter SLC30A8/ZnT8 may increase susceptibility to type 2 diabetes provided novel insights into the role of zinc in diabetes.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is an essential mineral and heavy metal that is included in most over-the-counter multivitamin and mineral supplements, and is used therapeutically in higher doses because of its ability to block copper absorption as maintenance therapy of Wilson disease. Zinc has not been associated with worsening of serum enzyme elevations during therapy or with clinically apparent liver injury.
+The molecule is a natural product found in Phytelephas aequatorialis, Tedania charcoti, and other organisms with data available.
+The molecule is an element with atomic symbol Zn, atomic number 30, and atomic weight 65.39.
+The molecule is a mineral with formula of Ca9NaMg(PO4)7. The corresponding IMF (International Mineralogical Association) number is IMA1976 s.p.. The IMF symbol is Mer.
+The molecule is a mineral with formula of Zn. The IMF symbol is Zn.
+The molecule is a necessary trace element in the diet, forming an essential part of many enzymes, and playing an important role in protein synthesis and in cell division. Zinc deficiency is associated with anemia, short stature, hypogonadism, impaired wound healing, and geophagia. It is known by the symbol Zn.
+The molecule is a necessary trace element in the diet, forming an essential part of many enzymes, and playing an important role in protein synthesis and in cell division. Zinc deficiency is associated with ANEMIA, short stature, HYPOGONADISM, impaired WOUND HEALING, and geophagia. It is known by the symbol Zn.",zinc
+[AtH],"The molecule is an astatine molecular entity, a hydrogen halide and a mononuclear parent hydride. It is a conjugate acid of an astatide.",astatane
+[Fm],"The molecule is an actinoid atom and a f-block element atom.
+The molecule isotopes range from 244-254 and 256-258. Its valence can be +2 or +3. Like einsteinium, it was discovered in 1952 in the debris from a thermonuclear explosion.",fermium
+[Al](Cl)(Cl)Cl,"Aluminum chloride, anhydrous appears as a white to gray powder with a pungent odor. Corrosive to tissue and toxic by ingestion.
+The molecule is an aluminium coordination entity. It has a role as a Lewis acid.
+The molecule is a chemical compound with the chemical formula AlCl3. When contaminated with iron chloride, it often displays a yellow color compared to the white pure compound. It is used in various chemical applications as a Lewis base, with anhydrous aluminium trichloride being the most commonly used Lewis acid. It may also be found in over-the-counter as an antiperspirant or prescription products as an antihemorrhagic agent. In antiperspirant products, FDA approves the use of aluminum chloride as an active ingredient up to 15%, calculated on the hexahydrate form, in an aqueous solution nonaerosol dosage form.
+The molecule is a chloride of aluminum. It is probably the most commonly used Lewis acid and also one of the most powerful. It finds widespread application in the chemical industry as the classic catalyst for Friedel-Crafts reactions, both acylations and alkylations. It also finds use in polymerization and isomerization reactions of hydrocarbons. Aluminium chloride, often in the form of derivatives such as aluminium chlorohydrate, is a common component in antiperspirants at low concentrations. Aluminum is the most abundant metal in the earth's crust and is always found combined with other elements such as oxygen, silicon, and fluorine.  (L739, L740, L751)
+The molecule is used as a catalyst in organic chemical synthesis, and hydrated salts are used topically as antiperspirants, and for the management of HYPERHYDROSIS.",trichloroalumane
+Cl[Hg]Cl,"Mercuric chloride appears as an odorless white crystalline solid. Density 5.4 g / cm3. Melting point 277 °C. Slightly volatile at ordinary temperatures. Can be sublimed unchanged. Corrosive to the mucous membranes. Toxic by inhalation (dusts, etc.), ingestion, and skin absorption. Used in photography, disinfectants, wood preservatives, fungicides.
+The molecule is a mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed. It has a role as a sensitiser.
+The molecule is a highly toxic compound that volatizes slightly at ordinary temperature and appreciably at 100 degrees C. It is corrosive to mucous membranes and used as a topical antiseptic and disinfectant. Mercuric chloride was used to disinfect wounds by Arab physicians in the Middle Ages but modern medicine has since deemed it unsafe for use.
+The molecule is one of the most toxic chemical compounds of mercury, due to its high solubility in water. It is most often used as a laboratory reagent, and occasionally used to form amalgams with metals.
+The molecule is corrosive to mucous membranes and used as a topical antiseptic and disinfectant.",dichloromercury
+CCCC[Si](Cl)(Cl)Cl,Butyltrichlorosilane appears as a colorless liquid with a pungent odor. Flash point 126 °F. Corrosive to metals and skin. Used to make various silicon containing compounds.,butyl(trichloro)silane
+CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Cl)F,"The molecule is a pyrrolopyridine that is vemurafenib in which the p-chlorophenyl group has been replaced by chlorine. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a pyrrolopyridine, a sulfonamide, a difluorobenzene, an organochlorine compound and an aromatic ketone.","N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide"
+[Zn](Br)Br,"The molecule is a bromide of zinc. It is used in organic chemistry as a lewis acid, as a transparent shield against radiation, and in the zinc bromide battery. Zinc is a metallic element with the atomic number 30. It is found in nature most often as the mineral sphalerite. Though excess zinc in harmful, in smaller amounts it is an essential element for life, as it is a cofactor for over 300 enzymes and is found in just as many transcription factors. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L48, L49, L542)",dibromozinc
+[N+](=O)([O-])[O-].[K+],"The molecule is finely divided an explosion may result. May explode under prolonged exposure to heat or fire. Toxic oxides of nitrogen are produced in fires. Used in solid propellants, explosives, fertilizers.
+The molecule is the inorganic nitrate salt of potassium. It has a role as a fertilizer. It is a potassium salt and an inorganic nitrate salt.
+The molecule is an inorganic salt with a chemical formula of KNO3. It is a natural source of nitrate and has been used as a constituent for several different purposes, including food preservatives, fertilizers, tree stump removal, rocket propellants, and fireworks. Potassium nitrate is a common active ingredient in toothpaste, exerting an anti-sensitivity action. It provides increasing protection against painful sensitivity of the teeth to cold, heat, acids, sweets or contact.  In addition, potassium nitrate is used as a diuretic in pigs, cattle, and horses. It is administered orally doses up to 30 g per animal per day.
+The molecule is a crystalline salt, KNO3; a strong oxidizer used especially in making gunpowder, as a fertilizer, and in medicine.
+The molecule is a nitrate of potassium. It is used as an oxidizing component of gunpowder, a preservative, a fertilizer, and can also be found in some toothpastes. Nitrite is a toxic compound known to cause methemoglobinemia. (L1137,  L1634)",potassium;nitrate
+CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br,"The molecule is a tertiary amino compound that is the 4-bromobenzhydryl ether of 2-(dimethylamino)ethanol. An antihistamine with antimicrobial properties, it is used in the control of cutaneous allergies. It has a role as an antimicrobial agent, a muscarinic antagonist and a H1-receptor antagonist. It is a tertiary amino compound and an organobromine compound. It contains a bromazine hydrochloride.
+The molecule is an ethanolamine antihistamine with antimicrobial property. Bromodiphenhydramine is used in the control of cutaneous allergies. Ethanolamine antihistamines produce marked sedation in most patients.
+The molecule is a brominated derivative of diphenhydramine, an ethanolamine derivative and histamine H1 receptor antagonist with anti-allergic, sedative, antiemetic and anticholinergic properties. Bromazine competitively and selectively blocks central and peripheral histamine H1 receptors, thereby alleviating the symptoms caused by endogenous histamine on bronchial, capillary and gastrointestinal (GI) smooth muscles. This prevents histamine-induced bronchoconstriction, vasodilation, increased capillary permeability, itching, and spasmodic contractions of GI smooth muscle. In addition, bromazine binds to and blocks peripheral and central muscarinic receptors.
+The molecule is only found in individuals that have used or taken this drug. It is an ethanolamine antihistamine with antimicrobial property. Bromodiphenhydramine is used in the control of cutaneous allergies. Ethanolamine antihistamines produce marked sedation in most patients. Bromodiphenhydramine competes with free histamine for binding at HA-receptor sites. This antagonizes the effects of histamine on HA-receptors, leading to a reduction of the negative symptoms brought on by histamine HA-receptor binding.","2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine"
+[O-]S(=O)(=S)[O-].[Na+].[Na+],"The molecule is an inorganic sodium salt composed of sodium and thiosulfate ions in a 2:1 ratio. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a thiosulfate(2-).",disodium;dioxido-oxo-sulfanylidene-lambda6-sulfane
+[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-],The molecule is a divalent inorganic anion obtained by removal of both protons from dichromic acid. It is a chromium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dichromate.,oxido-(oxido(dioxo)chromio)oxy-dioxochromium
+[O-]Cl.[O-]Cl.[Ca+2],"Calcium hypochlorite appears as a white granular solid (or tablets compressed from the granules) with an odor of chlorine. Toxic, irritating to the skin. Noncombustible, but will accelerate the burning of combustible materials. Prolonged exposure to fire or heat may result in the vigorous decomposition of the material and rupture of the container. Diluted samples may undergo reactions as described above if they contain less than 39% available chlorine but take longer to become involved and react less vigorously. Used for water purification, disinfectant for swimming pools, for bleaching paper and textiles.
+The molecule is a calcium salt and an inorganic calcium salt. It has a role as a bleaching agent. It contains a hypochlorite.",calcium;dihypochlorite
+[2H][2H],"The molecule is an isotope of hydrogen but it is chemically identical. It is a colorless, odorless gas. It is easily ignited. Once ignited it burns with a pale blue, almost invisible flame. The vapors are lighter than air. It is flammable over a wide range of vapor/air concentrations. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is not toxic but is a simple asphyxiate by the displacement of oxygen in the air.
+The molecule is a dihydrogen.
+The molecule isotope of hydrogen. It has one neutron and one proton in the nucleus.",
+C[C@@H]1C[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@]4(C)O)C,"The molecule is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.","(2R,8R,9S,10R,13S,14S,17S)-17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one"
+F[Sb](F)(F)(F)F,"Antimony pentafluoride appears as a colorless, oily liquid. Fumes irritate the eyes and mucous membranes. Toxic. Corrosive to metals and tissue. Extremely dangerous to tissue; its burns may be followed by gangrene. Only shipped in cylinders. Under prolonged exposure to heat cylinders may violently rupture and rocket. Used to make other chemicals as well as a catalyst in the manufacture of other chemicals.
+The molecule is an antimony molecular entity and an inorganic fluoride salt. It has a role as a Lewis acid.",pentafluoro-lambda5-stibane
+[Br-].[Cs+],"The molecule is an chemical compound of caesium and bromine. It is used in optics as a beamsplitter component in wide-band spectrophotometers. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L645)",cesium;bromide
+C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H](C[C@@H]4O)O)C,"The molecule is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 15. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as a Daphnia magna metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a 15alpha-hydroxy steroid and an androstanoid. It is functionally related to a testosterone.","(8R,9S,10R,13S,14S,15S,17S)-15,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
+C[C@]1(C(=O)NC(=O)N1)CS(=O)(=O)N2CCC(CC2)OC3=NC=C(C=C3)Cl,AZD1236 has been used in trials studying the basic science and treatment of Cystic Fibrosis and Chronic Obstructive Pulmonary Disease.,"(5S)-5-[[4-(5-chloropyridin-2-yl)oxypiperidin-1-yl]sulfonylmethyl]-5-methylimidazolidine-2,4-dione"
+CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F.O,"The molecule is a hydrate that is the monohydrate form of anhydrous regorafenib. Used for for the treatment of metastatic colorectal cancer in patients who have previously received chemotherapy, anti-EGFR or anti-VEGF therapy. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and a hepatotoxic agent. It contains a regorafenib.
+The molecule is the hydrate form of regorafenib, an orally bioavailable small molecule with potential antiangiogenic and antineoplastic activities. Regorafenib binds to and inhibits vascular endothelial growth factor receptors (VEGFRs) 2 and 3, and Ret, Kit, PDGFR and Raf kinases, which may result in the inhibition of tumor angiogenesis and tumor cell proliferation. VEGFRs are receptor tyrosine kinases that play important roles in tumor angiogenesis; the receptor tyrosine kinases RET, KIT, and PDGFR, and the serine/threonine-specific Raf kinase are involved in tumor cell signaling.",4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
+C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O,The molecule is an UDP-glycopeptide. It is functionally related to an UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid. It is a conjugate acid of a N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine(3-).,"(2R)-6-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-aminohexanoic acid"
+CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)OCC(CO)O)O)O,"The molecule is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin E2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an alicyclic ketone, a prostaglandins E, a tetrol and a secondary allylic alcohol. It is functionally related to a prostaglandin E2.","2,3-dihydroxypropyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate"
+CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC,"The molecule is a phosphatidylcholine 30:1 in which the acyl groups at positions 1 and 2 are myristoyl and palmitoleoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 30:1 and a tetradecanoate ester. It is functionally related to a palmitoleic acid.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+The molecule is a natural product found in Trypanosoma brucei with data available.",[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC,The molecule is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (15Z)-tetracosenoyl respectively. It is a phosphatidylcholine 38:1 and a tetradecanoate ester. It is functionally related to a (15Z)-tetracosenoic acid.,[(2R)-2-[(Z)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and hexanoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a hexanoate ester. It is functionally related to a 1-hexadecanoyl-sn-glycero-3-phosphocholine.",[(2R)-3-hexadecanoyloxy-2-hexanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,The molecule is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and tetracosanoyl respectively. It is functionally related to an octadecanoic acid and a tetracosanoic acid.,[(2R)-3-octadecanoyloxy-2-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,"The molecule is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It is functionally related to an oleic acid and an octadecanoic acid.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",[(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,The molecule is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and eicosanoyl respectively. It is functionally related to an icosanoic acid and an oleic acid.,[(2R)-2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC,The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (13Z)-docosenoyl respectively. It is functionally related to an icosanoic acid and an erucic acid.,[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"The molecule is a phosphatidylcholine 38:2 which carries an icosanoyl group at position 1 and a (6Z,9Z)-18-oxooctadeca-6,9-dien-18-yl group at position 2.","[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate"
+CC1=C(C2=C(O1)C(=C(C=C2)OC)O)C(=O)C3=CC(=C(C(=C3)OC)OC)OC,"The molecule is a vascular disrupting agent (VDA), with potential anti-vascular and antineoplastic activities. Upon administration, vascular disrupting agent BNC105 binds to tubulin and inhibits its polymerization, which results in a blockage of mitotic spindle formation, cell cycle arrest, and disruption of the tumor vasculature. This deprives tumor cells of nutrients and results in tumor cell apoptosis. In addition to its VDA activity, this agent has a direct cytotoxic effect on tumor cells by inhibiting tubulin polymerization.","(7-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone"
+CC1=C(C(=CC=C1)C)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4,"The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor and a geroprotector. It is a member of pyridines, a N-acylpiperidine, a member of isoxazoles, an aromatic ether and an aromatic amide.","[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone"
+CCCCCC/C=C\CCNS(=O)(=O)[O-],The molecule is an organic sulfamate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-ylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dec-3-en-1-ylsulfamic acid.,N-[(Z)-dec-3-enyl]sulfamate
+CCCCCC/C=C\CCNS(=O)(=O)O,The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (3Z)-dec-3-en-1-yl group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (3Z)-dec-3-en-1-ylsulfamate.,[(Z)-dec-3-enyl]sulfamic acid
+C1=CC=C(C(=C1)C(=O)C2=CC(=C(N2C3=C(NC(=C3Cl)Cl)C(=O)C4=CC=CC=C4O)Cl)Cl)O,"The molecule is a member of the class of pyrroles that is 1'H-1,3'-bipyrrole substituted by four chloro groups at positions 4, 4', 5 and 5' and two 2-hydroxybenzoyl moieties at positions 2 and 2'. It is isolated from Streptomyces sp.CNQ-418 and exhibits cytotoxic and antibacterial activities. It has a role as an antimicrobial agent, an antibacterial agent, an antineoplastic agent, a marine metabolite and a bacterial metabolite. It is a member of pyrroles, an organochlorine compound, a member of phenols and an aromatic ketone.","[4,5-dichloro-1-[4,5-dichloro-2-(2-hydroxybenzoyl)-1H-pyrrol-3-yl]pyrrol-2-yl]-(2-hydroxyphenyl)methanone"
+C1CN(CC2=C1N=CN2)C3=NC=NC4=C3C(=CN4)Cl,"The molecule is an imidazopyridine that is 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine in which the amino hydrogen is replaced by a 5-chloro-1H-pyrrolo[2,3-d]pyrimidin-4-yl group. A potent inhibitor of AKT1 kinase. It has a role as an AKT1 kinase inhibitor. It is a pyrrolopyrimidine, an imidazopyridine, an organochlorine compound, a tertiary amino compound and an aromatic amine.","5-chloro-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine"
+CC[C@@H]1C2=N[C@@H](CS2)C(=O)N([C@@H](C(=O)N[C@@H](C(=O)N[C@@H]([C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N3CCC[C@H]3C(=O)N([C@@H](C4=N[C@@H](CS4)C(=O)N1)CC5=CC=CC=C5)C)C(C)C)C)CC6=CC=CC=C6)C)C)[C@@H](C)O)CC(C)C)C,"The molecule is a 31-membered macrocyclic cyclodepsipeptide isolated from the cyanobacterium Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
+The molecule is a natural product found in Lyngbya confervoides with data available.","(2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-10,19,24,25,32-pentamethyl-31-(2-methylpropyl)-18-propan-2-yl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonazatetracyclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone"
+C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C,The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic acid. It is functionally related to a coenzyme A and a deoxycholic acid. It is a conjugate acid of a deoxycholoyl-CoA(4-).,"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate"
+[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[U],"The molecule is a chloride of uranium. Uranium is a chemical element that has the symbol U and atomic number 92. It is a normal part of rocks, soil, air, and water, and occurs in nature in the form of minerals. (L248, L249)",uranium;pentachloride
+C[NH+](C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,"The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile. It is a conjugate acid of a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile.",3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethylazanium
+COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@H]4CCN3C[C@H]4C=C)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@H]4CCN3C[C@H]4C=C)O.OS(=O)(=O)O,"The molecule is the sulfate salt form of quinidine, an alkaloid with antimalarial and antiarrhythmic (Class la) properties. Quinidine sulfate exerts its anti-malarial activity by acting primarily as an intra-erythrocytic schizonticide through association with the hemepolymer (hemozoin) in the acidic food vacuole of the parasite thereby preventing further polymerization by heme polymerase enzyme. This results in accumulation of toxic heme and death of the parasite. Quinidine sulfate exerts its antiarrhythmic effects by depressing the flow of sodium ions into cells during phase 0 of the cardiac action potential, thereby slowing the impulse conduction through the atrioventricular (AV) node, reducing the rate of phase 0 depolarization and prolonging the refractory period. Quinidine sulfate also reduces the slope of phase 4 depolarization in Purkinje-fibres resulting in slowed conduction and reduced automaticity in the heart.","(R)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid"
+CC(COC(=O)C(CCCCN)NC(=O)CC1=C(NC2=C1C=CC3=CC=CC=C32)C4=CC5=CC=CC=C5C=C4)N,"The molecule is a benzoindole that is 1H-benzo[g]indole substituted by naphthalen-2-yl and 2-({(2R)-6-amino-1-[(2S)-2-aminopropoxy]-1-oxohexan-2-yl}amino)-2-oxoethyl groups at positions 2 and 3, respectively. It is a selective nonpeptidic agonist of the somatostatin subtype-5 (SST5) receptor with Ki of 0.4 nM. It has a role as a neuroprotective agent, a somatostatin receptor agonist and a hypoglycemic agent. It is a member of naphthalenes, a secondary carboxamide, a primary amino compound, a carboxylic ester and a benzoindole.",2-aminopropyl 6-amino-2-[[2-(2-naphthalen-2-yl-1H-benzo[g]indol-3-yl)acetyl]amino]hexanoate
+C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)OC)O2,"The molecule is a polycyclic cage that is the methyl ester derivative of platensic acid. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage and a methyl ester. It is functionally related to a platensic acid.","methyl 3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate"
+CN1CC[C@@H]([C@H]1CO)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O.Cl,"The molecule is the hydrochloride salt form of riviciclib, a flavone and cyclin dependent kinase (CDK) inhibitor with potential antineoplastic activity. Riviciclib selectively binds to and inhibits Cdk4/cyclin D1, Cdk1/cyclin B and Cdk9/cyclin T1, serine/threonine kinases that play key roles in the regulation of the cell cycle and cellular proliferation. Inhibition of these kinases leads to cell cycle arrest during the G1/S transition, thereby leading to an induction of apoptosis, and inhibition of tumor cell proliferation.","2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2S,3R)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;hydrochloride"
+I[Pb]I,"The molecule is threat to the environment. Immediate steps should be taken to limit spread to the environment. Used in printing and photography, to seed clouds and other uses.
+The molecule is a iodide of lead that varies in color from yellow to red, depending of the temperature. It is formed by mixing by mixing lead(II) nitrate and potassium iodide. It is used as a detector material for high energy photons including x-rays and gamma rays. Lead is a heavy metal and stable element with the symbol Pb and the atomic number 82, existing in metallic, organic, and inorganic forms. It is mainly found in nature as the mineral galena (PbS), cerussite (PbCO3) or anglesite (PbSO4), usually in ore with zinc, silver, or copper. (A17, L410)",diiodolead
+CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC2=CC=CC=C2)O)O,The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 7-phenylheptanoyl group attached to the nitrogen. It is functionally related to an alpha-D-galactose.,"N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-7-phenylheptanamide"
+CNC(=O)[C@@]1(C(=O)C2=C(C3=C(C4=C(N31)C=CC(=C4)Cl)OC)NC5=C2C=C(C=C5)Cl)O,"The molecule is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group and an N-methyl carbamyl group at position 6, a methoxy group at position 13, and an oxo group at position 7 (the 6R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol and a secondary carboxamide.
+The molecule is a natural product found in Streptomyces uncialis with data available.","(12R)-7,17-dichloro-12-hydroxy-20-methoxy-N-methyl-11-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14(19),15,17-octaene-12-carboxamide"
+CNC(=O)[C@@]1(C2=C(C3=C(C4=CC=CC=C4N3C1=O)OC)NC5=C2C=C(C=C5)Cl)O,"The molecule is an organic heteropentacyclic compound that is cladoniamide G in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heteropentacyclic compound, an organochlorine compound, a tertiary alcohol, a lactam and a secondary carboxamide.
+The molecule is a natural product found in Streptomyces uncialis with data available.","(11R)-7-chloro-11-hydroxy-20-methoxy-N-methyl-12-oxo-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,14,16,18-octaene-11-carboxamide"
+[H+].[H+].CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC.[O-]S(=O)(=O)[O-],"The molecule is an organic sulfate salt. It contains an atazanavir.
+The molecule is a prescription medicine approved by the U.S. Food and Drug Administration (FDA) for the treatment of HIV infection in adults and children. Atazanavir comes in two different dosage forms: capsules and oral powder.
+The molecule is also available.)
+The molecule is approved for use in children 3 months of age and older who weigh at least 11 lb (5 kg) and must be used with the boosting agent ritonavir.
+The molecule is always used in combination with other HIV medicines.","hydron;methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;sulfate"
+C/C=C/C1=CC2=CC(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)O,"The molecule is a mitorubrin. It is an enantiomer of a (-)-mitorubrin.
+The molecule is a natural product found in Aspergillus falconensis, Talaromyces emodensis, and Talaromyces wortmannii with data available.","[(7S)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate"
+C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O,The molecule is an alpha-D-galactosyl-(1->2)-D-galactose in which the reducing end anomeric centre has alpha-configuration. It has a role as an epitope.,"(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol"
+C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(C=C2)NC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CN=CC=C5)NC(=O)[C@@H](CC6=CC=C(C=C6)Cl)NC(=O)[C@@H](CC7=CC8=CC=CC=C8C=C7)NC(=O)C.CC(=O)O.O,"The molecule is the acetate form of a long-acting, synthetic peptide with gonadotrophin-releasing hormone (GnRH) antagonistic properties. Degarelix targets and blocks GnRH receptors located on the surfaces of gonadotroph cells in the anterior pituitary, thereby reducing secretion of luteinizing hormone (LH) by pituitary gonadotroph cells and so decreasing testosterone production by interstitial (Leydig) cells in the testes.","(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide;acetic acid;hydrate"
+CCC1[C@@](C(C(C(=NOCOCCOC)C(C[C@@](C(C(C(C(C(=O)O1)C)OC2C[C@@](C(C(O2)C)O)(C)OC)C)O[C@H]3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O,"The molecule is a semi-synthetic derivative of the macrolide antibiotic erythromycin that includes an N-oxime side chain on the lactone ring, with antibacterial and anti-malarial activities. Roxithromycin binds to the subunit 50S of the bacterial ribosome, which inhibits bacterial protein synthesis and leads to inhibition of bacterial cell growth and replication.
+The molecule is an aminoglycoside.","(7R,13S)-6-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(4R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one"
+CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC)N(C)C(=O)CCCC(CCCC#C)OC,"The molecule is a depsipeptide. It has a role as a metabolite.
+The molecule is a natural product found in Oscillatoria nigro-viridis with data available.","methyl (2S)-1-[(2S,3S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[5-methoxydec-9-ynoyl(methyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylpentanoyl]pyrrolidine-2-carboxylate"
+CCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,The molecule is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of dodecanoic (lauric) acid. It is functionally related to a dodecanoic acid. It is a conjugate acid of a dodecanoyl-AMP(1-).,"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dodecanoate"
+CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC2=CC=CC=C2)O)O,The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 25-phenylpentacosanoyl group attached to the nitrogen. It is functionally related to an alpha-D-galactose.,"N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-25-phenylpentacosanamide"
+C1=CC(=C(C=C1[C@H](CN)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O,"The molecule is the anhydrous bitartrate salt form of levarterenol, the levorotatory isomer of norepinephrine with a vasoconstrictor effect. Levarterenol binds to alpha and beta-1 receptor sites of sympathetic effector cells, thereby causing vasoconstriction of the radial smooth muscle of the arteries, arterioles, and veins and increasing myocardial contractility, heart rate, automaticity, and artrioventricular (AV) conduction, respectively. Stimulation of the beta-2 adrenergic receptors causes bronchiolar and vascular smooth muscle dilatation.","4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioic acid"
+[H+].[H+].CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2.[C@H]([C@@H](C(=O)O)[O-])(C(=O)O)[O-],"The molecule is a tartrate salt. It contains a tolterodine.
+The molecule is the tartrate salt form of tolterodine, a benzhydryl compound and a muscarinic receptor antagonist possessing both antimuscarinic and antispasmodic properties. Both tolterodine and its active metabolite, 5-hydroxymethyltolterodine, competitively blocks muscarinic receptors, thereby inhibiting acetylcholine receptor binding. This antagonistic action results in an increase in residual urine, reflecting an incomplete emptying of the bladder, and a decrease in detrusor pressure, indicating an antimuscarinic action on the lower urinary tract.. The 5-hydroxymethyl metabolite appears to contribute significantly to the therapeutic effects.","(2S,3S)-1,4-dihydroxy-1,4-dioxobutane-2,3-diolate;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydron"
+CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl,"The molecule is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is an azaphilone, an organic heterotetracyclic compound, a delta-lactone, an organochlorine compound, an enone and a tertiary alcohol.
+The molecule is a natural product found in Chaetomium globosum and Mugil cephalus with data available.","(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione"
+CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CN4C(=O)C=CC(=N4)C5=CC=CC(=C5)C#N,"The molecule is a MET tyrosine kinase inhibitor intended to treat a variety of MET-overexpressing solid tumors. It was originally developed in partnership between EMD Serono and the University of Texas M.D. Anderson Cancer Center in 2009 and has since been investigated in the treatment of neuroblastoma, gastric cancers, non-small cell lung cancer, and hepatocellular carcinoma. MET is a desirable target in the treatment of certain solid tumors as it appears to play a critical role, both directly and indirectly, in the growth and proliferation of tumors in which it is overexpressed and/or mutated.  Tepotinib was first approved in Japan in March 2020 for the treatment of non-small cell lung cancers (NSCLC) with MET alterations, and was subsequently granted accelerated approval by the US FDA in February 2021, under the brand name Tepmetko, for the treatment of adult patients with metastatic NSCLC and MET exon 14 skipping alterations. It is the first oral MET-targeted tyrosine kinase inhibitor to allow for once-daily dosing, an advantage that may aid in easing the pill burden often associated with chemotherapeutic regimens. In February 2022, tepotinib was approved for use in Europe.",3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
+CCCCCCCCCCCCCCCCCC[C@H](C)/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)CCCCCCCCCCCCCCC,"The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid, and at the 3-position with palmitoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It is functionally related to an alpha,alpha-trehalose.","[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] (E,4S)-2,4-dimethyldocos-2-enoate"
+CC/C=C\CC1C(CCC1=O)CCCCCCCC(=O)O,"The molecule is a cyclopentanone that is cyclopentane substituted by a 7-carboxyheptyl, (2Z)-pent-2-en-1-yl, and oxo groups at positions 1, 2, and 3, respectively. It is a carbocyclic fatty acid, a member of Jasmonate derivatives, a monounsaturated fatty acid, an oxo fatty acid, an oxo monocarboxylic acid and a member of cyclopentanones. It is functionally related to an octanoic acid.",8-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid
+C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2,The molecule is a cell permeable inhibitor for caspase proteases. It has a role as a protease inhibitor. It contains a biotinyl group.,"(3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid"
+C1=CC(=CC=C1[C@H](C(=O)[O-])[NH3+])O,"The molecule is a D-alpha-amino acid zwitterion that is D-4-hydroxyphenylglycine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a D-4-hydroxyphenylglycine.
+The molecule is a natural product found in Daphnia pulex and Apis cerana with data available.",(2R)-2-azaniumyl-2-(4-hydroxyphenyl)acetate
+C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)[O-])C(=O)[O-],The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of N-(indole-3-acetyl)glutamic acid. It has a role as a plant metabolite. It is a conjugate base of a N-(indole-3-acetyl)glutamic acid.,2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioate
+CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,The molecule is a lipid A(4-) obtained by deprotonation of the four phosphate OH groups of the lipid A obtained from E. coli; major species at pH 7.3. It is a lipid A(4-) and an a lipid A(4-). It is a conjugate base of a lipid A (E. coli).,"[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonatooxyoxan-2-yl]methoxy]-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl] phosphate"
+C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@@H](C(=O)O)N)N,"The molecule is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a member of phenols, a dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is functionally related to a L-homoserine. It is a tautomer of an isonocardicin C dizwitterion.",(2S)-2-amino-4-[4-[(1R)-1-amino-2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
+CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC,"The molecule is a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is also hexadecanoyl; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycerol-3-phosphate.","[(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate"
+C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)[O-],The molecule is a flavonoid oxoanion that is the conjugate base of flavonol. It is a conjugate base of a flavonol.,4-oxo-2-phenylchromen-3-olate
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-],"The molecule is an ultra-long-chain fatty acid anion that is the conjugate base of tetratriacontanoic aacid, obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a tetratriacontanoic acid.",tetratriacontanoate
+C1=CC2=C(C(=C1)[O-])C(=O)C(=O)C=C2O,"The molecule is the conjugate base of 2,8-dihydroxy-1,4-naphthoquinone arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 2,8-dihydroxy-1,4-naphthoquinone.","5-hydroxy-7,8-dioxonaphthalen-1-olate"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O,The molecule is a branched tetrasaccharide that consists of sucrose having two additional beta-fructosyl residues attached to the fructose at positions 1 and 6. It is functionally related to a sucrose.,"(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2,5-bis[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
+C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)[O-])O)[O-],The molecule is a flavonoid oxoanion arising from deprotonation of the 7-hydroxy and sufo groups of quercetin 3-sulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3-sulfate.,"[5,7-dihydroxy-2-(3-hydroxy-4-oxidophenyl)-4-oxochromen-3-yl] sulfate"
+C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)NC(=O)NC2=O,The molecule is trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate. It is an organophosphate oxoanion and a xanthosine 5'-phosphate. It is a conjugate base of a XDP.,"[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate"
+C1=C([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)([O-])[O-],The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienone 7-phosphate; major species at pH 7.3.,"[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl phosphate"
+C[C@H](C(=O)[O-])[NH2+][C@@H](CCCC[NH3+])C(=O)[O-],The molecule is a D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3. It is a tautomer of a D-lysopine.,(2S)-6-azaniumyl-2-[[(1R)-1-carboxylatoethyl]azaniumyl]hexanoate
+CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)N,"The molecule is under investigation in clinical trial NCT00655785 (Antiangiogenic Peptide Vaccine Therapy With Gemcitabine in Treating Patient With Pancreatic Cancer (Phase1/2)).
+The molecule is an oligopeptide.
+The molecule is a peptide vaccine containing an HLA-A*2402-restricted epitope of vascular endothelial growth factor receptor (VEGFR) 2 with potential immunostimulatory and antineoplastic activities. Upon administration, VEGFR2-169 peptide vaccine may stimulate a cytotoxic T lymphocyte (CTL) response against VEGFR2-expressing tumor cells. VEGFR2, a receptor tyrosine kinase, is overexpressed by a variety of tumor types; overexpression is associated with tumor cell proliferation and tumor angiogenesis. HLA-A*2402 is an MHC class I molecule that presents antigenic peptides to CD8+ T cells; epitope design restricted to epitopes that bind most efficiently to HLA-A*2402 may improve antigenic peptide immunogenicity.","(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid"
+CN\1C2=CC=CC=C2S/C1=C\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-],The molecule is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-3(2+).,"trimethyl-[3-[4-[(Z,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;diiodide"
+CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,"The molecule is a triglyceride in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as palmitoyl. It is functionally related to a hexadecanoic acid and an oleic acid.
+The molecule is a natural product found in Celastrus paniculatus with data available.",[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
+C1=CC(=C(C=C1O)[O-])C2=COC3=CC(=CC(=C3C2=O)O)O,The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxygenistein.,"2-(5,7-dihydroxy-4-oxochromen-3-yl)-5-hydroxyphenolate"
+C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O,The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-[(E)-caffeoyl]shikimic acid. Major structure at pH 7.3 It has a role as a plant metabolite. It is a cyclohexenecarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 5-[(E)-caffeoyl]shikimic acid.,"(3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylate"
+C1=C(OC=C1COP(=O)(O)O)CN,"The molecule is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a phosphooxymethyl group. It has a role as a bacterial metabolite. It is an organic phosphate, a member of furans and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl phosphate(1-).",[5-(aminomethyl)furan-3-yl]methyl dihydrogen phosphate
+COC1=CC(=CC(=C1)O)CCCCCCC/C=C\C/C=C\CC=C,"The molecule is a phenol compound having a methoxy substituent at the 3-position and a 8-cis,11-cis-pentadeca-8,11,14-trien-1-yl substituent at the 5-position. It is a monomethoxybenzene and a member of phenols. It is functionally related to a resorcinol.","3-methoxy-5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol"
+[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)([O-])[O-])C(=O)[O-])O)O,"The molecule is an organophosphate oxoanion resulting from the deprotonation of the carboxy and phosphate groups of 1-phospho-alpha-D-glucuronic acid; major species at pH 7.3. It is an organophosphate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-phospho-alpha-D-glucuronic acid.","(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate"
+C(C(=O)C(=O)[O-])S(=O)[O-],The molecule is a 2-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfino groups of 3-sulfinylpyruvic acid. Major microspecies at pH 7.3. It is an organosulfinate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3-sulfinylpyruvic acid.,2-oxo-3-sulfinatopropanoate
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)[O-],The molecule is a UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine.,"2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyprop-2-enoate"
+C[C@@H](CC(=O)C(=O)[O-])O,The molecule is an optically active form of 4-hydroxy-2-oxopentanoate having 4S-configuration. It is a conjugate base of a (S)-4-hydroxy-2-oxopentanoic acid.,(4S)-4-hydroxy-2-oxopentanoate
+CC(=CCC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])/C)/C)C,The molecule is an organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3. It is a conjugate base of a farnesyl triphosphate. It is a conjugate acid of a farnesyl triphosphate(4-).,"[oxido-[oxido-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate"
+CC(=CCC/C(=C/CC/C(=C/CC/C(=C\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C,"The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of any ditrans,polycis-polyprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyprenol diphosphate(3-).","[oxido-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate"
+CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O,"The molecule is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group. It is a conjugate acid of a (KDO)2-(palmitoleoyl)-lipid IVA(6-).
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonooxyoxan-2-yl]methoxy]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid"
+CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O,The molecule is (KDO)-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy group. It is the major species at pH 7.3. It is a lipid IVA oxoanion and an a Kdo-lipid IVA(5-). It is a conjugate base of a (KDO)-lipid IVA.,"(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonatooxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonatooxyoxan-2-yl]methoxy]oxane-2-carboxylate"
+CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CCC3=C2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C)C,"The molecule is a zymosterol ester. It has a role as a Saccharomyces cerevisiae metabolite.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.","[(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate"
+CC(C)[NH2+]C[C@H](C1=CC(=CC(=C1)O)O)O,The molecule is an organic cation obtained by protonation of the secondary amino function of (S)-orciprenaline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-orciprenaline. It is an enantiomer of a (R)-orciprenaline(1+).,"[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium"
+CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC,"The molecule is an aromatic ether.
+The molecule is a natural product found in Cissampelos pareira, Cyclea barbata, and other organisms with data available.","(1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol"
+CC(=O)NC1=CC=CC(=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4,"The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, an acetamide and a substituted aniline.",N-[3-[(2-phenylquinazolin-4-yl)amino]phenyl]acetamide
+C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,"The molecule is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It is functionally related to a carbamazepine.","3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide"
+CCCC(C)(COC(=O)N)COC(=O)NC(C)C,"The molecule is a white powder. (NTP, 1992)
+The molecule is a carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has a role as a muscle relaxant.
+The molecule is a centrally acting muscle relaxant used in painful musculoskeletal conditions in conjunction with physical therapy and other medications.  This drug is available by itself in an oral tablet or combined with aspirin, or in a fixed-dose combination with both aspirin and codeine.  In January 2012, this drug was classified as a Schedule IV substance under the controlled substances act in several US states due to alarming rates of abuse despite having a low potential for abuse in addition to a low risk of dependence.
+The molecule is a Muscle Relaxant. The physiologic effect of carisoprodol is by means of Centrally-mediated Muscle Relaxation.
+The molecule is a centrally acting muscle relaxant that has been in use for more than fifty years without significant evidence for causing hepatic injury.
+The molecule is a synthetic propanediol dicarbamate derivative and an adjunct in the treatment of painful muscle spasms, Carisoprodol is a centrally acting skeletal muscle relaxant that relieves stiffness, pain, and discomfort caused by muscle injuries. Its mechanism of action is not clear yet; perhaps due to its sedative actions. (NCI04)
+The molecule is not completely understood but may be related to its sedative actions. It is used as an adjunct in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1202)
+The molecule is not completely understood but may be related to its sedative actions. It is used as an adjunct in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1202)",[2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl,"The molecule is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an antineoplastic agent, an alkylating agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It is functionally related to a 17beta-estradiol.
+A nitrogen mustard linked to estradiol, usually as phosphate; used to treat prostatic neoplasms; also has radiation protective properties.
+The molecule is an Alkylating Drug. The mechanism of action of estramustine is as an Alkylating Activity.","[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate"
+Br,"Hydrogen bromide, anhydrous appears as a colorless gas with a pungent irritating odor. Corrosive. Heavier than air. Prolonged exposure to fire or intense heat may result in the violent rupture and rocketing of the container. Long-term exposure to low concentrations or short-term exposure to high concentrations can result in adverse health effects from inhalation. Used to make other chemicals and as a catalyst in the manufacture of chemicals.   Rate of onset: Immediate  Persistence: Minutes to hours  Odor threshold: 2 ppm  Source/use/other hazard: Chemical manufacturing industry; very corrosive.
+The molecule is a halogen. It has a role as a micronutrient.
+The molecule is a chemical compound of bromine. It forms hydrobromic acid, one of the strongest mineral acids known, when dissolved in water. Hydrogen bromide and its acid are mainly used for the production of inorganic bromides, especially the bromides of zinc, calcium, and sodium. They are also useful reagents for generating organobromine compounds. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. Hydrogen bromide is an extremely irritating and corrosive gas. According to ILO [1971], however, bromine produces a more marked toxic action. AIHA [1958] reported that for humans, 40 to 60 ppm bromine is dangerous for short exposure [Henderson and Haggard 1943]. Because hydrogen bromide is considered less irritating than bromine, an IDLH of 50 ppm is chosen.
+Hydrobromic acid (HBr). A solution of hydrogen bromide gas in water.",bromane
+[Be+2].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-],"The molecule is a white to pale yellow crystalline solid. It is soluble in water. It is noncombustible, but it will accelerate the burning of combustible materials. If large quantities of the material are involved or the material is finely divided, an explosion may result. Prolonged exposure to fire or heat may result in an explosion. Toxic oxides of nitrogen are produced in fires involving this material. It is used in chemical analysis.
+The molecule is a nitrate of beryllium. Beryllium is a lightweight alkaline earth metal with the atomic number 4. It is a relatively rare element found naturally only combined with other elements in minerals. Nitrite is a toxic compound known to cause methemoglobinemia. (L1137,  L24)",beryllium;dinitrate
+C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,"The molecule is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has a role as an anti-allergic agent, a H1-receptor antagonist, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid, a member of piperazines, a member of monochlorobenzenes and an ether.
+The molecule is an orally active second-generation histamine H1 antagonist proven effective in the treatment of various allergic symptoms, such as sneezing, coughing, nasal congestion, hives, and other symptoms,.   One of the most common uses for this drug is for a condition called allergic rhinitis. The prevalence of allergic rhinitis in the United States is about 15% according to physician diagnoses, and up to 30%, according to self-reported nasal symptoms. Allergic rhinitis is associated with multiple missed or unproductive days at work and school, problems with sleep, and other difficulties with day to day activities for many individuals. Furthermore, some antihistamine agents that are used to treat this condition cause undesirable, sedating effects.   Cetirizine is one of the first second-generation H1 antihistamines (SGAHs) formulated to selectively inhibit the H1 receptor without sedating effects.
+The molecule is a Histamine-1 Receptor Antagonist. The mechanism of action of cetirizine is as a Histamine H1 Receptor Antagonist.
+The molecule is cetirizine is a metabolite of hydroxyzine and a selective peripheral histamine H1-receptor antagonist. It is used for symptomatic treatment of seasonal and perennial allergic rhinitis and for chronic urticaria. (NCI)
+The molecule is a medication used for the treatment of allergies, hay fever, angioedema, and hives. It is a second-generation H1-receptor antagonist antihistamine and works by blocking H1 histamine receptors. It is a major metabolite of hydroxyzine, and has the same basic side effects, including dry mouth. A potent second-generation histamine H1 antagonist that is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects. Cetirizine hydrochloride is a medication used for the treatment of allergies, hay fever, angioedema, and hives. It is a second-generation H1-receptor antagonist antihistamine and works by blocking H1 histamine receptors. It is a major metabolite of hydroxyzine, and has the same basic side effects, including dry mouth.
+The molecule is effective in the treatment of allergic rhinitis, chronic urticaria, and pollen-induced asthma. Unlike many traditional antihistamines, it does not cause drowsiness or anticholinergic side effects.",2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
+CCCCCCCCCCCCCCCCO,"The molecule is a long chain fatty alcohol that is hexadecane substituted by a hydroxy group at position 1. It has a role as a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 16:0.
+The molecule is a 16-C fatty alcohol with the chemical formula CH3(CH2)15OH. It can be produced from the reduction of palmitic acid. Cetyl alcohol is present in a waxy white powder or flake form at room temperature, and is insoluble in water and soluble in alcohols and oils. Discovered by Chevrenl in 1913, cetyl alcohol is one of the oldest known long-chain alcohol. It may be contained in cosmetic and personal care products such as shampoos, creams and lotions. Mainly it is used as an opacifier, emulsifier, and thickening agent that alter the thickness of the liquid, and increase and stabilize the foaming capacity. Due to its water-binding property, cetyl alcohol is commonly used as an emollient that prevents drying and chapping of the skin. According to the FDA Code of Federal Regulations, cetyl alcohol is a safe synthetic fatty acid in food and in the synthesis of food components under the condition that it contain not less than 98 percent of total alcohols and not less than 94 percent of straight chain alcohols. Cetyl alcohol is also listed in the OTC ingredient list as a skin protectant for skin irritations caused by poison ivy, oak, sumac, and insect bites or stings. Cetyl alcohol is reported to be a mild skin or eye irritant.
+The molecule is a natural product found in Mikania cordifolia, Cichorium endivia, and other organisms with data available.
+The molecule is a synthetic, solid, fatty alcohol and nonionic surfactant. Cetyl alcohol is used as an emulsifying agent in pharmaceutical preparations.
+The molecule is a solid organic compound and a member of the alcohol class of compounds. Its chemical formula is CH3(CH2)15OH. At room temperature, cetyl alcohol takes the form of a waxy white solid or flakes. It belongs to the group of fatty alcohols. With the demise of commercial whaling, cetyl alcohol is no longer primarily produced from whale oil, but instead either as an end-product of the petroleum industry, or produced from vegetable oils such as palm oil and coconut oil. Production of cetyl alcohol from palm oil gives rise to one of its alternative names, palmityl alcohol.",hexadecan-1-ol
+CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO,"The molecule is an organic heteropentacyclic compound of the class of epipolythiodioxopiperazine. Isolated from Chaetomium globosum and Farrowia seminuda, it exhibits immunosuppressive activity. It has a role as an immunosuppressive agent and a Chaetomium metabolite. It is a member of indoles, an organic disulfide and an organic heteropentacyclic compound.
+The molecule is a natural product found in Chaetomium globosum and Chaetomium elatum with data available.","14-(hydroxymethyl)-3-[3-[[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione"
+CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O,"The molecule is an organic amino compound and a member of benzenes.
+The molecule is a cough suppressant that is withdrawn from the US and EU markets. Clobutinol may prolong the QT interval. In 2007, Clobutinol was determined to cause cardiac arrhythmia in some patients.","1-(4-chlorophenyl)-4-(dimethylamino)-2,3-dimethylbutan-2-ol"
+CC[C@@H]1[C@@H](O1)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],"The molecule is a 17,18-EETeTr(1-) in which the epoxy group has (17S,18R)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(S),18(R)-EETeTr.","(5Z,8Z,11Z,14Z)-16-[(2S,3R)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoate"
+CC1(CCCC2(C1=CC(=O)O2)C)C,"The molecule is a member of benzofurans.
+The molecule is a natural product found in Tagetes lucida, Cucumis melo, and other organisms with data available.","4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one"
+C1COCC[NH+]1CCCS(=O)(=O)[O-],"The molecule is a member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholino)propanesulfonic acid.
+The molecule is a natural product found in Citrus deliciosa and Citrus reticulata with data available.",3-morpholin-4-ium-4-ylpropane-1-sulfonate
+[Li+].C1=CC=C(C=C1)C(=O)[O-],"The molecule is the lithium salt form of benzoic acid with diuretic and urinary antiseptic activity. Lithium benzoate exerts natriuretic activity and disinfects the urinary tract, but has considerable toxicity.",lithium;benzoate
+CC1(CC(CC(N1[O])(C)C)NC(=O)CI)C,"The molecule is a piperidinecarboxamide that is TEMPO carrying an 2-iodoacetamido group at position 4. It has a role as a radical scavenger and a spin label. It is a member of aminoxyls, an organoiodine compound, a piperidinecarboxamide and a secondary carboxamide. It is functionally related to a 4-amino-TEMPO.",unknown
+[Fe+2],"The molecule is a divalent metal cation, an iron cation and a monoatomic dication. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite and a cofactor.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Homo sapiens with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",iron(2+)
+C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2.[Cl-],The molecule is an organic chloride salt having dibenziodolium as the counterion. It has a role as an EC 1.6.3.1. [NAD(P)H oxidase (H2O2-forming)] inhibitor and a G-protein-coupled receptor agonist. It contains a dibenziodolium.,"8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;chloride"
+C1=CC(=C(C(=C1)Cl)C2=C(C=CC=C2Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,3-dichloro-2-(2,6-dichlorophenyl)benzene"
+C(F)(F)(F)S(=O)(=O)[O-],The molecule is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of triflic acid. It is a conjugate base of a triflic acid.,trifluoromethanesulfonate
+COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],"The molecule is an organic sodium salt that is the trisodium salt of 8-methoxypyrene-1,3,6-trisulfonic acid. A highly water-soluble superpolar fluorescent probe for assaying cationic surfactants. It has a role as a fluorescent probe. It contains an 8-methoxypyrene-1,3,6-trisulfonate.","trisodium;8-methoxypyrene-1,3,6-trisulfonate"
+C1=CC2=C(C(=C1)O)NC=C2CC(C(=O)O)N,The molecule is a hydroxytryptophan substituted by a hydroxy group at position 7 on the indole ring. It has a role as a human urinary metabolite.,2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid
+Cl[Pt]Cl,The molecule is a platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has a role as a reagent and a catalyst.,dichloroplatinum
+CN1C(=O)C(=C(C=N1)S(=O)(=O)CC2=CC=CC=C2)Br,"The molecule is a solid, white, organo-halide carcinogen with a musty odor that consists for 78% of 2,2-Bis(Bromomethyl)-1,3-Propanediol. BBMP is used in industry as a flame retardant in unsaturated polyester resins, in molded products and in rigid polyurethane foam. BBMP is mutagenic and carcinogenic in animals and is reasonably anticipated to be a human carcinogen. (NCI05)",5-benzylsulfonyl-4-bromo-2-methylpyridazin-3-one
+C([C@H]([C@H](C(=O)O)O)O)O,"The molecule is an erythronic acid in which the stereocentres at positions 2 and 3 both have R-configuration (the D-enantiomer). It is a conjugate acid of a D-erythronate. It is an enantiomer of a L-erythronic acid.
+The molecule is a natural product found in Pycnandra acuminata with data available.","(2R,3R)-2,3,4-trihydroxybutanoic acid"
+C1CC(N(C1)N=O)C2=CN=CC=C2,"The molecule is a member of pyrrolidines and a member of pyridines.
+The molecule is a natural product found in Nicotiana tabacum with data available.
+The molecule is a yellow, oily liquid nitrosamine that solidifies at cold temperatures and emits toxic fumes of nitrogen oxides when heated to decomposition. Nitrosonornicotine is found in tobacco products and is likely produced by the nitrosation of nicotine during the making and smoking of tobacco products. This substance is only used in research to induce tumors in experimental animals. Exposure to nitrosonornicotine affects the liver and nitrosonornicotine is reasonably anticipated to be a human carcinogen. (NCI05)
+N'-nitrosonornicotine belongs to the family of Pyrrolidinylpyridines. These are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.",3-(1-nitrosopyrrolidin-2-yl)pyridine
+C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2-dichloro-3-phenylbenzene"
+CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,"The molecule is the ethyl ester of clofibric acid. It has a role as an anticholesteremic drug, an antilipemic drug, a geroprotector and a PPARalpha agonist. It is an aromatic ether, a member of monochlorobenzenes and an ethyl ester. It is functionally related to a clofibric acid.
+A fibric acid derivative used in the treatment of hyperlipoproteinemia type III and severe hypertriglyceridemia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p986)
+The molecule is a fibric acid derivative used in the therapy of hypertriglyceridemia and dyslipidemia. Clofibrate therapy is associated with mild and transient serum aminotransferase elevations and with rare instances of acute liver injury.
+The molecule is a natural product found in Camellia sinensis with data available.
+The molecule is an aryloxyisobutyric acid derivate with antihyperlipidemic activity. Although the exact mechanism of action has not been fully characterized, clofibrate may enhance the conversion of very-low-density lipoprotein (VLDL) to low-density lipoprotein (LDL), decreasing the production of hepatic VLDL, inhibiting cholesterol production, and increasing fecal excretion of neutral sterols.
+A fibric acid derivative used in the treatment of hyperlipoproteinemia type III and severe hypertriglyceridemia.
+A fibric acid derivative used in the treatment of HYPERLIPOPROTEINEMIA TYPE III and severe HYPERTRIGLYCERIDEMIA. (From Martindale, The Extra Pharmacopoeia, 30th ed, p986)",ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
+CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C,"The molecule is a member of 1-benzofurans.
+The molecule is a carbamate pesticide. 3-Hydroxy-carbofuran is a metabolite of Carbofuran in plants, insects and mammals.","(3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate"
+COC(=O)C1=C(C=CS1)NC(=O)CC2=CC=CS2,"The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 2-thienylacetic acid with the amino group of methyl 3-aminothiophene-2-carboxylate. It is a selective inhibitor of c-Jun N-terminal kinases (JNKs). It has a role as a c-Jun N-terminal kinase inhibitor. It is a methyl ester, a member of thiophenes and a secondary carboxamide. It is functionally related to a 2-thienylacetic acid.",methyl 3-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
+C1=C(C=C(C(=C1I)[O-])I)C[C@@H](C(=O)[O-])[NH3+],"The molecule is an alpha-amino-acid anion that is the conjugate base of 3,5-diiodo-L-tyrosine. It has a role as a human metabolite. It is a conjugate base of a 3,5-diiodo-L-tyrosine.","(2S)-2-azaniumyl-3-(3,5-diiodo-4-oxidophenyl)propanoate"
+CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,"The molecule is an antimycotic echinocandin lipopeptide, semisynthetically derived from a fermentation product of the fungus Glarea lozoyensis. Caspofungin inhibits 1,3-beta-glucan synthase, resulting in decreased synthesis of beta(1,3)-D-glucan (an essential component of the fungal cell wall), weakening of the fungal cell wall, and fungal cell wall rupture. This agent is active against Aspergillus and Candida species.","N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide"
+CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2,"The molecule is an organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid. Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. It has a role as a neurotoxin, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a phospholipid biosynthesis inhibitor and an antifungal agrochemical.",[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
+CC(C)(C(COC1=CC=CC2=C1N(C(=O)C=C2OC)C)O)O,"The molecule is a member of quinolines.
+The molecule is a natural product found in Haplophyllum griffithianum with data available.","8-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-1-methylquinolin-2-one"
+COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)OC,"The molecule is an isoquinoline alkaloid.
+The molecule is a natural product found in Annona purpurea, Annona squamosa, and Annona mucosa with data available.","4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one"
+C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O,"The molecule is a solid. (NTP, 1992)
+The molecule is a dicarboxylic acid that is the bis-chromone derivative of glycerol. It is effective as a mast cell stabilizer. It has a role as a calcium channel blocker and an anti-asthmatic drug. It is a dicarboxylic acid and a member of chromones. It is a conjugate acid of a cromoglycate(1-).
+The molecule is used in the prophylactic treatment of both allergic and exercise-induced asthma, but does not affect an established asthmatic attack.
+The molecule is a Mast Cell Stabilizer. The physiologic effect of cromolyn is by means of Decreased Histamine Release.
+The molecule is a synthetic mast cell stabilizer with anti-inflammatory activity. Cromolyn probably interferes with the antigen-mediated calcium ion influx into mast cells. This prevents mast cell degranulation, resulting in mast cell stabilization and inhibition of the release of inflammatory mediators, such as histamine and leukotrienes, which are involved in type I allergic reactions. Cromolyn also prevents inflammatory mediator release from eosinophils.
+The molecule is used in the prophylactic treatment of both allergic and exercise-induced asthma, but does not affect an established asthmatic attack.",5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
+CCC12CCC(=O)NC1CC3=C(C2)C4=C(N3)C(=CC=C4)OC,"The molecule is a chemical compound of potassium and bromine. It may be used as a flour improver, strengthening the dough and allowing higher rising, as well as in the production of malt barley. However,  its use in food products in now banned in most countries. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L635)","4a-ethyl-9-methoxy-3,4,5,10,11,11a-hexahydro-1H-pyrido[2,3-b]carbazol-2-one"
+C1=C(C=C(C(=C1O)O)SCC(C(=O)O)N)CC(C(=O)O)N,"The molecule is a tyrosine derivative.
+The molecule is therefore used in the diagnosis of melanoma and for the detection of postoperative metastases. Cysteinyldopa is believed to be formed by the rapid enzymatic hydrolysis of 5-S-glutathionedopa found in melanin-producing cells.","2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-4,5-dihydroxyphenyl]propanoic acid"
+CC(CBr)O,"The molecule is a colorless to dark brown liquid. (NTP, 1992)
+The molecule is a secondary alcohol that is propan-2-ol substituted by a bromo group at position 1. It has a role as a human metabolite. It is an organobromine compound and a secondary alcohol.",1-bromopropan-2-ol
+C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,"The molecule is an odorless colorless crystalline solid. (USCG, 1999)
+The molecule is a white crystalline solid, and chlordecone is a tan-white crystalline solid. Both chemicals are odorless. Mirex and chlordecone have not been manufactured or used in the United States since 1978. Mirex was used to control fire ants, and as a flame retardant in plastics, rubber, paint, paper, and electrical goods from 1959 to 1972. Chlordecone was used as an insecticide on tobacco, ornamental shrubs, bananas, and citrus trees, and in ant and roach traps. Mirex was sold as a flame retardant under the trade name Dechlorane, and chlordecone was also known as Kepone. Use of trade names is for identification only and does not imply endorsement by the Agency for Toxic Substances and Disease Registry, the Public Health Service, or the U.S. Department of Health and Human Services.
+The molecule is an organochlorine compound with insecticidal activity. It has a role as a persistent organic pollutant and an insecticide. It is an organochlorine compound and a cyclic ketone.
+The molecule is a very stable, colorless, odorless, synthetic chlorinated polycyclic hydrocarbon that is a degradation product of Mirex. Chlordecone has been used as an insecticide on bananas, non-bearing citrus trees, tobacco, lawns and flowers. Exposure to this substance causes neurological symptoms, such as tremors and slurred speech. Chlordecone is reasonably anticipated to be a human carcinogen based on evidence of carcinogenicity in experimental animals. (NCI05)
+The molecule is a manufactured insecticide also known as Kepone. It was used mainly on tobacco, ornamental shrubs, bananas, and citrus trees, and in ant and roach traps. However, its use was banned in 1975 due to its toxicity and nature as a persistent organic pollutant. (L601, L602). The LC50 (LC = lethal concentration) is 0.022Р0.095 mg/kg for blue gill and trout. Kepone bioaccumulates in animals by a factors up to a million-fold. Workers with repeated exposure suffer severe convulsions resulting from degradation of the synaptic junctions.
+A highly chlorinated polycyclic hydrocarbon insecticide whose large number of chlorine atoms makes it resistant to degradation. It has been shown to be toxic to mammals and causes abnormal cellular changes in laboratory animals.","1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.02,6.03,9.04,8]decan-5-one"
+C1=CC(=S)N(C=C1)[O-].C1=CC(=S)N(C=C1)[O-].[Zn+2],"The molecule is a coordination complex of the zinc ion and pyrithione, a derivative of the naturally occurring antibiotic aspergillic acid with antimicrobial, antifungal and anti-seborrheic effects. Although the exact mechanism of action remains to be fully elucidated, pyrithione zinc appears to interfere with the membrane transport of ions and metabolites, ultimately leading to a loss of metabolic control. In addition, this agent causes an influx of copper, leading to a reduction in the activity of iron-sulphur proteins resulting in growth inhibition.",zinc;1-oxidopyridine-2-thione
+C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\N)/C#N)\C#N)/N,"The molecule is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is an enamine, an aryl sulfide, a substituted aniline and a dinitrile.
+The molecule is a direct inhibitor of the mitogen-activated protein-kinase kinase family members, MEK-1 and MEK-2.","(2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile"
+CC(CC1=CC=CC=C1)N,"Colored liquid with an amine odor. Used as a pharmaceutical, a central nervous system stimulant. (EPA, 1998)
+The molecule is one of the more restricted controlled drugs. It was previously used for a large variety of conditions and this changed until this point where its use is highly restricted. Amphetamine, with the chemical formula alpha-methylphenethylamine, was discovered in 1910 and first synthesized by 1927. After being proven to reduce drug-induced anesthesia and produce arousal and insomnia, amphetamine racemic mix was registered by Smith, Kline and French in 1935. Amphetamine structure presents one chiral center and it exists in the form of dextro- and levo-isomers. The first product of Smith, Kline and French was approved by the FDA on 1976.  During World War II, amphetamine was used to promote wakefulness in the soldiers. This use derived into a large overproduction of amphetamine and all the surplus after the war finalized ended up in the black market, producing the initiation of the illicit abuse.
+The molecule is a Central Nervous System Stimulant. The physiologic effect of amphetamine is by means of Central Nervous System Stimulation.
+The molecule is a natural product found in Senegalia berlandieri with data available.
+The molecule is a synthetic substance related to natural sympathomimetic amines. Amphetamine appears to exert its central nervous system (CNS) and peripheral effects indirectly by inducing the release of biogenic amines from their storage sites in nerve terminals. This agent is a commonly abused psychostimulant drug, which may be snorted, taken orally, smoked, or injected.  Amphetamine induces psychologic dependence which is manifested by elevated mood, increased wakefulness, concentration, physical performance and a feeling of well-being. With sustained use, the effects of tachycardia and enhanced alertness diminish while psychotoxic effects such as hallucinations and delusions may occur. (NCI04)
+The molecule is a chiral compound. The racemic mixture can be divided into its optical antipodes: levo- and dextro-amphetamine. Amphetamine is the parent compound of its own structural class, comprising a broad range of psychoactive derivatives, e.g., MDMA (Ecstasy) and the N-methylated form, methamphetamine. Amphetamine is a homologue of phenethylamine.
+The molecule is also a drug of abuse and a psychotomimetic. The l- and the d,l-forms are included here. The l-form has less central nervous system activity but stronger cardiovascular effects. The d-form is DEXTROAMPHETAMINE.",1-phenylpropan-2-amine
+C1=CC(=CC=C1C(=O)[O-])F,The molecule is a fluorobenzoate that is the conjugate base of 4-fluorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It is functionally related to a benzoate. It is a conjugate base of a 4-fluorobenzoic acid.,4-fluorobenzoate
+C(C(C(=O)O)N)C(=O)NCC(=O)O,"The molecule is a natural product found in Ceramium virgatum and Ceramium rubrum with data available.
+The molecule is a N-acyl-amino acid.",2-amino-4-(carboxymethylamino)-4-oxobutanoic acid
+C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+],"The molecule is a colorless to light amber solid with a a slight odor. Mixes with water. (USCG, 1999)
+The molecule is a dithiocarbamate salt that is the disodium salt of ethylenebis(dithiocarbamic acid). A fungicide, algicide and bactericide used on various crops including on cotton, capsicums, onions and rice crops, it is considered to be a carcinogen, so is not licensed for use within the European Union. Mixing nabam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an organic sodium salt. It contains an ethylenebis(dithiocarbamate).",disodium;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
+CC/C(=C(/CC)\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)OP(=O)(O)O,"The molecule is an odorless off-white crystalline powder. (NTP, 1992)
+The molecule is an aryl phosphate. It is functionally related to a diethylstilbestrol.
+The molecule is the diphosphate ester of a synthetic, nonsteroidal form of estrogen. A well-known teratogen and carcinogen, diethylstilbestrol inhibits the hypothalamic-pituitary-gonadal axis, thereby blocking the testicular synthesis of testosterone, lowering plasma testosterone, and inducing a chemical castration.",[4-[(E)-4-(4-phosphonooxyphenyl)hex-3-en-3-yl]phenyl] dihydrogen phosphate
+C(CNC(=S)[S-])NC(=S)[S-].[Mn+2],"The molecule is a yellow powder or crystalline solid. It is denser than water. Contact may irritate skin, eyes and mucous membranes. It may be toxic by ingestion. Likely to generate heat spontaneously upon exposure to air or water. May be sufficient to ignite the material. Maneb is used as a fungicide. Formulations of Maneb include mixing it with many other chemicals such as sulfur, zinc oxide and others to desensitize it. This is done to make it easer for application.
+The molecule is a foliate fungicide and is a polymeric complex of manganese with the ethylene bis(dithiocarbamate) anionic ligand to control a wide range of diseases including blight, leaf spot, rust, downy mildew and scab. Its mode of action is non-specific with protective action.",manganese(2+);N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
+CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC,"Thiophanate ethyl appears as colorless crystals. Non corrosive.
+The molecule is a member of the class of thioureas that is the diethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal drug. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It is functionally related to a 1,2-phenylenediamine.",ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
+CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O,The molecule is any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(alpha1->3)-N-acetyl-D-galactosamine units. It has a role as a hematologic agent and an anticoagulant. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It is functionally related to a dermatan. It is a conjugate acid of a dermatan sulfate polyanion.,"(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid"
+CC1(CC(C(N1[O])(C)C)CN)C,"The molecule is a member of aminoxyls, a member of pyrrolidines and a primary amine. It is functionally related to a PROXYL.",unknown
+[C@@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O,The molecule is a hexaric acid resulting from formal oxidative ring cleavage of allose. It is a conjugate acid of an allarate(1-).,"(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioic acid"
+COP(=O)(OC)OC=C(Cl)Cl,"The molecule is absorbed onto a dry carrier.
+The molecule is an insecticide that is a dense colorless liquid. It has a sweetish smell and readily mixes with water. Dichlorvos used in pest control is diluted with other chemicals and used as a spray. It can also be incorporated into plastic that slowly releases the chemical. Dichlorvos is used for insect control in food storage areas, green houses, and barns, and control of insects on livestock. It is not generally used on outdoor crops. Dichlorvos is sometimes used for insect control in workplaces and in the home. Veterinarians use it to control parasites on pets.
+The molecule is an alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anthelminthic drug, an EC 3.1.1.8 (cholinesterase) inhibitor, an antibacterial agent and an antifungal agent. It is an alkenyl phosphate, a dialkyl phosphate, an organophosphate insecticide and an organochlorine acaricide.
+The molecule is a drug of the organophosphate class, frequently used as an insecticide for the control of  indoor pests and for the protection of stored products from insect infestations. The compound has been available on the market since 1961 and its use is a controversial topic due to environmental and health concerns. Dichlorvos is found in urban waterways and its toxicity may impact humans, leading to poisoning, neurotoxicity, and cancer.
+The molecule is an insecticide used on crops, animals, and in pest-strips. Acute (short-term) and chronic (long-term) exposures of humans to dichlorvos results in the inhibition of an enzyme, acetylcholinesterase, with neurotoxic effects including perspiration, vomiting, diarrhea, drowsiness, fatigue, headache, and at high concentrations, convulsions, and coma. No information is available on the reproductive, developmental, or carcinogenic effects of dichlorvos on humans. A study by the National Toxicology Program (NTP) reported an increased incidence of tumors of the pancreas, mammary glands, and forestomach in animals. EPA has classified dichlorvos as a Group B2, probable human carcinogen.
+The molecule is a synthetic organophosphate acetylcholinesterase inhibitor and probable mutagen, neurotoxin, and reproduction toxicant that is used as a pesticide. It is characterized as a volatile pale-yellow clear liquid, and exposure occurs by inhalation, ingestion, or contact.
+The molecule is used as a household and public health fumigant, for crop protection and as an anthelmintic in animal feeds.Dichlorvos or 2,2-dichlorovinyl dimethyl phosphate (DDVP) is a highly volatile organophosphate, widely used as a insecticide to control household pests, in public health, and protecting stored product from insects. It is effective against mushroom flies, aphids, spider mites, caterpillars, thrips, and whiteflies in greenhouse, outdoor fruit, and vegetable crops. (Wikipedia) 
+
+Dichlorvos has been shown to exhibit neurotransmitter and relaxant functions (A7732, A7733).
+An organophosphorus insecticide that inhibits ACETYLCHOLINESTERASE.","2,2-dichloroethenyl dimethyl phosphate"
+CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O,"The molecule is a natural product found in Acanthochlamys bracteata with data available.
+The molecule is one of a group of at least eight Amatoxins found in several genera of poisonous mushrooms, most notably Amanita phalloides and several other members of the genus Amanita, as well as some Conocybe, Galerina and Lepiota mushroom species. (L1774)","2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid"
+CC(C)NC(C)CC1=CC2=C(C=C1)OCO2,"The molecule is the virus that causes acquired immune deficiency syndrome (AIDS). MDI-P is also a potential therapeutic agent for the treatment of the symptoms of cystic fibrosis (""CF"").","1-(1,3-benzodioxol-5-yl)-N-propan-2-ylpropan-2-amine"
+CCC(C)C(C(=O)O)NC(=O)C,The molecule is an isoleucine derivative that is the N-acetyl derivative of isoleucine. It has a role as a human metabolite.,2-acetamido-3-methylpentanoic acid
+CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C,"The molecule is a peptide ergot alkaloid.
+The molecule is used as a vasoconstrictor, specifically for the therapy of MIGRAINE DISORDERS.","N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide"
+C1=C(N=C2C(=NC(=NC2=N1)N)N)C=O,"The molecule is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is a member of pteridines, a primary amino compound and a heteroarenecarbaldehyde.","2,4-diaminopteridine-6-carbaldehyde"
+CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC,"The molecule is a multi-kinase inhibitor that is used in the therapy of advanced or metastatic medullary thyroid cancer. Vandetanib therapy is commonly associated with transient elevations in serum aminotransferase during therapy, but has not been linked to cases of clinically apparent acute liver injury with jaundice.
+The molecule is a quinazoline that is 7-[(1-methylpiperidin-4-yl)methoxy]quinazoline bearing additional methoxy and 4-bromo-2-fluorophenylamino substituents at positions 6 and 4 respectively. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is an aromatic ether, a secondary amine, a member of quinazolines, a member of piperidines, an organobromine compound and an organofluorine compound.
+The molecule is an oral once-daily kinase inhibitor of tumour angiogenesis and tumour cell proliferation with the potential for use in a broad range of tumour types.  On April 6 2011, vandetanib was approved by the FDA to treat nonresectable, locally advanced, or metastatic medullary thyroid cancer in adult patients.
+The molecule is a Kinase Inhibitor. The mechanism of action of vandetanib is as a Protein Kinase Inhibitor.",N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
+C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@]4(C2=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)([C@@H](C[C@@H](C3(C)C)OC(=O)C6=CC=C(C=C6)O)O)C,"The molecule is a pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a benzoate ester, a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is functionally related to a maprounic acid and a 4-hydroxybenzoic acid.","(4aS,6aS,6bR,8aS,10S,12R,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)N)CO)O)O,"The molecule is an O-glycosyl-L-serine having N-acetyl-beta-D-glucosaminyl as the glycosyl component. It is a non-proteinogenic L-alpha-amino acid, an O-glycosyl-L-serine and a monosaccharide derivative.","(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminopropanoic acid"
+CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,The molecule is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It is functionally related to an octadecanoic acid.,[(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+C[C@H](C(=O)O)NCCS(=O)(=O)O,"The molecule is a derivative of L-alanine having a 2-sulfoethyl group attached to the alpha-nitrogen. It is a D-alanine derivative, a D-alpha-amino acid and an organosulfonic acid. It is functionally related to a taurine. It is a conjugate acid of a tauropinate(1-).",(2R)-2-(2-sulfoethylamino)propanoic acid
+CC(C)CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,"The molecule is a member of methoxybenzenes and a member of phenols.
+The molecule is a natural product found in Capsicum annuum var. annuum, Capsicum annuum, and Phylica pubescens with data available.",N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide
+COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O,"The molecule is a member of the class of dihydrochalcones that is dihydrochalcone substituted by 2-hydroxybenzyl groups at positions 3 and 5, hydroxy groups at positions 2 and 4 and a methoxy group at position 6. Isolated from the roots of Uvaria acuminata and Uvaria chamae, it exhibits cytotoxicity towards human promyelocytic leukemia HL-60 cells. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of dihydrochalcones, a member of resorcinols and a monomethoxybenzene.
+The molecule is a natural product found in Uvaria chamae, Uvaria kirkii, and other organisms with data available.","1-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one"
+CC[C@@]1(C[C@H]([C@]2([C@@H]3C(=O)CC[C@@]3(CCC2C)[C@H]([C@@H]1O)C)C)OC(=O)CSC4=NNC(=N4)N)C,"The molecule is an azole derivative of pleuromutilin, an antibacterial agent that inhibits protein synthesis by binding to bacterial ribosomes. Azamulin is a highly selective inhibitor of cytochrome P450 3A4 (CYP3A4).","[(1S,2R,3S,4R,6R,7R,8R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate"
+CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C.OP(=O)(O)O,"The molecule is an organoammonium phosphate. It is functionally related to a disopyramide.
+The molecule is a class Ia antiarrhythmic agent with cardiac depressant properties. Disopyramide phosphate exerts its actions by blocking both sodium and potassium channels in cardiac membrane during phase 0 of the action potential. This slows the impulse conduction through the AV node and prolongs the duration of the action potential of normal cardiac cells in atrial and ventricular tissues. Disopyramide prolongs the QT interval and causes a widening of the QRS complex. It also possesses some anticholinergic and local anaesthetic properties. Disopyramide phosphate is used in the treatment of supraventricular tachycardia.
+A class I anti-arrhythmic agent (one that interferes directly with the depolarization of the cardiac membrane and thus serves as a membrane-stabilizing agent) with a depressant action on the heart similar to that of guanidine. It also possesses some anticholinergic and local anesthetic properties.",4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;phosphoric acid
+CC1(CC(=CC(=O)C1)OC(=O)N(C)C)C,"The molecule is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795)","(5,5-dimethyl-3-oxocyclohexen-1-yl) N,N-dimethylcarbamate"
+CC(C)CCO,"The molecule is a colorless liquid with a mild, choking alcohol odor. Less dense than water, soluble in water. Hence floats on water. Produces an irritating vapor. (USCG, 1999)
+The molecule is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a primary alcohol, a volatile organic compound and an alkyl alcohol. It derives from a hydride of an isopentane.
+The molecule is a natural product found in Aloe africana, Psidium guajava, and other organisms with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",3-methylbutan-1-ol
+C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O,"The molecule is a C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has a role as an anti-allergic agent and an anti-inflammatory drug. It is a fluorinated steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a 17alpha-hydroxy steroid, a 16alpha-hydroxy steroid, a C21-steroid hormone, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
+The molecule is a corticosteroid used to treat various inflammatory conditions in the body from allergic rhinitis to acute exacerbations of multiple sclerosis. Triamcinolone can be used as a one time adjunct treatment of osteoarthritic knee pain, or first line as a topical treatment of corticosteroid responsive dermatoses. Triamcinolone is more commonly seen in the forms triamcinolone hexacetonide, triamcinolone acetonide, and triamcinolone diacetate.  Triamcinolone was granted FDA approval on 3 December 1957. In October 2021, a suspension of triamcinolone acetonide was approved for suprachoroidal injection - the first suprachoroidal injection to receive FDA approval - for the treatment of patients with macular edema associated with uveitis.
+The molecule is a Corticosteroid. The mechanism of action of triamcinolone is as a Corticosteroid Hormone Receptor Agonist.
+The molecule is a synthetic glucocorticoid with anti-inflammatory and immunomodulating properties. Upon cell entry, triamcinolone binds to and activates the glucocorticoid receptor, which leads to translocation of the ligand-receptor complex to the nucleus and induces expression of glucocorticoid-responsive genes such as lipocortins. Lipocortins inhibit phospholipase A2, thereby blocking the release of arachidonic acid from membrane phospholipids and preventing the synthesis of prostaglandins and leukotrienes, both mediators of inflammation. In addition, pro-inflammatory cytokine production, including interleukin (IL)-1and IL-6, and the activation of cytotoxic T-lymphocytes is also inhibited. T-cells are prevented from making IL-2 and proliferating. This agent also decreases the number of circulating lymphocytes, induces cell differentiation, and stimulates apoptosis through increasing Ikappa-B expression and curtailing activation of nuclear factor (NF)kappa-B.
+A glucocorticoid given, as the free alcohol or in esterified form, orally, intramuscularly, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated.
+A glucocorticoid given, as the free alcohol or in esterified form, orally, intramuscularly, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. (From Martindale, The Extra Pharmacopoeia, 30th ed, p739)","(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
+CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C,"The molecule is a kaurane diterpenoid.
+The molecule is a natural product found in Aconitum napellus, Delphinium leroyi, and other organisms with data available.","11-ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol"
+C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,"The molecule is a viscous orange liquid. Used for coloring of cotton, wool and cellulose acetate.
+The molecule is an ortho- and peri-fused polycyclic arene.","hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaene-8,19-dione"
+C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O.Cl,"The molecule is a primary amine.
+The molecule is the hydrochloride salt form of ritodrine, a phenethylamine derivative with tocolytic activity. Ritodrine hydrochloride binds to and activates beta-2 adrenergic receptors of myocytes in the uterine myometrium, which results in decreased intensity and frequency of uterine contraction. Specifically, ritodrine hydrochloride probably activates adenyl cyclase, thereby increasing production of cyclic adenosine monophosphate (cAMP), which in turn enhancing the efflux of calcium from vascular smooth muscle cells. A lack of intracellular calcium prevents uterine myometrial contraction. In addition, this agent may directly inactivate myosin light chain kinase, a critical enzyme necessary for the initiation of muscle contractions.
+An adrenergic beta-2 agonist used to control PREMATURE LABOR.","4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol;hydrochloride"
+CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl,"The molecule is a white solid. Used as a selective herbicide.
+The molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has a role as a herbicide and an agrochemical. It is a dichlorobenzene, a terminal acetylenic compound and a member of benzamides.
+The molecule is a residual herbicide for use in a wide range of crops to control annual and perennial grasses and some broad-leaved weeds. It is selective and systemically absorbed by roots and translocated into the plant.","3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide"
+CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NN3CCCCCC3,"The molecule is a sulfonamide.
+The molecule is one of the sulphonamide-derived oral antidiabetic drugs. It inhibits the uptake of bile acids into isolated rat hepatocytes. However it inhibits taurocholate uptake only in the absence of sodium ions. Glisoxepide uptake could be further inhibited by blockers of the hepatocellular monocarboxylate transporter, by the loop diuretic bumetanide, by 4,4'-diisothiocyano-2,2'-stilbenedisulfonate (DIDS) and by sulphate.  These results are consistent with the transport of glisoxepide via the transport system for the unconjugated bile acid cholate.
+The molecule is a second-generation sulfonylurea with antihyperglycemic activity. Like other second-generation compounds, glisoxepide exerts greater binding affinity than the first-generation compounds. Glisoxepide shows peroxisome proliferator-activated receptor (PPAR) gamma agonistic activity, has a short half-life and is excreted in both the bile and urine.","N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide"
+CCN1C(=O)C(NC1=O)C2=CC=CC=C2,"The molecule is an imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective. It has a role as an anticonvulsant.
+The molecule is a hydantoin derivative and anticonvulsant. Ethotoin exerts an antiepileptic effect without causing general central nervous system depression. The mechanism of action is probably very similar to that of phenytoin. The latter drug appears to stabilize rather than to raise the normal seizure threshold, and to prevent the spread of seizure activity rather than to abolish the primary focus of seizure discharges. Ethotoin is no longer  commonly used.
+The molecule is an Anti-epileptic Agent. The physiologic effect of ethotoin is by means of Decreased Central Nervous System Disorganized Electrical Activity.
+The molecule is a hydantoin anticonvulsant with anti-epileptic activity. The mechanism of action is not completely known, but is thought to be fairly similar to phenytoin. Ethotoin influences synaptic transmission by altering sodium and calcium ion influx across neuronal membranes in the repolarization, depolarization, and membrane stability phase and interferes with the calcium uptake in presynaptic terminals. This inhibits neuronal firing and results in the stabilization of neuronal membranes, thereby preventing the spread of seizure activity at the motor cortex.
+The molecule is a hydantoin derivative and anticonvulsant. Ethotoin exerts an antiepileptic effect without causing general central nervous system depression. The mechanism of action is probably very similar to that of phenytoin. The latter drug appears to stabilize rather than to raise the normal seizure threshold, and to prevent the spread of seizure activity rather than to abolish the primary focus of seizure discharges. Ethotoin is no longer  commonly used.","3-ethyl-5-phenylimidazolidine-2,4-dione"
+[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O,"The molecule is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Populus tremula, Lotus creticus, and other organisms with data available.
+A sugar acid derived from D-glucose in which both the aldehydic carbon atom and the carbon atom bearing the primary hydroxyl group are oxidized to carboxylic acid groups.","(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid"
+C1=CC(=C2C=CNC2=C1)C=O,The molecule is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has a role as an algal metabolite. It is a member of indoles and a heteroarenecarbaldehyde.,1H-indole-4-carbaldehyde
+CCCCC(C1=CC=CC=C1)O,"The molecule is a member of benzenes.
+The molecule is a natural product found in Vincetoxicum glaucescens, Ligusticum striatum, and Ligusticum chuanxiong with data available.",1-phenylpentan-1-ol
+CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1([C@]4(C)CO)OC(=O)C)O)C,The molecule is a phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively. It is a phorbol ester and a tertiary alpha-hydroxy ketone.,"[(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate"
+CC(=C)[C@@H]1[C@@H]([C@H]2[C@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9C8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O,"The molecule is a tremorgenic mycotoxin and neurotoxin found on ryegrass. It is produced by certain species of Aspergillus, Claviceps, and Penicillium. Penicillium crustosum in particular is a common foodborne fungus that causes spoilage in a wide variety of foods, including meat, cereals, nuts, cheese, eggs, fruit, and processed and refrigerated foods. Tremorgenic mycotoxins affect central nervous system activity and have been implicated in a number of neurologic diseases of horses and cattle collectively known as ""staggers syndromes"". (L1959, A2989)","(1S,2R,5S,6R,8S,9S,10R,12S,15R,16S,25R,27S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol"
+CC(OC(=O)C)OC(=O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C3=CC=CO3)COC(=O)N,"The molecule is a second generation semi-synthetic cephalosporin and a beta-lactam antibiotic with bactericidal activity. Cefuroxime's effect is dependent on its binding to penicillin-binding proteins (PBPs) located in the bacterial cytoplasmic membrane. Binding results in the inhibition of the transpeptidase enzymes, thereby preventing cross-linking of the pentaglycine bridge with the fourth residue of the pentapeptide and interrupting consequent synthesis of peptidoglycan chains. As a result, cefuroxime inhibits bacterial septum and cell wall synthesis formation.",1-acetyloxyethyl 3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
+COC1=C(C=CC(=C1OC)O)C2=CC3=C(C=C(C=C3)O)OC2,"The molecule is an ether and a member of flavonoids.
+The molecule is a natural product found in Lespedeza cyrtobotrya with data available.","3-(4-hydroxy-2,3-dimethoxyphenyl)-2H-chromen-7-ol"
+C1=C(C(=O)NC(=O)N1)F,"The molecule is a white to nearly white crystalline powder; practically odorless. Used as an anti neoplastic drug, chemosterilant for insects. (EPA, 1998)
+The molecule is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It is functionally related to a uracil.
+The molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid.
+The molecule is a Nucleoside Metabolic Inhibitor. The mechanism of action of fluorouracil is as a Nucleic Acid Synthesis Inhibitor.
+The molecule is a pyrimidine analogue used as an antineoplastic agent to treat multiple solid tumors including colon, rectal, breast, gastric, pancreatic, ovarian, bladder and liver cancer. Fluorouracil is associated with a low rate of transient serum aminotransferase elevations during therapy and has been implicated in rare cases of clinically apparent acute liver injury.
+The molecule is a natural product found in Alpinia blepharocalyx, Alpinia roxburghii, and other organisms with data available.
+The molecule is an antimetabolite fluoropyrimidine analog of the nucleoside pyrimidine with antineoplastic activity. Fluorouracil and its metabolites possess a number of different mechanisms of action. In vivo, fluoruracil is converted to the active metabolite 5-fluoroxyuridine monophosphate (F-UMP); replacing uracil, F-UMP incorporates into RNA and inhibits RNA processing, thereby inhibiting cell growth. Another active metabolite, 5-5-fluoro-2'-deoxyuridine-5'-O-monophosphate (F-dUMP), inhibits thymidylate synthase, resulting in the depletion of thymidine triphosphate (TTP), one of the four nucleotide triphosphates used in the in vivo synthesis of DNA. Other fluorouracil metabolites incorporate into both RNA and DNA; incorporation into RNA results in major effects on both RNA processing and functions.
+The molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid. 
+The molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the THYMIDYLATE SYNTHETASE conversion of deoxyuridylic acid to thymidylic acid.","5-fluoro-1H-pyrimidine-2,4-dione"
+CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F,"The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a 2-(diethylamino)ethyl group, 2-fluorophenyl group and chloro group at positions 1, 5 and 7, respectively. It is a partial agonist of GABAA receptors and used for the treatment of insomnia. It has a role as a sedative, an anticonvulsant, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, an organochlorine compound, a member of monofluorobenzenes and a tertiary amino compound.
+A benzodiazepine derivative used mainly as a hypnotic.
+The molecule is a Benzodiazepine.
+The molecule is an orally available benzodiazepine used for therapy of insomnia. As with most benzodiazepines, flurazepam therapy has not been associated with serum aminotransferase or alkaline phosphatase elevations; clinically apparent liver injury from flurazepam has been reported, but is very rare.
+The molecule is a member of the benzodiazepines and a long-acting depressor of the central nervous system (CNS) with sedative and hypnotic effects. Flurazepam binds to a specific site on the benzodiazepine-gamma-aminobutyric acid (GABA)-A-chloride ionophore receptor complex located on the neuronal membrane. Binding causes an allosteric modification of the receptor thereby enhancing the affinity of GABA to the receptor leading to an increase in the frequency of chloride-channel opening events, which leads to an increase in chloride ion conductance, neuronal hyperpolarization, inhibition of the action potential, and a decrease in neuronal excitability. By modulating binding of the GABA inhibitory neurotransmitter to GABA-A receptors in the ascending reticular activating system, flurazepam blocks arousal of the cortical and limbic system, thereby exerting its sedative and hypnotic effect.
+The molecule is only found in individuals that have used or taken this drug. It is a benzodiazepine derivative used mainly as a hypnotic. [PubChem]Flurazepam binds to an allosteric site on GABA-A receptors. Binding potentiates the action of GABA on GABA-A receptors by opening the chloride channel within the receptor, causing chloride influx and hyperpolarization.
+A benzodiazepine derivative used mainly as a hypnotic.","7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one"
+C1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)N=O,"The molecule is a member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by phenyl and nitroso groups respectively. It is a nitroso compound and an imidazopyridine.","3-nitroso-2-phenylimidazo[1,2-a]pyridine"
+CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O,A non-penetrating amino reagent (commonly called SITS) which acts as an inhibitor of anion transport in erythrocytes and other cells.,5-acetamido-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
+C(=O)([O-])P(=O)([O-])[O-],The molecule is the trianion resulting from the removal of three protons from phosphonoformic acid. It is a conjugate base of a phosphonoformic acid and a phosphonoformate(2-).,phosphonatoformate
+COC1=CC=CC(=C1)C(=O)[O-],The molecule is a methoxybenzoate that is the conjugate base of 3-methoxybenzoic acid resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-methoxybenzoic acid.,3-methoxybenzoate
+C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,"The molecule is a by-product of the normal industrial chemical processes such as PVC recycling activities, Aluminum refining operations, metal-chlorinated solvent degreasing operations and many others. These materials are known to be highly toxic and when released to the environment are extremely persistent.
+The molecule is an organochlorine compound.","1,2,3,4,5-pentachloro-6-(1,2,2-trichloroethenyl)benzene"
+CC1=CC2=C(C=C1O)NC3=CC=CC=C32,"The molecule is a member of carbazoles.
+The molecule is a natural product found in Clausena vestita, Clausena anisata, and other organisms with data available.",3-methyl-9H-carbazol-2-ol
+CC1CCC(C(=O)C1)C(=C)C,"The molecule is a p-menthane monoterpenoid.
+The molecule is a natural product found in Mentha, Pelargonium vitifolium, and other organisms with data available.",5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
+CC1=[NH+]C=C(C(=C1O)C=O)CO,The molecule is a pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a pyridinium ion and a vitamin B6. It is a conjugate acid of a pyridoxal.,3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium-4-carbaldehyde
+CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],"The molecule is an odorless white powder. (NTP, 1992)
+The molecule is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a broad-spectrum fungicide and bird and animal repellent that is also used to accelerate the vulcanisation of rubber. It has a role as an apoptosis inducer and an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a zinc(2+) and a dimethyldithiocarbamate. It is functionally related to a dimethyldithiocarbamic acid.",unknown
+CC[C@@H]1[C@@H](O1)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,"The molecule is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid with (19S,20R)-configuration. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid.","(4Z,7Z,10Z,13Z,16Z)-18-[(2S,3R)-3-ethyloxiran-2-yl]octadeca-4,7,10,13,16-pentaenoic acid"
+C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)[O-],The molecule is a monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is a conjugate base of a naptalam.,2-(naphthalen-1-ylcarbamoyl)benzoate
+C[N+](C)(C)CCCCCC[N+](C)(C)C,"The molecule is a quaternary ammonium salt.
+The molecule is poorly absorbed from the gastrointestinal tract and does not cross the blood-brain barrier. It has been used for a variety of therapeutic purposes including hypertension but, like the other ganglionic blockers, it has been replaced by more specific drugs for most purposes, although it is widely used a research tool.
+The molecule is poorly absorbed from the gastrointestinal tract and does not cross the blood-brain barrier. It has been used for a variety of therapeutic purposes including hypertension but, like the other ganglionic blockers, it has been replaced by more specific drugs for most purposes, although it is widely used a research tool.",trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
+CCCCCCC1=C(C=C(C=C1)O)O,"P-hexylresorcinol appears as pale-yellow viscous liquid (that becomes solid on standing at room temperature) or a peach colored powder. Pungent faintly fatty odor. Sharp astringent taste. (NTP, 1992)
+The molecule is a member of resorcinols.
+The molecule is a substituted dihydroxybenzene. It exhibits antiseptic, anthelmintic, and local anesthetic properties. It can be found in topical applications for minor skin infections and in oral solutions or throat lozenges for pain relief and first aid antiseptic.  The compound may also be used commonly in various commercial cosmetic anti-aging creams while ongoing studies research the possibility of using hexylresorcinol as an anti-cancer therapy - indications all of which require further study and testing at the current moment.
+The molecule is a substituted phenol with bactericidal, antihelminthic and potential antineoplastic activities. Hexylresorcinol is used as an antiseptic in mouthwashes and skin wound cleansers. Hexylresorcinol may also inhibit oxidative DNA damage by enhancing the activity of antioxidant enzymes, including glutathione peroxidase and glutathione reductase, which facilitate scavenging reactive oxygen molecules by glutathione (GSH).
+The molecule is a food additive for prevention of enzymic browning in shrimp and fruits
+
+The molecule is a benzene ring bearing two hydrocyl groups at positions 1 and 3.
+A substituted dihydroxybenzene used topically as an antiseptic for the treatment of minor skin infections.","4-hexylbenzene-1,3-diol"
+CC(C)CCCCCCCCCCCCC(=O)O,"The molecule is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 14. It is a biomarker for rheumatoid arthritis. It has a role as a biomarker and a mammalian metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid, a long-chain fatty acid and a fatty acid 16:0. It is functionally related to a pentadecanoic acid. It is a conjugate acid of a 14-methylpentadecanoate.
+The molecule is a natural product found in Myrmekioderma rea, Xestospongia muta, and other organisms with data available.",14-methylpentadecanoic acid
+CN1CCC2=CC3=C(C(=C2C1)OC)OCO3,"The molecule is a member of isoquinolines.
+The molecule is a natural product found in Corydalis heterocarpa var. japonica, Corydalis ochotensis, and Corydalis ophiocarpa with data available.","4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline"
+CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)O)CC3=CC=C(C=C3)Cl,"The molecule is a member of the class of indoles that is 1H-indole substituted by a isopropyl group at position 5, a tert-butylsulfanediyl group at position 3, a 4-chlorobenzyl group at position 1 and a 2-carboxy-2-methylpropyl group at position 2. It acts as an inhibitor of arachidonate 5-lipoxygenase. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent and a leukotriene antagonist. It is an aryl sulfide, a member of indoles, a monocarboxylic acid and a member of monochlorobenzenes.
+The molecule is an experimental inhibitor of leukotriene synthesis.","3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid"
+CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],"The molecule is a C-nitro compound.
+The molecule is a dinitroaniline herbicide used as a plant growth regulator on flue-cured and air-cured tobacco. In studies using laboratory animals, butralin generally has been shown to be of low acute toxicity. It has been placed in Toxicity Category III for effects via the oral route of exposure and eye irritation, and Toxicity Category IV for the dermal and inhalation routes. The carcinogenicity classification for butralin has been not determined.","N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline"
+CC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)OC,"The molecule is an ether and a member of flavonoids.
+The molecule is a natural product found in Leptospermum scoparium with data available.","5-hydroxy-7-methoxy-6-methyl-2-phenyl-2,3-dihydrochromen-4-one"
+CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N,"The molecule is a sulfonamide formed by condensation of the carboxylic group of 4-chloro-3-sulfamoylbenzoic acid with the amino group of 2-methyl-2,3-dihydro-1H-indol-1-amine. It has a role as an antihypertensive agent and a diuretic. It is a member of indoles, an organochlorine compound and a sulfonamide. It is functionally related to a benzamide.
+The molecule is hypertension. Characterized by an office blood pressure of ≥140/90, hypertension is pervasive and impacts an estimated 25% of adults globally. Treatment for hypertension should include a number of lifestyle changes (ie. reduced sodium intake) along with pharmacotherapy - it should be noted that treatment with several antihypertensive agents may be required in order to achieve blood pressure targets.  Thiazide-like diuretics such as indapamide are a valuable tool for the treatment of hypertension and continue to grow in popularity, falling behind only ACE inhibitors in terms of prescription frequency. When compared to [hydrochlorothiazide] (another commonly prescribed diuretic), indapamide has been shown to be superior at lowering systolic blood pressure, reducing left ventricular mass index, lowering oxidative stress, inhibiting platelet aggregation, and reducing microalbuminuria associated with diabetes. Interestingly, unlike thiazide diuretics, several sources suggest that indapamide is not associated with glucose or lipid disturbances.   Indapamide is characterized by both a methylindoline and a sulfamoyl chlorobenzamide functional group, with the former being largely responsible for the molecule’s lipid solubility.
+The molecule is a Thiazide-like Diuretic. The physiologic effect of indapamide is by means of Increased Diuresis.
+The molecule is an indole derivative of chlorosulphonamide and a sulfamyl diuretic with antihypertensive activity. Indapamide may interact directly with the subunits of delayed rectifier potassium channels, thereby blocking both slow and rapid K+ (IKs and IKr) currents through the channels. Through the homeostasis mechanism in balancing total ion concentration (Ca++, Na+), it reduces vascular hyperreactivity and peripheral and arterial vascular resistance, possibly by inhibiting transmembrane ionic influx, probably calcium ions, and stimulating prostaglandin E2 synthesis, thereby causing vasodilatation. Indapamide exerts its diuretic effect by inhibiting reabsorption of sodium and chloride, primarily as a result of action on the cortical diluting segment of the renal distal tubule, thereby promoting urinary excretion of water and electrolytes.
+A benzamide-sulfonamide-indole derived DIURETIC that functions by inhibiting SODIUM CHLORIDE SYMPORTERS.","4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide"
+C1=CC(=[NH2+])C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N,The molecule is an iminium ion obtained by protonation of the imino group of pararosaniline free base. It is a conjugate acid of a pararosaniline free base.,"[4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium"
+C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O,"The molecule is a glycoside.
+The molecule is a sulfated pentosyl polysaccharide with heparin-like properties.
+The molecule is a semisynthetic heparin-like glucosaminoglycan.  Although its mechanism of action is unknown, pentosan polysulfate may act as a buffer to control cell permeability by preventing irritating solutes from reaching cells coated with it. Administered orally, excreted pentosan polysulfate adheres to the urinary bladder wall, preventing irritants from entering bladder cells and the development or progression of interstitial cystitis (IC), a complication of some chemotherapies. This agent also exhibits anticoagulant and fibrinolytic properties. (NCI04)
+A sulfated pentosyl polysaccharide with heparin-like properties.","[(2R,3R,4S,5R)-2-hydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-disulfooxyoxan-2-yl]oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate"
+CN1CCC2=CC(=C(C=C2C1)O)O,"The molecule is an isoquinolinol that is norsalsolinol substituted by a methyl group at position 2. It is present in normal human brain and also identified in the cerebrospinal fluid of patients with Parkinson's disease. It has a role as a human metabolite, a rat metabolite and a neurotoxin. It is an isoquinolinol and a tertiary amino compound. It is functionally related to a norsalsolinol.","2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol"
+C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,4-dichloro-2-(2-chlorophenyl)benzene"
+C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl,"The molecule is a dichlorobenzene, a tetrachlorobenzene and a hexachlorobiphenyl.
+The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene"
+C1=CC=C(C(=C1)C2=CC(=C(C=C2)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2-dichloro-4-(2-chlorophenyl)benzene"
+CCN(CCCNC1=C2C(=NC3=C1C=CC(=C3)Cl)C=CC(=N2)OC)CCCl,"The molecule is an organic heterotricyclic compound that is benzo[b][1,5]naphthyridine substituted by methoxy, chloro and {3-[(2-chloroethyl)(ethyl)amino]propyl}amino groups at positions 2, 7 and 10, respectively. It is an organochlorine compound, a tertiary amino compound, a secondary amino compound, an aromatic ether and an organic heterotricyclic compound. It is a conjugate acid of an ICR 340(2+).","N'-(2-chloroethyl)-N-(7-chloro-2-methoxybenzo[b][1,5]naphthyridin-10-yl)-N'-ethylpropane-1,3-diamine"
+COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)[O-])C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"The molecule is a dicarboxylic acid monoester(1-) that is the conjugate base of secoxyloganin, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a secoxyloganin.","2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetate"
+C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O,The molecule is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It is functionally related to a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.,2-benzylbutanedioic acid
+CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C,"The molecule is a synthetic dihydrotriazine derivative with antineoplastic properties.  As an antifolate agent related to methotrexate (MTX), triazinate inhibits the enzyme dihydrofolate reductase (DHFR), resulting in decreased tetrahydrofolate production and interference with thymidylate synthesis.  Unlike MTX, this agent is not converted to polyglutamate forms. Triazinate also inhibits the transport of folates and may be selectively toxic to MTX-resistant tumor cells. (NCI04)","3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]-N,N-dimethylbenzamide;ethanesulfonic acid"
+CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl,"The molecule is a pale yellow liquid with garlic-like odor. Corrosive. Used as an insecticide.
+The molecule is an organic thiophosphate, an organophosphate insecticide, an organochlorine insecticide and a member of monochlorobenzenes. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to a 4-bromo-2-chlorophenol.
+The molecule is an insecticide used on a wide variety of crops to control many pests but mainly Lepidoptera and mites. It is non-systemic with contact and stomach action, and an acetylcholinesterase (AChE) inhibitor. It is a broad-spectrum organophosphorous pesticide that is used widely in cotton fields for insect control. It is a pale yellow liquid with garlic-like odor and corrosive. Organophosphates are susceptible to formation of highly toxic and flammable phosphine gas in the presence of strong reducing agents such as hydrides. Partial oxidation by oxidizing agents may result in the release of toxic phosphorus oxides.",4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
+C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O,"The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid.","7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate"
+C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N,"Methyl dopa appears as colorless or almost colorless crystals or white to yellowish-white fine powder. Almost tasteless. In the sesquihydrate form. pH (saturated aqueous solution) about 5.0. (NTP, 1992)
+The molecule is a derivative of L-tyrosine having a methyl group at the alpha-position and an additional hydroxy group at the 3-position on the phenyl ring. It has a role as a hapten, an antihypertensive agent, an alpha-adrenergic agonist, a peripheral nervous system drug and a sympatholytic agent. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid.
+The molecule is a centrally acting sympatholytic agent and an antihypertensive agent. It is an analog of DOPA (3,4‐hydroxyphenylanine), and it is a prodrug, meaning that the drug requires biotransformation to an active metabolite for therapeutic effects. Methyldopa works by binding to alpha(α)-2 adrenergic receptors as an agonist, leading to the inhibition of adrenergic neuronal outflow and reduction of vasoconstrictor adrenergic signals. Methyldopa exists in two isomers D-α-methyldopa and L-α-methyldopa, which is the active form.  First introduced in 1960 as an antihypertensive agent, methyldopa was considered to be useful in certain patient populations, such as pregnant women and patients with renal insufficiency. Since then, methyldopa was largely replaced by newer, better-tolerated antihypertensive agents; however, it is still used as monotherapy or in combination with [hydrochlorothiazide]. Methyldopa is also available as intravenous injection, which is used to manage hypertension when oral therapy is unfeasible and to treat hypertensive crisis.
+The molecule is a Central alpha-2 Adrenergic Agonist. The mechanism of action of methyldopa anhydrous is as an Adrenergic alpha2-Agonist.
+The molecule is a centrally active sympatholytic agent that has been used for more than 50 years for the treatment of hypertension. Methyldopa has been clearly linked to instances of acute and chronic liver injury that can be severe and even fatal.
+The molecule is a centrally-acting adrenergic antihypertensive medication. Its use is now deprecated following introduction of alternative safer classes of agents. However it continues to have a role in otherwise difficult to treat hypertension and gestational hypertension (formerly known as pregnancy-induced hypertension). Methyldopa is an aromatic-amino-acid decarboxylase inhibitor in animals and in man. Only methyldopa, the <i>L</i>-isomer of alpha-methyldopa, has the ability to inhibit dopa decarboxylase and to deplete animal tissues of norepinephrine. In man the antihypertensive activity appears to be due solely to the L-isomer. About twice the dose of the racemate (DL-alpha-methyldopa) is required for equal antihypertensive effect. Methyldopa has no direct effect on cardiac function and usually does not reduce glomerular filtration rate, renal blood flow, or filtration fraction. Cardiac output usually is maintained without cardiac acceleration. In some patients the heart rate is slowed. Normal or elevated plasma renin activity may decrease in the course of methyldopa therapy. Methyldopa reduces both supine and standing blood pressure. Methyldopa usually produces highly effective lowering of the supine pressure with infrequent symptomatic postural hypotension. Exercise hypotension and diurnal blood pressure variations rarely occur. Methyldopa, in its active metabolite form, is a central alpha-2 receptor agonist. Using methyldopa leads to alpha-2 receptor-negative feedback to sympathetic nervous system (SNS) (centrally and peripherally), allowing peripheral sympathetic nervous system tone to decrease. Such activity leads to a decrease in total peripheral resistance (TPR) and cardiac output. When introduced it was a mainstay of antihypertensive therapy, but its use has declined, with increased use of other safer classes of agents. One of its important present-day uses is in the management of pregnancy-induced hypertension, as it is relatively safe in pregnancy compared to other antihypertensive drugs (Wikipedia).
+The molecule is as an antihypertensive agent.","(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid"
+C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)
+The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2-dichloro-3-(2,5-dichlorophenyl)benzene"
+C1=CC(=C(C(=C1)Cl)C2=C(C=CC(=C2)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,3-dichloro-2-(2,5-dichlorophenyl)benzene"
+CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.O,"The molecule is a pyridinecarbaldehyde.
+The molecule is a cardio-protectant, designed to reduce the damage to the heart when arteries are blocked and when they are subsequently reopened after bypass surgery.
+The molecule is the active form of vitamin B6 and a coenzyme for many pyridoxal phosphate (PLP)-dependent enzymes. PLP is involved in numerous enzymatic transamination, decarboxylation and deamination reactions; it is necessary for the synthesis of amino acids and amino acid metabolites, and for the synthesis and/or catabolism of certain neurotransmitters, including the conversion of glutamate into gamma-aminobutyric acid (GABA) and levodopa into dopamine. PLP can be used as a dietary supplement in cases of vitamin B6 deficiency. Reduced levels of PLP in the brain can cause neurological dysfunction.
+The molecule is the active form of VITAMIN B 6 serving as a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into pyridoxamine phosphate (PYRIDOXAMINE).",(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate;hydrate
+C[N+](=C(N)N)CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)[O-])N2C=CC(=NC2=O)N)[NH3+],The molecule is a guanidinium ion that is the conjugate acid of blasticidin S. It is a guanidinium ion and an antibiotic antifungal agent. It is a conjugate acid of a blasticidin S.,"(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[[(3S)-3-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylate"
+CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F,"The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an antiparasitic agent, an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a hepatotoxic agent, a prodrug, a pyrimidine synthesis inhibitor, an immunosuppressive agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a tyrosine kinase inhibitor. It is a monocarboxylic acid amide, a member of isoxazoles and a member of (trifluoromethyl)benzenes.
+The molecule is a pyrimidine synthesis inhibitor belonging to the DMARD (disease-modifying antirheumatic drug) class of drugs, which are chemically and pharmacologically very heterogeneous. Leflunomide was approved by FDA and in many other countries (e.g., Canada, Europe) in 1999.
+The molecule is an Antirheumatic Agent.
+The molecule is an immunomodulatory agent used in the therapy of rheumatoid arthritis and psoriatic arthritis. Leflunomide therapy is associated with frequent elevations in serum aminotransferase levels and with rare instances of clinically apparent acute liver injury which can be severe and even fatal.
+The molecule is a derivative of isoxazole used for its immunosuppressive and anti-inflammatory properties.  As a prodrug, leflunomide is converted to an active metabolite, A77 1726, which blocks dihydroorotate dehydrogenase, a key enzyme of de novo pyrimidine synthesis, thereby preventing the expansion of activated T lymphocytes.  This agent also inhibits various protein tyrosine kinases, such as protein kinase C (PKC), thereby inhibiting cell proliferation. (NCI04)
+The molecule isoxazole derivative that inhibits dihydroorotate dehydrogenase, the fourth enzyme in the pyrimidine biosynthetic pathway. It is used an immunosuppressive agent in the treatment of RHEUMATOID ARTHRITIS and PSORIATIC ARTHRITIS.","5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide"
+C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O,"The molecule is a biflavonoid that consists of two units of 5,7,4'-trihydroxyflavanone joined together at position 3 and 3''. It has a role as a plant metabolite. It is a biflavonoid and a hydroxyflavone.","(2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one"
+CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,"The molecule is a colorless to pale yellow crystalline solid with a slight odor. (NTP, 1992)
+The molecule is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether.
+The molecule is a natural product found in Colletotrichum gloeosporioides with data available.
+The molecule is a fungicide used to control powdery mildew, rusts, and other infections in many crops. It is also a pesticide transformation product. Its mode of action is systemic with protective, curative and eradicant action. It disrupts membrane function. As a seed treatment, it is used on barley, corn, cotton, oats, rye, sorghum, and wheat. In fruit it is used on pineapple and banana. Non-food uses include pine seedlings, Christmas trees, turf, ornamental plants, and landscaping.","1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one"
+CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=[NH2+],The molecule is an iminium ion obtained by protonation of the imino group of new fuchsin free base. It is a conjugate acid of a new fuchsin free base.,"[4-[bis(4-amino-3-methylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium"
+CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C,"The molecule is a malonate ester that is diisopropyl malonate in which the two methylene hydrogens at position 2 are replaced by a 1,3-dithiolan-2-ylidene group. An insecticide and fungicide used to control a range of diseases including Pyricularia oryzae, Helminthosporium sigmoideum and Fusarium nivale. It has a role as an insecticide, an environmental contaminant, a phospholipid biosynthesis inhibitor and an antifungal agrochemical. It is a malonate ester, a member of dithiolanes and an isopropyl ester. It is functionally related to a malonic acid. It derives from a hydride of a 1,3-dithiolane.","dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate"
+COCC(=O)NCCC(=O)N1CCCC1,The molecule is a monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a member of pyrroles.,2-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
+CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O,The molecule is a semisynthetic first-generation cephalosporin with antibacterial activity. Cefazaflur binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.,"(6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
+CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl,"The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).
+A non-steroidal anti-inflammatory agent with antipyretic and antigranulation activities. It also inhibits prostaglandin biosynthesis.
+A non-steroidal anti-inflammatory agent with antipyretic and antigranulation activities. It also inhibits prostaglandin biosynthesis.","2-(2,6-dichloro-3-methylanilino)benzoic acid"
+C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2,5-trichloro-3-(2,5-dichlorophenyl)benzene"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-],"The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosahexaenoate and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.","(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate"
+[C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)[O-])O)O)O,"The molecule is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-glucaro-1,4-lactone; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,4-lactone.","(2S)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate"
+CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)[O-],"The molecule is a octadecanoid anion that is the conjugate base of 9-oxo-ODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 9-oxo-ODE.","(10E,12Z)-9-oxooctadeca-10,12-dienoate"
+C1=CC(=C(C(=C1Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2,4-trichloro-3-(2,3,5-trichlorophenyl)benzene"
+CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C,"The molecule is a monoterpenoid.
+The molecule is a spasmolytic agent used for functional gastrointestinal disorders. It is a quaternary ammonium compound that acts as an atypical calcium antagonist to restore normal bowel function. It is shown to relieve GI spasm and pain, transit disturbances and other symptoms related to motility disorders and may be considered as effective first-lline therapy for patients with irritable bowel syndrome (IBS). Pinaverium bromide is the common ingredient in formulations, mostly as oral tablets. Although it is not a currently approved drug by the FDA, pinaverium is available in over 60 countries including Canada.","4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]morpholin-4-ium"
+CN1C(CCC1=O)C2=CN=CC=C2,"The molecule is a member of pyrrolidines and a member of pyridines.
+The molecule is cotinine. In humans, about 70 to 80% of nicotine is converted to cotinine. This transformation involves two steps. The first is mediated by a cytochrome P450 system (mainly CYP2A6 and CYP2B6) to produce nicotine iminium ion. The second step is catalyzed by aldehyde oxidase (AOX). A number of cotinine metabolites have also been structurally characterized. Indeed, it appears that most of the reported urinary metabolites of nicotine are derived from cotinine.",1-methyl-5-pyridin-3-ylpyrrolidin-2-one
+CCC1(C(=O)NC(=O)N(C1=O)C)CC,"The molecule is an organic molecular entity.
+The molecule is a barbiturate anticonvulsant, similar to phenobarbital, marketed as Gemonil by Abbott Laboratories. It was patented in 1905 by Emil Fischer of Merck.
+The molecule is only found in individuals that have used or taken this drug. It was patented in 1905 by Emil Fischer working for Merck. It was marketed as Gemonil by Abbott Laboratories. It is a barbiturate anticonvulsant, used in the treatment of epilepsy. It has similar properties to phenobarbital. Metharbital binds at a distinct binding site associated with a Cl<sup>-</sup> ionopore at the GABA<sub>A</sub> receptor, increasing the duration of time for which the Cl<sup>-</sup> ionopore is open. The post-synaptic inhibitory effect of GABA in the thalamus is, therefore, prolonged. All of these effects are associated with marked decreases in GABA-sensitive neuronal calcium conductance (gCa). The net result of barbiturate action is acute potentiation of inhibitory GABAergic tone. Barbiturates also act through potent (if less well characterized) and direct inhibition of excitatory AMPA-type glutamate receptors, resulting in a profound suppression of glutamatergic neurotransmission.","5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione"
+CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)[O-],"The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonic acid. It is a conjugate base of a primuline (acid form).","2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate"
+C1=CC=C(C(=C1)[N+](=O)[O-])[O-],The molecule is the conjugate base of 2-nitrophenol; major apecies at pH 7.3. It is a conjugate base of a 2-nitrophenol.,2-nitrophenolate
+C1=CC(=C(C2=C1C3=C(O2)C=C(C=C3Cl)Cl)Cl)Cl,"Chlorinated dibenzofurans (CDFs) are a family of chemical that contain one to eight chlorine atoms attached to the carbon atoms of the parent chemical, dibenzofuran. The CDF family contains 135 individual compounds (known as congeners) with varying harmful health and environmental effects. Of these 135 compounds, those that contain chlorine atoms at the 2,3,7,8-positions of the parent dibenzofuran molecule are especially harmful. Other than for laboratory use of small amounts of CDFs for research and development purposes, these chemicals are not deliberately produced by industry. Most CDFs are produced in very small amounts as unwanted impurities of certain products and processes utilizing chlorinated compounds. Only a few of the 135 CDF compounds have been produced in large enough quantities so that their properties, such as color, smell, taste, and toxicity could be studied. (L952)","1,3,6,7-tetrachlorodibenzofuran"
+C1=CC(=C(C2=C1C3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl,"Chlorinated dibenzofurans (CDFs) are a family of chemical that contain one to eight chlorine atoms attached to the carbon atoms of the parent chemical, dibenzofuran. The CDF family contains 135 individual compounds (known as congeners) with varying harmful health and environmental effects. Of these 135 compounds, those that contain chlorine atoms at the 2,3,7,8-positions of the parent dibenzofuran molecule are especially harmful. Other than for laboratory use of small amounts of CDFs for research and development purposes, these chemicals are not deliberately produced by industry. Most CDFs are produced in very small amounts as unwanted impurities of certain products and processes utilizing chlorinated compounds. Only a few of the 135 CDF compounds have been produced in large enough quantities so that their properties, such as color, smell, taste, and toxicity could be studied. (L952)","1,2,3,6,7-pentachlorodibenzofuran"
+CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,"The molecule is a trichothecene.
+The molecule is a natural product found in Cordyceps tenuipes with data available.
+The molecule is a trichothecene mycotoxin and potent teratogen. Anguidine inhibits initiation of protein synthesis, resulting in the death of rapidly proliferating cells.  Anguidine also has been shown to both potentiate and protect against the cytotoxic effects of other drugs.  (NCI04)
+The molecule is a constituent of Fusarium species Mycotoxin.
+
+Diacetoxyscirpenol belongs to the family of Trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzoyran derivative with a variant number of hydroxyl, acetly, or other substituents [1]. (Reference: [1] http://www.inchem.org/documents/ehc/ehc/ehc105.htm).","(11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate"
+C(C(C(=O)O)N)C(=O)O,"The molecule is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent It has a role as a fundamental metabolite. It is an alpha-amino acid, a C4-dicarboxylic acid and a polar amino acid. It contains a carboxymethyl group. It is a conjugate acid of an aspartate(1-) and an aspartate.
+The molecule is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter.",2-aminobutanedioic acid
+CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)O,The molecule is a 1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl group at C-1 is specified as hexadecyl. It is a tautomer of a 1-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion.,2-aminoethyl [(2R)-3-hexadecoxy-2-hydroxypropyl] hydrogen phosphate
+C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3,"The molecule is a member of the class of benzamides resulting from the formal condensation of the carboxy group of the pyridin-3-ylmethyl carbamate derivative of p-(aminomethyl)benzoic acid with one of the amino groups of benzene-1,2-diamine. It is an inhibitor of histone deacetylase isoform 1 (HDAC1) and isoform 3 (HDAC3). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of pyridines, a carbamate ester, a substituted aniline, a primary amino compound and a member of benzamides. It is functionally related to a 1,2-phenylenediamine.
+The molecule is under investigation for the treatment and other of Volunteers, Breast Cancer, Human Volunteers, and Normal Volunteers. Entinostat has been investigated for the treatment of Non-Small Lung Cancer, Epigenetic Therapy.
+The molecule is a synthetic benzamide derivative with potential antineoplastic activity. Entinostat binds to and inhibits histone deacetylase, an enzyme that regulates chromatin structure and gene transcription. This agent appears to exert dose-dependent effects in human leukemia cells including cyclin-dependent kinase inhibitor 1A (p21/CIP1/WAF1)-dependent growth arrest and differentiation at low drug concentrations; a marked induction of reactive oxygen species (ROS); mitochondrial damage; caspase activation; and, at higher concentrations, apoptosis. In normal cells, cyclin-dependent kinase inhibitor 1A expression has been associated with cell-cycle exit and differentiation.",pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
+COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F,"The molecule is an aromatic ether.
+The molecule is an orally available small molecule compound designed to target multiple RTKs implicated in the development, progression and spread of cancer. It inhibits the activation of MET, RON, ERK and AKT, decreased proliferation and increased apoptosis.","1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide"
+C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl,"The molecule is a chlorinated dibenzo-p-dioxin (CDD) isomer. CDDs are a class of manufactured chemicals that consist of dioxin skeletal structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)","1,2,3,6,8,9-hexachlorodibenzo-p-dioxin"
+CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O,"The molecule is an organosulfonate oxoanion obtained by deprotonation of the four sulfo groups of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid). It is a conjugate base of an Evans blue free acid.","4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate"
+C1=C(C2=C(C(=C1Cl)Cl)OC3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl,"The molecule is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)","1,2,4,6,8,9-hexachlorodibenzo-p-dioxin"
+C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br,"Polybrominated biphenyl appears as a white chalky solid. Softens at 162 °F. (NTP, 1992)
+The molecule is a polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines. It is a polybromobiphenyl and a brominated flame retardant.
+The molecule is a polybrominated biphenyl. Polybrominated biphenyls (PBBs) are a group of 209 synthetic organic compounds with 1-10 bromine atoms attached to biphenyl. They can be used as flame retardants and may be added to the plastics used to make products like computer monitors, televisions, textiles, and plastic foams to make them difficult to burn. However, the use of PBBs is banned or restricted in most areas due to their toxicity and persistence in the environment. (L628, L629)","1,2,4-tribromo-5-(2,4,5-tribromophenyl)benzene"
+CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C,"The molecule is a trichothecene.
+The molecule is a natural product found in Fusarium sulphureum and Fusarium graminearum with data available.
+The molecule is a mycotoxin from Fusarium roseum and Fusarium sulphureum
+
+Monoacetoxyscirpenol belongs to the family of Trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzoyran derivative with a variant number of hydroxyl, acetly, or other substituents [1]. (Reference: [1] http://www.inchem.org/documents/ehc/ehc/ehc105.htm).","(10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl)methyl acetate"
+CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CC[NH+]4CCOCC4.[Cl-],The molecule is a hydrochloride salt obtained from equimola amounts of moricizine and hydrogen chloride. It has a role as an anti-arrhythmia drug. It contains a moricizine.,ethyl N-[10-(3-morpholin-4-ium-4-ylpropanoyl)phenothiazin-2-yl]carbamate;chloride
+C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)O,"The molecule is a fructofuranose that has D configuration. It is a D-fructose and a fructofuranose.
+The molecule is a natural product found in Paraburkholderia and Caenorhabditis elegans with data available.","(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol"
+CC(=O)N[C@@H](CCCN)C(=O)O,"The molecule is an N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl. It has a role as a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an acetyl-L-ornithine and a N2-acyl-L-ornithine. It is a tautomer of a N(2)-acetyl-L-ornithine zwitterion.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",(2S)-2-acetamido-5-aminopentanoic acid
+CC(C)(CO)[C@H](C(=O)O)O,"The molecule is a pantoic acid. It is a conjugate acid of a (R)-pantoate.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Paraburkholderia with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.","(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid"
+C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)N,"The molecule is an amino acid amide that is the carboxamide of L-tryptophan. It has a role as a human metabolite. It is an amino acid amide and a tryptophan derivative. It is a conjugate base of a L-tryptophanamide(1+).
+The molecule is a natural product found in Daphnia pulex with data available.",(2S)-2-amino-3-(1H-indol-3-yl)propanamide
+C(C[C@@H](C(=O)O)N)[C@@H](CN)O,The molecule is a 5-hydroxylysine consisting of L-lysine having an (S)-hydroxy group at the 5-position. It is an enantiomer of a threo-5-hydroxy-D-lysine.,"(2S,5S)-2,6-diamino-5-hydroxyhexanoic acid"
+COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,"The molecule is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It is functionally related to a scopoletin.
+The molecule is a natural product found in Artemisia ordosica, Astragalus onobrychis, and other organisms with data available.","6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one"
+C(C(=O)O)(N)NC(=O)N,The molecule is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is a member of ureas and a non-proteinogenic alpha-amino acid. It is a tautomer of a 2-ureidoglycine zwitterion.,2-amino-2-(carbamoylamino)acetic acid
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)O)O)O)O)O)O)O,The molecule is a glucotriose consisting of two alpha-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds.,"(3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol"
+C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O)N,"The molecule is a nucleotide-aldonic acid, a monophosphoglyceric acid and a tetronic acid derivative. It is a conjugate acid of a 3-ADP-glycerate(3-).","3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxypropanoic acid"
+C([C@H](C(=O)O)N)OP(=O)(O)O,"The molecule is the D-enantiomer of O-phosphoserine. It is a conjugate acid of an O-phosphonatooxy-D-serine(2-). It is an enantiomer of an O-phospho-L-serine.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Daphnia pulex with data available.",(2R)-2-amino-3-phosphonooxypropanoic acid
+CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O,"The molecule is 6-O-Acetyl-D-glucose in which the configuration at the anomeric centre is beta.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).","[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate"
+CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)O,"The molecule is a derivative of puromycin lacking the O-methyl group on the tyrosyl residue. It is a conjugate base of an O-demethylpuromycin(1+).
+The molecule is a natural product found in Streptomyces alboniger with data available.","(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-hydroxyphenyl)propanamide"
+C1=CC(=C(C=C1C=CC(=O)NCCCCN)O)O,"The molecule is a hydroxycinnamic acid.
+The molecule is a natural product found in Iochroma cyaneum, Nicotiana tabacum, and other organisms with data available.","N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)CO)O)O)O,"The molecule is an N-acylglucosamine where the N-acyl group is specified as glycoloyl and the configuration of the glucosamine is beta-D. It has a role as an epitope. It is a N-acyl-hexosamine, an amino monosaccharide and a N-acylglucosamine.","2-hydroxy-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3,The molecule is the benzyl ester of cetraxate. It is a benzyl ester and a member of cetraxates. It is a conjugate base of a benzyl cetraxate(1+).,[4-(3-oxo-3-phenylmethoxypropyl)phenyl] 4-(aminomethyl)cyclohexane-1-carboxylate
+C([C@H]([C@H](C(=O)O)O)OP(=O)(O)O)O,The molecule is a phosphoerythronic acid that consists of D-erythronic acid bearing an O-phospho substituent at position 3. It is functionally related to a D-erythronic acid.,"(2R,3R)-2,4-dihydroxy-3-phosphonooxybutanoic acid"
+COC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O,"The molecule is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2R,3S,4S,5R,6S-isomer). It has a role as a plant metabolite.
+The molecule is a natural product found in Crotalaria trifoliastrum, Ceratonia siliqua, and other organisms with data available.","(1R,2S,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol"
+C([C@H]1C(=O)NC(=O)N1)C(=O)O,"The molecule is an imidazolidine-2,4-dione having a carboxymethyl group at the 5-position. It is functionally related to a hydantoin. It is a conjugate acid of a L-5-carboxylatomethylhydantoin(1-).","2-[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid"
+C1CSCC(N1)C(=O)O,The molecule is a thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid zwitterion.,thiomorpholine-3-carboxylic acid
+CCCCCCCCCCCC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O,The molecule is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. It is functionally related to an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-).,"[(2S,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxytetradecanoate"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O,The molecule is an alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc having beta-configuration at the reducing end anomeric centre. It has a role as an epitope.,"N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O,"The molecule is an N-acetyl-D-galactosamine having beta-configuration at the anomeric centre. It has a role as an epitope.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The N-acetyl derivative of galactosamine.","N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O,"The molecule is a 1,3-thiazolium cation that is 1,3-thiazol-3-ium substituted by a methyl group at position 4, a (4-amino-2-methylpyrimidin-5-yl)methyl group at position 3, a 3-carboxy-1-hydroxypropyl at position 2 and a 2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl group at position 5. It has a role as a human metabolite and a mouse metabolite.
+The molecule is a natural product found in Apis cerana and Homo sapiens with data available.","4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxybutanoic acid"
+C1=CC2=C(C=C1O)C(=O)C=CN2,"The molecule is quinoline substituted by hydroxy groups at the 4- and 6-positions. It is the product of 5-hydroxytryptophan metabolism, via monoamine oxidase catalysed conversion of 5-hydroxykynurenamine. It has a role as a human metabolite and a mouse metabolite.
+The molecule is a natural product found in Homo sapiens with data available.",6-hydroxy-1H-quinolin-4-one
+C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCN)O)O)O,The molecule is a nucleotide 2-aminoethylphosphonate. It is functionally related to a (2-aminoethyl)phosphonic acid. It is a conjugate acid of a CMP-(2-aminoethyl)phosphonate(1-).,"2-aminoethyl-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphinic acid"
+CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O,"The molecule is a coproporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a coproporphyrinogen I(4-).
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Homo sapiens with data available.","3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid"
+C(CCC(=O)O)CC=O,"The molecule is a medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6. It is a 6-oxo monocarboxylic acid, a medium-chain fatty acid, a straight-chain fatty acid, an aldehydic acid and an omega-oxo fatty acid. It is functionally related to a hexanoic acid. It is a conjugate acid of a 6-oxohexanoate.",6-oxohexanoic acid
+C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O,"The molecule is a norcoclaurine. It is a conjugate base of a (S)-norcoclaurinium(1+).
+The molecule is a natural product found in Delphinium pentagynum, Aristolochia gigantea, and other organisms with data available.","(1S)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol"
+C[N+]1=CCCC1,"The molecule is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.
+The molecule is a natural product found in Nicotiana tabacum and Homo sapiens with data available.","1-methyl-3,4-dihydro-2H-pyrrol-1-ium"
+COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)O,"The molecule is a norreticuline. It is a conjugate base of a (R)-norreticuline(1+). It is an enantiomer of a (S)-norreticuline.
+The molecule is a natural product found in Ficus pachyrrhachis with data available.","(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol"
+C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C,"The molecule is a dTDP-sugar having 3-dimethylamino-3,4,6-trideoxy-alpha-D-glucose (alpha-D-desosamine) as the sugar component. It is a conjugate acid of a dTDP-alpha-D-desosamine(1-).","[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate"
+CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O)C(=C1C(=O)NC(C)C(=O)O)O,"The molecule is a member of tetracenes and a member of p-quinones.
+The molecule is a natural product found in Actinomadura verrucosospora with data available.","2-[[(5S,6S)-1,5,6,9,11,14-hexahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid"
+COC1=C(C=C2C(=CC(=O)OC2=C1OC)C3=CC=CC=C3)O,"The molecule is a neoflavonoid.
+The molecule is a natural product found in Machaerium pedicellatum and Dalbergia nigra with data available.","6-hydroxy-7,8-dimethoxy-4-phenylchromen-2-one"
+CC(=C)[C@@H]1CC[C@]([C@H](C1)O)(C)O,"The molecule is a limonene monoterpenoid and a limonene-1,2-diol. It is an enantiomer of a (1R,2R,4S)-limonene-1,2-diol.
+The molecule is a natural product found in Citrus medica, Dracocephalum kotschyi, and other organisms with data available.","(1S,2S,4R)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol"
+[H+].[H+].CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)N)N)N,The molecule is the cationic form of ethidium homodimer. It has a role as a fluorochrome. It is functionally related to an ethidium.,"5-[3-[2-[3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propylamino]ethylamino]propyl]-6-methylphenanthridin-5-ium-3,8-diamine;hydron"
+CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N,"The molecule is a synthetically prepared peptide. In particular, the sequence prepared is a 17 amino acid chain that is identical to a section of myelin basic protein (MBP) that is found in humans. Dirucotide has been developed for the treatment of multiple sclerosis (MS). Developed at the University of Alberta, dirucotide is being investigated by BioMS Medical Corp.","(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid"
+CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC,"The molecule is a phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is a phenethylamine alkaloid, a dimethoxybenzene, a monomethoxybenzene and a tertiary amino compound.
+The molecule is a natural product found in Nerium and Apis cerana with data available.","N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-methylethanamine"
+CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O,"The molecule is a diterpenoid.
+The molecule is a natural product found in Aconitum umbrosum, Aconitum lycoctonum, and other organisms with data available.","[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate"
+CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]13[C@@H](C2)[C@]45CCC[C@@]6([C@H]4C[C@H]3O[C@H]5N7[C@@H]6OCC7)C,"The molecule is a diterpenoid. It derives from a hydride of an atisane.
+The molecule is a natural product found in Spiraea japonica with data available.","[(1R,2R,3S,5S,7R,8R,12R,13R,18R,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-yl] acetate"
+C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C,"The molecule is a sesquiterpenoid.
+The molecule is a natural product found in Citrus latipes, Citrus medica, and other organisms with data available.","(1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione"
+C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O,"The molecule is a cucurbitacin.
+The molecule is a natural product found in Neoalsomitra clavigera, Neoalsomitra integrifoliola, and Wilbrandia ebracteata with data available.","(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione"
+CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,"The molecule is a steroid. It derives from a hydride of a stigmastane.
+The molecule is a natural product found in Kalanchoe marmorata, Galdieria sulphuraria, and other organisms with data available.","(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol"
+C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,"The molecule is a steroid saponin.
+The molecule is a natural product found in Yucca schidigera and Disporopsis pernyi with data available.","(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
+C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)OC1,"The molecule is a triterpenoid.
+The molecule is a natural product found in Borassus flabellifer and Solanum violaceum with data available.","(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"
+C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7)(C)C=O)C)O)C)O4)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,"The molecule is a triterpenoid.
+The molecule is a natural product found in Avena abyssinica, Avena byzantina, and other organisms with data available.","[(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate"
+C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(C)C)O,"The molecule is a glycoside and a cucurbitacin.
+The molecule is a natural product found in Thalictrum minus with data available.","(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
+C[C@@H]1[C@@H]2[C@H](CC3=C4N1C5=C(C4=CC(=N3)C(=O)O)C=C(C=C5)O)C(=CO[C@@H]2O)C(=O)OC,"The molecule is an indole alkaloid and a methyl ester.
+The molecule is a natural product found in Haldina cordifolia and Apis cerana with data available.","(14S,18S,19S,20R)-5,18-dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid"
+C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O,"The molecule is an organooxygen compound and an organic heterotricyclic compound.
+The molecule is a natural product found in Podocarpus latifolius, Afrocarpus gracilior, and other organisms with data available.","(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione"
+CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3,"The molecule is a member of beta-carbolines.
+The molecule is a natural product found in Vepris soyauxii, Cryptocarya, and other organisms with data available.","(1S)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one"
+C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C,"The molecule is a member of indoles.
+The molecule is a natural product found in Physostigma venenosum with data available.","[(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate"
+CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C,"The molecule is a monohydroxyflavanone that is (2S)-2',2'-dimethyl-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one carrying a hydroxy substituent at position 7. It has a role as a plant metabolite and an apoptosis inhibitor. It is a monohydroxyflavanone and a member of phenols. It derives from a hydride of a 2H-chromene.
+The molecule is a natural product found in Erythrina abyssinica and Glycyrrhiza glabra with data available.","(2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one"
+CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C,"The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a metabolite. It is a member of phenols, a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
+The molecule is a natural product found in Erythrina abyssinica, Azadirachta indica, and other organisms with data available.","(2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one"
+CN1CCC2=CC(=C(C=C2[C@H]1[C@@H]3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OC)OC,"The molecule is a member of isoquinolines.
+The molecule is a natural product found in Fumaria densiflora, Fumaria kralikii, and other organisms with data available.","(6S)-6-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one"
+C[C@]12CCCC([C@@H]1CCC3=C2COC3=O)(C)C,"The molecule is a naphthofuran.
+The molecule is a natural product found in Persicaria lapathifolia, Cinnamodendron corticosum, and other organisms with data available.","(5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one"
+CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,The molecule is a polyprenol diphosphate compound having twenty-one prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.,"[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E,78E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83-henicosamethyltetraoctaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82-henicosaenyl] phosphono hydrogen phosphate"
+C([C@H]1[C@H]([C@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O,The molecule is a galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position. It has a role as a fundamental metabolite. It is functionally related to a L-galactopyranose. It is a conjugate acid of a L-galactose 1-phosphate(2-).,"[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](C[C@H](C[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)OC(=O)C5=CC=CC=C5)C(=O)NCCNC(=O)COCCOCC(=O)NC6=C7C(=CC(=C6)S(=O)(=O)O)C=C(C=C7S(=O)(=O)O)S(=O)(=O)O)NC(=O)C8=CC(=O)NC(=O)N8)O)O)O,"Rivipansel has been used in trials studying the other, basic science, and treatment of Pain Crisis, Renal impairment, Anemia, Sickle Cell, Sickle Cell Disease, and Sickle Cell Disorders, among others.","(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,3S,5R)-3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-5-[2-[[2-[2-[2-oxo-2-[(3,6,8-trisulfonaphthalen-1-yl)amino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid"
+C[C@H]1C[C@@H]2[C@H](CC=C1[C@@H](CC(=O)C)OC(=O)C)C(=C)C(=O)O2,"The molecule is a sesquiterpene lactone.
+The molecule is a natural product found in Xanthium orientale, Xanthium indicum, and Xanthium strumarium with data available.","[(1R)-1-[(3aR,7S,8aR)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetate"
+CC1=CC[C@@H]2[C@H]([C@H]1O)C(CCC[C@]2(C)O)(C)C,"The molecule is a sesquiterpenoid.
+The molecule is a natural product found in Cedrus deodara and Illicium tsangii with data available.","(1R,4aR,5S,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-1,5-diol"
+C[C@@H]1CCCC2=CC[C@H](C[C@]12C)[C@@](C)(CO)O,"The molecule is a sesquiterpenoid.
+The molecule is a natural product found in Nicotiana fragrans, Nicotiana forsteri, and other organisms with data available.","(2S)-2-[(2R,8R,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol"
+C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3,"The molecule is an azaspiro compound.
+The molecule is a natural product found in Lycopodium clavatum, Huperzia serrata, and Lycopodium japonicum with data available.","(1S,2S,4R,6S,9S)-2-hydroxy-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadecan-8-one"
+CC1=C(C2=C(C(C1=O)(C)C)OC(=CC2=O)C3=CC=CC=C3)O,"The molecule is a pyranopyranone.
+The molecule is a natural product found in Dasymaschalon trichophorum and Dasymaschalon macrocalyx with data available.","5-hydroxy-6,8,8-trimethyl-2-phenylchromene-4,7-dione"
+COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O,"The molecule is an ether and a member of flavonoids.
+The molecule is a natural product found in Alluaudia ascendens and Gymnosperma glutinosum with data available.","2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one"
+C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O,"The molecule is a C-glycosyl compound that is luteolin substituted by beta-D-glucopyranosyl moieties at positions 6 and 8 respectively. It is a C-glycosyl compound and a tetrahydroxyflavone. It is functionally related to a luteolin.
+The molecule is a natural product found in Passiflora incarnata, Cydonia oblonga, and other organisms with data available.","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one"
+C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O,"The molecule is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residue via C-glycosidic linkages at positions 6 and 8 respectively It has a role as a plant metabolite. It is a flavone C-glycoside and a tetrahydroxyflavone. It is functionally related to a flavone.
+The molecule is a natural product found in Oryza sativa with data available.","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one"
+C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C,The molecule is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a single beta-D-glucuronic acid residue attached at position 17. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid and a 3-oxo-5alpha-steroid. It is functionally related to a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-).,"(2S,3S,4S,5R,6R)-6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
+C1CCN2C[C@@H]([C@H]([C@@H]2C1)O)O,"The molecule is a member of indolizines.
+The molecule is a natural product found in Slafractonia leguminicola and Astragalus lentiginosus with data available.","(1S,2S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2-diol"
+CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O,"The molecule is a citraconoyl group.
+The molecule is a natural product found in Lobelia sessilifolia, Lobelia davidii, and other organisms with data available.","(1S)-2-[(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol"
+CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C,"The molecule is a stilbenoid.
+The molecule is a natural product found in Radula complanata and Glycyrrhiza lepidota with data available.","2-(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol"
+CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,"The molecule is a beta-D-glucoside in which the aglycone species is chrysophanol, the glycosidic linkage being to the hydroxy group at C-8. It is a beta-D-glucoside and a monohydroxyanthraquinone. It is functionally related to a chrysophanol.
+The molecule is a natural product found in Selaginella delicatula, Rheum palmatum, and other organisms with data available.","1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione"
+C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O,"The molecule is a pyrrolizine alkaloid.
+The molecule is a natural product found in Crotalaria micans, Senecio brasiliensis, and other organisms with data available.","(1R,3'S,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione"
+COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC,"The molecule is a lignan and a glycoside.
+The molecule is a natural product found in Cistanche tubulosa, Daphne feddei, and other organisms with data available.","(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
+CC1=C(C=C2C(=C1OC)CNC2=O)O,"The molecule is a member of the class of isoindoles that is 6-hydroxy-4-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one which is substituted at position 4, 5, and 6 by methoxy, methyl, and hydroxy groups, respectively. A secondary metabolite found in Aspergillus silvativus, Aspergillus nidulans and Alternaria cichorii, it is poisonous to Russian knapweed (Acroptilon repens). It has a role as a mycotoxin. It is a member of isoindoles and a member of phenols.
+The molecule is a natural product found in Althaea officinalis, Aspergillus nidulans, and other organisms with data available.","6-hydroxy-4-methoxy-5-methyl-2,3-dihydroisoindol-1-one"
+CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@@H](C=CC3=O)O,"The molecule is a member of indoles.
+The molecule is a natural product found in Exserohilum holmii with data available.","(1S,4R,5R,9R,11S,14R,15R,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone"
+CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC,"The molecule is a member of quinazolines.
+The molecule is a natural product found in Anisotes and Justicia adhatoda with data available.","methyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)benzoate"
+CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCCC2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O,"The molecule is a cyclic depsipeptide extracted from the Caribbean tunicate Trididemnum cyanophorum.  Didemnin B activates caspase, thereby inducing apoptosis, and prevents eukaryotic elongation factor 2 (eEF-2)-dependent translocation, thereby inhibiting protein synthesis.  This agent also has immunosuppressive and antiviral properties. (NCI04)","(2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide"
+CN1C2CC3CC1C([C@H]2O)O3,"The molecule is a tropane alkaloid.
+The molecule is a natural product found in Datura stramonium and Apis cerana with data available.","(4S)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol"
+COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O,"The molecule is a glycoside and a lignan.
+The molecule is a natural product found in Tetradium daniellii with data available.","(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
+C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br,"The molecule is a dicarboximide that is 3,4,5,6-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a p-bromophenyl group. It is a secondary amide, an organonitrogen heterocyclic compound, a member of maleimides, a member of bromobenzenes and an organic heterobicyclic compound.
+Organic compounds containing two acyl groups bound to NITROGEN.","2-(4-bromophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione"
+C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.[Cl-],"3,6-Diamino-10-methylacridinium chloride mixt. with 3,6-acridinediamine. Fluorescent dye used as a local antiseptic and also as a biological stain. It intercalates into nucleic acids thereby inhibiting bacterial and viral replication.","acridine-3,6-diamine;10-methylacridin-10-ium-3,6-diamine;chloride"
+C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O,"The molecule is a steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estriol; a steroid hormone ligand recognised by the monoclonal antibody 4155. It has a role as an epitope and an estrogen. It is a 17beta-hydroxy steroid, a 16alpha-hydroxy steroid and a steroid glucosiduronic acid. It is functionally related to an estriol. It is a conjugate acid of an estriol 3-O-(beta-D-glucuronide)(1-). It derives from a hydride of an estrane.","(2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
+CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O.Cl.Cl,"The molecule is a white powder. (NTP, 1992)
+The molecule is the hydrochloride salt form of puromycin, an aminoglycoside antibiotic isolated from the bacterium Streptomyces alboniger. Acting as an analog of the 3' terminal end of aminoacyl-tRNA, puromycin incorporates itself into a growing polypeptide chain and causes its premature termination, thereby inhibiting protein synthesis. This agent has antimicrobial, antitrypanosomal, and antineoplastic properties; it is used as an antibiotic in cell culture.
+The molecule is an antineoplastic and antitrypanosomal agent and is used in research as an inhibitor of protein synthesis.","(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride"
+CCC1=C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,"The molecule is a vinca alkaloid and a methyl ester.
+The molecule is a semisynthetic derivative of the vinca alkaloid vinblastine, with potential antineoplastic activity. Like vinblastine, anhydrovinblastine targets and binds to tubulin and inhibits microtubule formation, resulting in disruption of mitotic spindle assembly and causing tumor cell cycle arrest in the M phase.","methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
+COC1=C(C2=C(C[C@@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC,"The molecule is a canadine which has R configuration. It is an enantiomer of a (S)-canadine.
+The molecule is a natural product found in Hydrastis canadensis, Corydalis turtschaninovii, and other organisms with data available.","(1R)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene"
+C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O,The molecule is a C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It is functionally related to a gibberellin A14. It is a conjugate acid of a gibberellin A14 aldehyde(1-).,"(1R,2S,3S,4S,5S,8S,9S,12R)-2-formyl-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid"
+C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O,"The molecule is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a formyl group. It has a role as a plant metabolite. It is a dicarboxylic acid, an aldehyde and a C20-gibberellin. It is a conjugate acid of a gibberellin A24(2-).
+The molecule is a natural product found in Thlaspi arvense, Cyathea australis, and other organisms with data available.","(1R,2S,3S,4R,8R,9R,12R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid"
+C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)CO,"The molecule is a kaurane diterpenoid.
+The molecule is a natural product found in Helichrysum aureum, Calocephalus knappii, and other organisms with data available.","[(1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol"
+C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O,"The molecule is a tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7. It has a role as a metabolite.
+The molecule is a natural product found in Apis cerana with data available.","(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol"
+CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O,"The molecule is an alkaloid.
+The molecule is a natural product found in Ammocharis coranica, Crinum macowanii, and other organisms with data available.","[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate"
+CC1=CC2=C(C(=C1)O)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC,"The molecule is a member of tetraphenes. It is functionally related to a tetrangulol.
+The molecule is a natural product found in Actinomyces, Amycolatopsis, and other organisms with data available.","1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O,"The molecule is an anthocyanin cation that is cyanidin in which the hydroxyl hydrogens at positions 3 and 5 are replaced by rutinosyl and glucosyl residues respectively. It is a rutinoside, an anthocyanin cation, a disaccharide derivative and a 5-hydroxyanthocyanin O-beta-D-glucoside. It is functionally related to a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-rutinoside 5-O-beta-D-glucoside betaine.","(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol"
+CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=C(C=C3)OC,"The molecule is a member of the class of indoles that is 1H-indole which is substituted at position 1 by a pentyl group and at position 3 by a (4-methoxyphenyl)acetyl group. It is a synthetic cannabinoid with relatively poor affinity for both CB1 (Ki = 1064 nM) and CB2 (Ki = 444 nM) receptors. It has a role as a cannabinoid receptor agonist. It is a member of indoles, an aromatic ketone, a synthetic cannabinoid and a monomethoxybenzene.",2-(4-methoxyphenyl)-1-(1-pentylindol-3-yl)ethanone
+CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)OC(=O)CCN(C)C,"The molecule is a carboxylic ester resuting from the formal condensation of the carboxy group of N,N-dimethyl-beta-alanine with the 6-hydroxy group of forskolin. It is an adenylate cyclase activator. It has a role as a cardiotonic drug, an adenylate cyclase agonist, a vasodilator agent and an antihypertensive agent. It is an acetate ester, an organic heterotricyclic compound, a carboxylic ester, a cyclic ketone, a diol and a tertiary amino compound. It is functionally related to a forskolin. It is a conjugate base of a colforsin daropate(1+).","[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-(dimethylamino)propanoate"
+CC1(CCC(=O)N1C)C,The molecule is a member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups. It is a N-alkylpyrrolidine and a member of pyrrolidin-2-ones.,"1,5,5-trimethylpyrrolidin-2-one"
+C(C(=O)C(=O)O)C(=O)C(=O)O,The molecule is an oxodicarboxylic acid that is glutaric acid which is substituted by oxo groups at positions 2 and 4. It is an oxo dicarboxylic acid and a beta-diketone.,"2,4-dioxopentanedioic acid"
+C1C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,The molecule is a pyrimidine ribonucleoside 5'-monophosphate that is the 6-oxo derivative of UMP. It is functionally related to a uridine 5'-monophosphate and a barbituric acid.,"[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate"
+C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N,"The molecule is the sulfate salt form of neomycin, a broad spectrum aminoglycoside antibiotic derived from Streptomyces fradiae with antibacterial activity. Neomycin is an antibiotic complex consisting of 3 components: the two isomeric components B and C are the active components, and neomycin A is the minor component. Neomycin irreversibly binds to the 16S rRNA and S12 protein of the bacterial 30S ribosomal subunit. As a result, this agent interferes with the assembly of initiation complex between mRNA and the bacterial ribosome, thereby inhibiting the initiation of protein synthesis. In addition, neomycin induces misreading of the mRNA template and causes translational frameshift, thereby results in premature termination. This eventually leads to bacterial cell death.
+The molecule is composed of neomycins A, B, and C, and acts by inhibiting translation during protein synthesis.","5-amino-2-(aminomethyl)-6-[4,6-diamino-2-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol"
+[H+].C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.[Cl-],"The molecule is a 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as an immunosuppressive agent, an antiviral drug, an antimetabolite, an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, a radiosensitizing agent and an anticoronaviral agent. It is an organofluorine compound and a hydrochloride. It contains a gemcitabine.
+The molecule is the hydrochloride salt of an analogue of the antimetabolite nucleoside deoxycytidine with antineoplastic activity. Gemcitabine is converted intracellularly to the active metabolites difluorodeoxycytidine di- and triphosphate (dFdCDP, dFdCTP). dFdCDP inhibits ribonucleotide reductase, thereby decreasing the deoxynucleotide pool available for DNA synthesis; dFdCTP is incorporated into DNA, resulting in DNA strand termination and apoptosis.","4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydron;chloride"
+C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)NC(=O)CCCC(=O)O,The molecule is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxyl groups of glutaric acid with the amino group of 4-aminostilbene. It has a role as an epitope. It is a monocarboxylic acid and a dicarboxylic acid monoamide. It is functionally related to a glutaric acid. It derives from a hydride of a stilbene.,5-oxo-5-[4-[(E)-2-phenylethenyl]anilino]pentanoic acid
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O,"The molecule is a glycoside and a member of flavonoids.
+The molecule is a natural product found in Opuntia ficus-indica, Coleogyne ramosissima, and other organisms with data available.","3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one"
+CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O,The molecule is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as heptadecanoyl. It is functionally related to a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-sn-glycero-3-phosphate(2-).,[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadecanoate
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4[C@H](C=C3C2)O)C[C@@H]([C@@H]5[C@H](C)CCC(=C)C(C)C)O)C)C)O)O)OC(=O)C,"The molecule is a steroid saponin that is 3,7,16-trihydroxyergosta-5,24(28)-diene substituted by a 4-O-acetyl-6-deoxy-alpha-L-galactopyranosyl residue at position 3 via a glycosidic linkage (the 3beta,7beta,16beta stereoisomer). Isolated from Sinularia crispa, it exhibits spermatostatic activity. It has a role as a metabolite. It is a steroid saponin, an acetate ester, an ergostanoid, a monosaccharide derivative, a secondary alcohol, a 16beta-hydroxy steroid and a 7beta-hydroxy steroid.","[(2S,3S,4S,5S,6R)-6-[[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7,16-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate"
+C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@@H]([C@](C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O,"The molecule is a gallate ester.
+The molecule is a natural product found in Hamamelis virginiana and Liquidambar formosana with data available.","[(2S,3S,4S)-3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate"
+CC1=C2C(=CC(=C1C(=O)OC)O)C(=O)C3=C(C2=O)C(=C(C=C3)C4(C5=C(C(=CC=C5)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)OC)C)O)O,"The molecule is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a ring assembly, a dihydroxyanthraquinone and a methyl ester.","methyl 3,8-dihydroxy-1-methyl-9,10-dioxo-7-(2,5,9-trihydroxy-3-methoxycarbonyl-4-methyl-10-oxoanthracen-9-yl)anthracene-2-carboxylate"
+CC(=CCC1=C(C2=CC=CC=C2C(=C1)O)O)C,"The molecule is a polyprenylnaphthohydroquinone that is naphthalene-1,4-diol having a polyprenyl substituent of unspecified chain-length at the 2-position. It is a polyprenylhydroquinone and a naphthohydroquinone.","2-(3-methylbut-2-enyl)naphthalene-1,4-diol"
+CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)CC2=CC=CC=C2,The molecule is an amide formed between benzylpenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It is functionally related to a benzylpenicillin. It is a conjugate acid of a benzylpenicilloyl-butylamine(1-).,"(2R,4S)-2-[(1R)-2-(butylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid"
+CC12C3=CC=CC=C3C(C4=CC=CC=C41)(OO2)CCC(=O)O,"The molecule is a peroxide-bridged anthracene substituted at the bridgeheads with methyl and carboxyethyl groups. It has a role as a hapten. It is a member of anthracenes, an organic peroxide and a monocarboxylic acid.","3-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)propanoic acid"
+C1=NC2=C(NN=C2C(=N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,"The molecule is a formycin. It has a role as an antineoplastic agent.
+The molecule is a natural product found in Streptomyces sparsogenes with data available.","(2S,3R,4S,5R)-2-(7-amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
+C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN,"The molecule is a glutamic acid derivative in which one of the amino hydrogens of glutamic acid has been replaced by a 4-amino-1-carboxybutyl group. It has a role as a plant metabolite. It is a glutamic acid derivative, an ornithine derivative, a tricarboxylic acid and a non-proteinogenic alpha-amino acid.
+The molecule is a natural product found in Apis cerana with data available.",2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid
+CCCN1C(=NC(=C1C2=NC(=NC=C2)NC3CC3)C4=CC(=C(C=C4)Cl)Cl)C5CCN(CC5)C,"The molecule is a member of the class of piperidinylimidazoles that is 1-methyl-4-(1-propylimidazol-2-yl)piperidine carrying additional 3,4-dichlorophenyl and 2-(cyclopropylamino)pyrimidin-4-yl substituents at positions 4 and 5 respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is an aminopyrimidine, a piperidinylimidazole, a dichlorobenzene, a member of cyclopropanes and a tertiary amino compound.","N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propylimidazol-4-yl]pyrimidin-2-amine"
+CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O,The molecule is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units. It has a role as an electron donor.,"2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-diol"
+CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O,"The molecule is a nucleotide sugar used as a donor by glycosyltransferases for the synthesis of sugar chains It has a role as a mouse metabolite. It is functionally related to a N-acetyl-beta-neuraminic acid. It is a conjugate acid of a CMP-N-acetyl-beta-neuraminate(2-).
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Apis cerana and Homo sapiens with data available.
+A nucleoside monophosphate sugar which donates N-acetylneuraminic acid to the terminal sugar of a ganglioside or glycoprotein.","(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+CC1CCC(COC1=O)C(=C)C,"The molecule is a terpene lactone that consists of oxepan-2-one bearing methyl and isopropenyl substituents at positions 3 and 6 respectively. It is a monoterpenoid, a terpene lactone and an epsilon-lactone.",3-methyl-6-prop-1-en-2-yloxepan-2-one
+CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C,"The molecule is an imidazolidinone, a member of (trifluoromethyl)benzenes and a C-nitro compound. It has a role as an antineoplastic agent and an androgen antagonist.
+The molecule is an antineoplastic hormonal agent primarily used in the treatment of prostate cancer. Nilutamide is a pure, nonsteroidal anti-androgen with affinity for androgen receptors (but not for progestogen, estrogen, or glucocorticoid receptors). Consequently, Nilutamide blocks the action of androgens of adrenal and testicular origin that stimulate the growth of normal and malignant prostatic tissue. Prostate cancer is mostly androgen-dependent and can be treated with surgical or chemical castration. To date, antiandrogen monotherapy has not consistently been shown to be equivalent to castration.
+The molecule is an Androgen Receptor Inhibitor. The mechanism of action of nilutamide is as an Androgen Receptor Antagonist.
+The molecule is an oral nonsteroidal antiandrogen similar in structure to flutamide that is used widely in the therapy of prostate cancer and has been linked to rare instances of liver injury.
+The molecule is a synthetic, nonsteroidal agent with antiandrogenic properties. Nilutamide preferentially binds to androgen receptors and blocks androgen receptor activation by testosterone and other androgens; this agent may inhibit androgen-dependent growth of normal and neoplastic prostate cells. (NCI04)
+The molecule is an antineoplastic hormonal agent primarily used in the treatment of prostate cancer. Nilutamide is a pure, nonsteroidal anti-androgen with affinity for androgen receptors (but not for progestogen, estrogen, or glucocorticoid receptors). Consequently, Nilutamide blocks the action of androgens of adrenal and testicular origin that stimulate the growth of normal and malignant prostatic tissue. Prostate cancer is mostly androgen-dependent and can be treated with surgical or chemical castration. To date, antiandrogen monotherapy has not consistently been shown to be equivalent to castration.","5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione"
+CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC,"The molecule is a dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a (2-methoxyethoxy)carbonyl group at position 3, a m-nitrophenyl group at position 4, and an isopropoxycarbonyl group at position 5. An L-type calcium channel blocker, it acts particularly on cerebral circulation, and is used both orally and intravenously for the prevention and treatment of subarachnoid hemorrhage from ruptured intracranial aneurysm. It has a role as an antihypertensive agent, a calcium channel blocker, a vasodilator agent and a cardiovascular drug. It is a dihydropyridine, a C-nitro compound, a diester, a member of dicarboxylic acids and O-substituted derivatives, a 2-methoxyethyl ester and an isopropyl ester.
+The molecule is a 1,4-dihydropyridine calcium channel blocker. It acts primarily on vascular smooth muscle cells by stabilizing voltage-gated L-type calcium channels in their inactive conformation. By inhibiting the influx of calcium in smooth muscle cells, nimodipine prevents calcium-dependent smooth muscle contraction and subsequent vasoconstriction. Compared to other calcium channel blocking agents, nimodipine exhibits greater effects on cerebral circulation than on peripheral circulation. Nimodipine is used to as an adjunct to improve the neurologic outcome following subarachnoid hemorrhage from ruptured intracranial aneurysm.
+The molecule is a Dihydropyridine Calcium Channel Blocker. The mechanism of action of nimodipine is as a Calcium Channel Antagonist.
+The molecule is a second generation calcium channel blocker used in the treatment of cerebral vasospasm after subarachnoid hemorrhage. Nimodipine is not widely used and has not been implicated in causing clinically apparent acute liver injury.
+The molecule is a dihydropyridine derivative and an analogue of the calcium channel blocker nifedipine, with antihypertensive activity. Nimodipine inhibits the transmembrane influx of calcium ions in response to depolarization in smooth muscle cells, thereby inhibiting vascular smooth muscle contraction and inducing vasodilatation. Nimodipine has a greater effect on cerebral arteries than on peripheral smooth muscle cells and myocardial cells, probably because this agent can cross the blood brain barrier due to its lipophilic nature. Furthermore, this agent also inhibits the drug efflux pump P-glycoprotein, which is overexpressed in some multi-drug resistant tumors, and may improve the efficacy of some antineoplastic agents.
+A calcium channel blockader with preferential cerebrovascular activity. It has marked cerebrovascular dilating effects and lowers blood pressure.","3-O-(2-methoxyethyl) 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate"
+C[C@@H]1CN(CCN1C2=NC=C(N=C2)C(C)(C)O)C3=NN=C(C(=C3C)C)CC4=CC=CC=C4,"LEQ506 has been used in trials studying the treatment of Advanced Solid Tumors, Recurrent or Refractory Medulloblastoma, and Locally Advanced or Metastatic Basal Cell Carcinoma.","2-[5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol"
+CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,"The molecule is a phosphatidylcholine 32:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl). A synthetic phospholipid used in liposomes and lipid bilayers to study biological membranes. It is also a major constituent of pulmonary surfactants. It has a role as a surfactant and a mouse metabolite. It is a phosphatidylcholine 32:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It is functionally related to a hexadecanoic acid.
+The molecule is a synthetic pulmonary surfactant administered in infants with respiratory distress syndrome. It was part of the first generation of commercially available artificial surfactants. It was developed by Burroughs Wellcome and it was FDA approved on August 6, 1990. Nowadays colfosceril palmitate is under the state of canceled post-marketing.
+The molecule is a natural product found in Lycoris radiata, Trypanosoma brucei, and Homo sapiens with data available.
+The molecule is a lung surfactant agent that is used as a replacement for endogenous lung surfactant. Colfosceril palmitate is effective in reducing the surface tension of pulmonary fluids, thereby increasing lung compliance properties to prevent alveolar collapse and improve breathing. This drug is used in the treatment of neonatal respiratory distress.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.","[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate"
+CC(CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,"The molecule is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-mannosyl phosphate(1-).","[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate"
+C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=CC=C6)Cl,"The molecule is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is an organochlorine compound, an indolocarbazole, a N-glycosyl compound and an organic heterohexacyclic compound.","5,21-dichloro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione"
+CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)[O-])O,"The molecule is an acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a succinyl-CoA.","4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate"
+C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a crotonoyl-CoA.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(E)-but-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate"
+CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)[O-])O,"The molecule is pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxoadipyl-CoA.","6-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4,6-dioxohexanoate"
+CC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O,The molecule is an acyl-CoA(4-) that is the tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a lactoyl-CoA.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxypropanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)[O-],The molecule is dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions. It is a conjugate base of a deamido-NAD zwitterion.,"1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylate"
+CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 4-acetamidobutanoyl-CoA.,"[(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-(4-acetamidobutanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)O)O,"The molecule is a tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid"
+CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COP(=O)(O)OCC[N+](C)(C)C)O)O,The molecule is a galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position. It is a member of phosphocholines and a galactose phosphate. It is functionally related to a N-acetyl-D-galactosamine.,"2-[[(2R,3R,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium"
+CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])C,"The molecule is a butan-4-olide having a (4-nitrophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound.","(5,5-dimethyl-2-oxooxolan-3-yl)methyl 4-nitrobenzenesulfonate"
+CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of trans,polycis-decaprenyl phosphate; major species at pH 7.3. It is a conjugate base of a trans,polycis-decaprenyl phosphate.","[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphate"
+CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a polyprenol phosphate having ten prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E-isomer) It is a conjugate acid of a trans,polycis-decaprenyl phosphate(2-).","[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] dihydrogen phosphate"
+C1=COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-],"The molecule is an oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent. It has a role as an epitope. It is a member of furans, a C-nitro compound and an oxazoline.",unknown
+C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O)O,The molecule is a glycosylgalactose comprising two D-galactose units joined via an alpha-(1->2) linkage. It has a role as an epitope.,"(3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol"
+C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)NC(=O)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)O,"The molecule is a linear tetrasaccharide derivative consisting of beta-D-glucose, N-acetyl-alpha-D-fucosamine, N-acetyl-alpha-L-quinovosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->3) and (1->3). It forms an important epitope of the Proteus vulgaris O-specific polysaccharide. It has a role as an epitope.","N-[(2S,3R,4R,5S,6R)-2-[(2S,3S,4S,5S,6S)-3-acetamido-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide"
+CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F,"The molecule is a synthetic broad-spectrum fluorinated triazole with potential antifungal activity. Saperconazole preferentially inhibits fungal cytochrome P450 sterol 14 alpha-demethylase (CYP51), an enzyme responsible for the conversion of lanosterol to ergosterol, an important component of the fungal cell membrane. Enzyme inhibition by this agent leads to a decrease in ergosterol pool that distresses synthesis of fungal cell membrane, thereby increases cell membrane permeability, and promotes loss of essential intracellular elements. This ultimately causes fungal cell lysis and death.","2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one"
+CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O,"Ouabain appears as odorless, white crystals or crystalline powder as an octahydrate. Used to produce rapid digitalization in acute congestive heart failure. Also recommended in treatment of atrial or nodal paroxysmal tachycardia and atrial flutter. (EPA, 1998)
+The molecule is a cardenolide glycoside.","3-[1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
+CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,"The molecule is an sn-glycero-3-phosphocholine compound having a palmitoyl substituent at the 1-hydroxy position It is functionally related to a glycerol.
+The molecule is a natural product found in Populus tremula and Caenorhabditis elegans with data available.",2-[[(2R)-3-hexadecanoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
+CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is the pentaanion of 2-carboxyhexacosanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 2-carboxyhexacosanoyl-CoA.","2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]hexacosanoate"
+C([C@@H]([C@H](CO)O)O)C(=O)C(=O)[O-],"The molecule is a carbohydrate acid anion that is the conjugate base of 2-keto-3-deoxy-L-galactonic acid, obtained by deprotonation of the carboxy group. It is functionally related to a galactonic acid. It is a conjugate base of a 2-keto-3-deoxy-L-galactonic acid.","(4S,5S)-4,5,6-trihydroxy-2-oxohexanoate"
+C[C@@H](C=O)C(=O)[O-],The molecule is 2-Methyl-3-oxopropanoate with S configuration at the chiral centre. It is a conjugate base of a (S)-methylmalonaldehydic acid. It is an enantiomer of a (R)-methylmalonate semialdehyde.,(2S)-2-methyl-3-oxopropanoate
+CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,The molecule is a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of a beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-).,"[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate"
+CCNC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@@H]([C@H]([C@H]2O)N(C)C(=O)CNC=O)OC)N)N,"The molecule is a member of formamides.
+The molecule is a natural product found in Streptomyces tenjimariensis with data available.","N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide"
+CNC[C@@H](C1=CC(=CC=C1)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O,"The molecule is the bitartrate salt form of phenylephrine, a direct-acting sympathomimetic amine chemically related to adrenaline and ephedrine with potent vasoconstricting activity. Phenylephrine is a post-synaptic alpha-adrenergic receptor agonist that causes vasoconstriction, increases systolic/diastolic pressures, reflex bradycardia, and increases stroke output.","(2R,3R)-2,3-dihydroxybutanedioic acid;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol"
+CCS(=O)CCSP(=O)(OC)OC,"The molecule is a clear amber liquid. (NTP, 1992)
+The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It is functionally related to a 2-(ethanesulfinyl)ethanol.",1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O,The molecule is an alpha-D-glucoside that is the alpha-D-glucoside of the secondary hydroxy group of D-glyceric acid. It is an alpha-D-glucoside and a 3-hydroxy carboxylic acid. It is functionally related to a D-glyceric acid. It is a conjugate acid of a 2-O-(alpha-D-glucopyranosyl)-D-glycerate.,"(2R)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid"
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC)OC)O)O,The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.,"N-[(2R)-1-[[(2R,3R)-3-[(3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-[[(2R)-1-[[(2S)-1-[(3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-hydroxydotriacontanamide"
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@H]5[C@H](O4)CO[C@](O5)(C)C(=O)O)OC)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)O)O.O,The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex It has a role as an antigen.,"(2S,4aR,6S,7R,8R,8aR)-6-[(2S,3R,4R,5S,6S)-2-[(3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3R)-4-[[(2R)-1-[[(2S)-1-[(3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2R)-2-(3-hydroxydotriacontanoylamino)-3-phenylpropanoyl]amino]-4-oxobutan-2-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid;hydrate"
+C(CON=C(N)N)[C@@H](C(=O)[O-])[NH3+],The molecule is l-Canavanine in zwitterionic form. It is a conjugate base of a L-canavanine(1+). It is a tautomer of a L-canavanine.,(2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate
+CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1,"The molecule is a tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. It has a role as a proteasome inhibitor. It is a tripeptide, an amino aldehyde and a carbamate ester.
+The molecule is a natural product found in Glycyrrhiza glabra, Tricholoma pardinum, and Glycyrrhiza inflata with data available.",benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
+COCCCN1C=C(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)N,The molecule is a sulfonamide consisting of brinzolamide lacking hydrogens at positions 3 and 4 and also lacking the N(4)-ethyl group. It is functionally related to a brinzolamide.,"4-amino-2-(3-methoxypropyl)-1,1-dioxothieno[3,2-e]thiazine-6-sulfonamide"
+CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C,"The molecule is a hydroxamic acid that is (3S)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide in which the hydrogen attached to the thiomorpholine nitrogen has been replaced by a [4-(pyridin-4-yloxy)phenyl]sulfonyl group. It is a selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as an antineoplastic agent, a matrix metalloproteinase inhibitor and an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a member of thiomorpholines, a sulfonamide, an aromatic ether and a member of pyridines. It is a conjugate base of a prinomastat(1+).
+The molecule is a synthetic hydroxamic acid derivative with potential antineoplastic activity. Prinomastat inhibits matrix metalloproteinases (MMPs) (specifically, MMP-2, 9, 13, and 14), thereby inducing extracellular matrix degradation, and inhibiting angiogenesis, tumor growth and invasion, and metastasis. As a lipophilic agent, prinomastat crosses the blood-brain barrier.
+The molecule is a synthetic hydroxamic acid derivative with potential antineoplastic activity.  Prinomastat inhibits matrix metalloproteinases (MMPs) (specifically, MMP-2, 9, 13, and 14), thereby inducing extracellular matrix degradation, and inhibiting angiogenesis, tumor growth and invasion, and metastasis.  As a lipophilic agent, prinomastat crosses the blood-brain barrier. (NCI04)","(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxamide"
+CC(=CCC1=CC2=C(C=C1OC)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)C,"The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 9, a methoxy group at position 3 and a prenyl group at position 2. Isolated from Erythrina glauca and Erythrina burttii, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether. It is functionally related to a (6aR,11aR)-pterocarpan.
+The molecule is a natural product found in Erythrina burttii and Erythrina variegata with data available.","(6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol"
+CC1=C2C=CC3=C(C2=CC(=C1C)O)C(=O)C(=O)C(=C3)C(C)C,"The molecule is a diterpenoid that is multiorthoquinone in which the methoxy group at position 12 is replaced by a hydroxy group. A norabietane derivative, it is isolated from Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and a member of orthoquinones.
+The molecule is a natural product found in Salvia multicaulis and Salvia blepharochlaena with data available.","6-hydroxy-7,8-dimethyl-2-propan-2-ylphenanthrene-3,4-dione"
+CC[NH+](CC)C(C)C(=O)C1=CC=CC=C1.[Cl-],"The molecule is the hydrochloride salt of diethylpropion. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It contains a diethylpropion.",diethyl-(1-oxo-1-phenylpropan-2-yl)azanium;chloride
+CCCCC/C=C\C[C@H](C(/C=C/C(C/C=C\CCCC(=O)[O-])O)O)O,"The molecule is conjugate base of (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid.","(5Z,9E,12R,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoate"
+CCCCC[C@H]1/C(=C/C=C\CCCCCCCC(=O)[O-])/O1,"The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid arising from deprotonation of the carboxylic acid function. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid.","(Z,11Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoate"
+C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)([O-])[O-],The molecule is an organophosphate oxoanion that is the dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 7-phosphate.,"[(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] phosphate"
+C[NH2+]CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O,The molecule is conjugate base of CDP-N-methylethanolamine having a dianionic diphosphate group and a protonated secondary amino group. It is a conjugate base of a CDP-N-methylethanolamine.,"[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] 2-(methylazaniumyl)ethyl phosphate"
+C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)N,The molecule is dianion of ADP-L-glycero-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of an ADP-L-glycero-D-manno-heptose.,"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] phosphate"
+COC1=CC(=CC(=C1[O-])O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,The molecule is the conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3'-O-methyltricetin.,"4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate"
+C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O,The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid. It is a conjugate base of a CMP-3-deoxy-alpha-D-manno-octulosonic acid.,"(2S,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate"
+CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)O)O,"The molecule is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It is functionally related to an alpha-D-glucose.","(11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide"
+CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC=CC=C2C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C,The molecule is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a (2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl- group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.,"(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-6-[[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid"
+C1C2C(C=CC1(CC(O2)C(=O)[O-])C(=O)[O-])O,"The molecule is transition state of the chorismate mutase catalyzed Claisen rearrangement of chorismate to prephenate. It is a conjugate base of an 8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylic acid.","8-hydroxy-2-oxabicyclo[3.3.1]non-6-ene-3,5-dicarboxylate"
+CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O,The molecule is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as oleoyl. It has a role as an antigen. It is a conjugate acid of a tetraoleoyl cardiolipin(2-).,"[(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate"
+C1=CC(=CC=C1CC(=O)[O-])O,"The molecule is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of 4-hydroxyphenylacetic acid. It has a role as a human metabolite, a fungal metabolite and a plant metabolite. It is functionally related to an acetate. It is a conjugate base of a 4-hydroxyphenylacetic acid.",2-(4-hydroxyphenyl)acetate
+C1=CC=C2C(=C1)C(=CN2)C[C@@]3([C@@H]([C@H](OC3=O)[C@H](CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"The molecule is a dihydroascorbigen hexoside in which the hexoside component is a beta-D-glucosyl residue attached at position 5 via a glycosidic bond.
+The molecule is a natural product found in Cardamine diphylla with data available.","(3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one"
+C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)COP(=O)(O)O,"The molecule is the organic phosphate that is the 5'-monophosphate of abacavir. It has a role as a metabolite. It is a member of 2,6-diaminopurines and an organic phosphate. It is functionally related to an abacavir.","[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl dihydrogen phosphate"
+CCC(C)C(=O)C(=O)O,"The molecule is a 2-oxo monocarboxylic acid that is valeric acid carrying oxo- and methyl substituents at C-2 and C-3, respectively. An alpha-keto acid analogue and metabolite of isoleucine in man, animals and bacteria. Used as a clinical marker for maple syrup urine disease (MSUD). It has a role as a human metabolite. It is a 2-oxo monocarboxylic acid and a branched-chain keto acid. It is functionally related to a valeric acid. It is a conjugate acid of a 3-methyl-2-oxovalerate.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Vitis vinifera, Arabidopsis thaliana, and other organisms with data available.
+The molecule is a metabolite of isoleucine in man, animals and bacteria. It is the alpha-keto acid analogue of isoleucine. 3-Methyl-2-oxovaleric acid is produced from isoleucine by cytosolic branched chain aminotransferase 1 (EC:2.6.1.42), whereupon it is further degraded by branched chain keto acid dehydrogenase E1 to 2-Methyl-1-hydroxybutyl-ThPP. It is used as a clinical marker for maple syrup urine disease (MSUD). MSUD is caused by a deficiency of the branched-chain -keto acid dehydrogenase compex resulting in an accumulation of branched-chain amino acids and the corresponding -keto-and -hydroxy acids in blood, urine and cerebrospinal fluid causing neurological damage and mental retardation.",3-methyl-2-oxopentanoic acid
+COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O,"The molecule is a member of flavonoids and an ether.
+The molecule is a natural product found in Stachys palustris, Desmos chinensis, and other organisms with data available.","5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one"
+C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-],"The molecule is the bisbenzenesulfonate salt of atracurium. It has a role as a nicotinic antagonist and a muscle relaxant. It is a quaternary ammonium salt and an organosulfonate salt. It contains an atracurium.
+A non-depolarizing neuromuscular blocking agent with short duration of action. Its lack of significant cardiovascular effects and its lack of dependence on good kidney function for elimination provide clinical advantage over alternate non-depolarizing neuromuscular blocking agents.
+The molecule is a synthetic dibenzensulfonate derivative muscle relaxant, Atracurium Besylate acts as a non-depolarizing neuromuscular blocking agent, with short to intermediary duration of action and no significant cardiovascular effects. Not dependent on kidney function for elimination, it provides clinical advantages over other non-depolarizing, neuromuscular blocking agents. (NCI04)
+A non-depolarizing neuromuscular blocking agent with short duration of action. Its lack of significant cardiovascular effects and its lack of dependence on good kidney function for elimination provide clinical advantage over alternate non-depolarizing neuromuscular blocking agents.","benzenesulfonate;5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate"
+CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42,"The molecule is a phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.
+Perazine has been used in trials studying the treatment of Dementia, Depression, Schizophrenia, Anxiety Disorders, and Psychosomatic Disorders, among others.
+A phenothiazine antipsychotic with actions and uses similar to those of CHLORPROMAZINE. Extrapyramidal symptoms may be more common than other side effects.",10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
+C1CN2C=C(N=C2OC1)[N+](=O)[O-],"The molecule is a member of the class of imidazo[2,1-b][1,3]oxazines in which the hydrogen at position 2 is substituted by a nitro group and in which the oxazine ring is fully saturated. It is a C-nitro compound, a member of imidazo[2,1-b][1,3]oxazines and a bicyclic nitroimidazole.","2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine"
+C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-],"The molecule is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It is functionally related to a nicotinamide.
+The molecule is an orally efficacious vasodilatory drug and antianginal agent marketed in the UK, Australia, most of Europe, India, Philippines, Japan, South Korea, and Taiwan. It is not an approved drug by FDA. It is a niacinamide derivative that induces vasodilation of arterioles and large coronary arteries by activating potassium channels. It is often used for patients with angina who remain symptomatic despite optimal treatment with other antianginal drugs. Nicorandil is a dual-action potassium channel opener that relaxes vascular smooth muscle through membrane hyperpolarization via increased transmembrane potassium conductance and increased intracellular concentration of cyclic GMP. It is shown to dilate normal and stenotic coronary arteries and reduces both ventricular preload and afterload.
+The molecule is a niacinamide derivative, a plasma membrane adenosine triphosphate (ATP)-sensitive potassium (K+) (KATP) channel activator and a nitric oxide (NO) donor, with vasodilatory, antihypertensive and potential cardio- and lung-protective activities. Upon administration, nicorandil binds to and opens KATP channels, which causes relaxation of vascular smooth muscles, stimulates vasodilatation, reduces vasoresistance, decreases blood pressure and protects the myocardium against ischemia. In addition, nicorandil exerts nitrate-like properties, through the stimulation of guanylate cyclase, the downregulation of Rho-kinase activity and the further promotion of venous vasodilation. Although the mechanism of action has not been fully elucidated, nicorandil may exhibit protective activity against radiation-induced lung and heart toxicity, possibly by preventing both accumulation of reactive oxygen species (ROS) and ROS-induced cellular damage.
+The molecule is structurally combined with an organic nitrate. It is a potassium-channel opener that causes vasodilatation of arterioles and large coronary arteries. Its nitrate-like properties produce venous vasodilation through stimulation of guanylate cyclase.",2-(pyridine-3-carbonylamino)ethyl nitrate
+C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC(=C4)O,The molecule is a hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite and a xenoestrogen.,chrysen-2-ol
+CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O,"The molecule is a methanesulfonate salt obtained from pergolide by mixing eqimolar amount of pergolide and methanesulfonic acid. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug, a dopamine agonist and a geroprotector. It contains a pergolide(1+).
+The molecule is a semi-synthetic ergot derivative and a dopamine agonist with antiparkinson property. Pergolide mesylate binds to and activates dopamine receptor subtypes D1 and D2, resulting in prolactin secretion inhibition, transient increase in serum concentration of growth hormone, and decrease in serum concentration of luteinizing hormone. Direct stimulation of postsynaptic dopamine receptors in the nigrostriatal system, may account for this agent's antiparkinson activity.
+A long-acting dopamine agonist which has been used to treat PARKINSON DISEASE and HYPERPROLACTINEMIA but withdrawn from some markets due to potential for HEART VALVE DISEASES.","(6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid"
+CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O.Cl.Cl,"The molecule is the dihydrochloride salt of cefotiam. It has a role as an antibacterial drug. It contains a cefotiam.
+The molecule is the hydrochloride salt form of cefotiam, a third-generation, semi-synthetic, beta-lactam cephalosporin antibiotic with antibacterial activity. Cefotiam binds to penicillin-binding proteins (PBPs), transpeptidases that are responsible for crosslinking of peptidoglycan. By preventing crosslinking of peptidoglycan, cell wall integrity is lost and cell wall synthesis is halted.
+One of the CEPHALOSPORINS that has a broad spectrum of activity against both gram-positive and gram-negative microorganisms.","(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride"
+CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C,"The molecule is a member of flavanones.
+The molecule is a natural product found in Glycyrrhiza glabra, Sophora jaubertii, and other organisms with data available.","7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one"
+[K+].[I-],"The molecule is an odorless white solid. Sinks and mixes with water. (USCG, 1999)
+The molecule is a metal iodide salt with a K(+) counterion. It is a scavenger of hydroxyl radicals. It has a role as a radical scavenger and an expectorant. It contains an iodide.
+The molecule is used pharmaceutically for emergency use in patients experiencing acute symptoms of severe hyperthyroidism (also known as thyroid storm or thyrotoxic crisis). SSKI can also be used for radioiodine-contamination emergencies or in preparation of thyrotoxic patients for thyroidectomy.
+The molecule is a metal halide composed of potassium and iodide with thyroid protecting and expectorant properties. Potassium iodide can block absorption of radioactive iodine by the thyroid gland through flooding the thyroid with non-radioactive iodine and preventing intake of radioactive molecules, thereby protecting the thyroid from cancer causing radiation. In addition, this agent acts as an expectorant by increasing secretion of respiratory fluids resulting in decreased mucus viscosity.
+The molecule is used as a source of iodine in thyrotoxic crisis and in the preparation of thyrotoxic patients for thyroidectomy. (From Dorland, 27th ed)",potassium;iodide
+C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5,"The molecule is a member of chromones.
+The molecule is a cysteinyl leukotriene receptor-1 antagonist. It antagonizes or reduces bronchospasm caused, principally in asthmatics, by an allergic reaction to accidentally or inadvertently encountered allergens.",N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]-4-(4-phenylbutoxy)benzamide
+CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O,"The molecule is d-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide. It has a role as a photosensitizing agent, a food colouring, an Escherichia coli metabolite, a mouse metabolite, a cofactor, a plant metabolite, a human urinary metabolite, an anti-inflammatory agent, a fundamental metabolite and an antioxidant. It is a vitamin B2 and a flavin. It is a conjugate acid of a riboflavin(1-).
+The molecule is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Formica polyctena, Streptomyces, and other organisms with data available.
+The molecule is an essential human nutrient that is a heat-stable and water-soluble flavin belonging to the vitamin B family. Riboflavin is a precursor of the coenzymes flavin mononucleotide (FMN) and flavin adenine dinucleotide (FAD). These coenzymes are of vital importance in normal tissue respiration, pyridoxine activation, tryptophan to niacin conversion, fat, carbohydrate, and protein metabolism, and glutathione reductase mediated detoxification. Riboflavin may also be involved in maintaining erythrocyte integrity. This vitamin is essential for healthy skin, nails, and hair.
+The molecule is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide. 
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+The molecule is yeast. It occurs in the free form only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as FLAVIN MONONUCLEOTIDE and FLAVIN-ADENINE DINUCLEOTIDE.","7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione"
+CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C,"The molecule is a diterpene alkaloid. It is functionally related to an aconitane.
+The molecule is a natural product found in Delphinium omeiense, Delphinium cuneatum, and other organisms with data available.","(11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate"
+CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O,"The molecule is a natural product found in Veratrum album with data available.
+Mixtures of closely related hypotensive alkaloids from Veratrum album (Liliaceae). They have been used in the treatment of hypertension but have largely been replaced by drugs with fewer adverse effects.","[16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-hydroxy-2-methylbutanoate"
+C1=C(NC=N1)C[C@@H](COP(=O)([O-])[O-])[NH3+],The molecule is conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinol phosphate.,[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propyl] phosphate
+CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I,"The molecule is the meglumine salt form of iodipamide, a tri-iodinated benzoate derivative and an ionic dimeric contrast agent used in diagnostic imaging. When administered in vivo, iodipamide is removed from the liver and secreted into the biliary tract. Like other organic iodine compounds, this agent blocks x-ray and appears opaque on x-ray film; thereby it enhances the visibility of the bile ducts and gallbladder during cholangiography and cholecystography procedures.","3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol"
+C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O.[99Tc],The molecule is a Radioactive Diagnostic Agent. The mechanism of action of technetium tc-99m gluceptate is as a Radiopharmaceutical Activity.,"(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid;technetium-99"
+COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,"The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a dihydroxyflavone and a glycosyloxyflavone. It is functionally related to a 3',5'-di-O-methyltricetin.
+The molecule is a natural product found in Vellozia epidendroides, Sasa kurilensis, and other organisms with data available.","7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one"
+CCCCC(CC)COS(=O)(=O)[O-],"The molecule is a clear, colorless, slightly viscous liquid. (NTP, 1992)
+The molecule is a organosulfate oxoanion that is the conjugate base of 2-ethylhexyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-ethylhexyl sulfate.",2-ethylhexyl sulfate
+CC(=O)O[C@@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O,"The molecule is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
+The molecule is a natural product found in Curcuma kwangsiensis with data available.","[(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate"
+CCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3C(=O)C=CC4=CN=C5C=CC(=CC5=C43)C6=CC7=CC=CC=C7N=C6)C(F)(F)F,"The molecule is a member of the class of pyridoquinolines that is 9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2-one bearing an additional 4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 1. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a N-acylpiperazine, a N-arylpiperazine, an organofluorine compound, a pyridoquinoline and a member of quinolines.","1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one"
+C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)[O-])O)O)O)O)O,The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-L-iduronic acid.,"(2R,3S,4S,5R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylate"
+CCCCCCCC/C=C\CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC/C=C\CCCCCCCC.C(=O)(C(F)(F)F)[O-],"The molecule is a quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion. It is a quaternary ammonium salt and a substituted spermine. It contains a trifluoroacetate.","2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium;2,2,2-trifluoroacetate"
+C1=CC=C(C(=C1)C(=O)SC[C@@H](C(=O)O)N)N,"The molecule is an L-cysteine derivative obtained by formal condensation of the carboxy group of anthranilic acid with the side-chain thiol group of L-cysteine. It is a L-cysteine derivative, a thioester and a non-proteinogenic L-alpha-amino acid. It is functionally related to an anthranilic acid.",(2R)-2-amino-3-(2-aminobenzoyl)sulfanylpropanoic acid
+N.N.N.N.N.N.[Ir+3],The molecule is an iridium coordination entity consisting of six amino groups bound to a central iridium atom. It is a trivalent inorganic cation and an iridium coordination entity.,unknown
+C1=C2C3=C(C(=CC(=C3Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl,"Chlorinated dibenzofurans (CDFs) are a family of chemical that contain one to eight chlorine atoms attached to the carbon atoms of the parent chemical, dibenzofuran. The CDF family contains 135 individual compounds (known as congeners) with varying harmful health and environmental effects. Of these 135 compounds, those that contain chlorine atoms at the 2,3,7,8-positions of the parent dibenzofuran molecule are especially harmful. Other than for laboratory use of small amounts of CDFs for research and development purposes, these chemicals are not deliberately produced by industry. Most CDFs are produced in very small amounts as unwanted impurities of certain products and processes utilizing chlorinated compounds. Only a few of the 135 CDF compounds have been produced in large enough quantities so that their properties, such as color, smell, taste, and toxicity could be studied. (L952)","1,2,4,6,7,8-hexachlorodibenzofuran"
+C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F,"The molecule is a benzodiazepine.
+The molecule is a drug which is a benzodiazepine derivative. It induces impairment of motor function and has hypnotic properties. Quazepam is used to treat insomnia.
+The molecule is a Benzodiazepine.
+The molecule is an orally available benzodiazepine used to treat insomnia. As with most benzodiazepines, quazepam therapy has not been associated with serum aminotransferase or alkaline phosphatase elevations, and clinically apparent liver injury from quazepam has not been reported and must be very rare, if it occurs at all.
+The molecule is a synthetic benzodiazepine derivative with anxiolytic, sedative and hypnotic properties. Quazepam and its major metabolite 2-oxoquazepam potentiate gamma-aminobutyric acid (GABA) activity by binding to the benzodiazepine-1 recognition site (BZ-1) within the GABA-A receptor, located in the limbic, neocortical and mesencephalic reticular system. This increases the frequency of GABA-activated chloride channel opening events, allowing the flow of chloride ions into the neuron leading to membrane hyperpolarization and decreased neuronal excitability.
+The molecule is only found in individuals that have used or taken this drug. It is a drug which is a benzodiazepine derivative. It induces impairment of motor function and has hypnotic properties. Quazepam is used to treat insomnia.Benzodiazepines bind nonspecifically to benzodiazepine receptors, which affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABA<sub>A</sub>) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of the inhibitory neurotransmitter GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell.","7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione"
+C1=CC(=C(C=C1Cl)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2,5-trichloro-3-(2,4-dichlorophenyl)benzene"
+C1=CSC(=C1)C(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of thiophene-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thiophene-2-carboxylic acid.",thiophene-2-carboxylate
+CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C,"The molecule is a commonly used drug, classified as a histamine H2-receptor antagonist, and belongs to the same drug class as [cimetidine] and [famotidine]. This drug helps to prevent and treat gastric-acid associated conditions, including ulcers, because of its ability to decrease gastric acid secretion. Ranitidine is often referred to as Zantac, and is available in various forms, including tablet, injection, and effervescent tablet preparations.  The prevalence of GERD is thought to be 10-20% in western countries. Ranitidine has proven to be an effective treatment for relieving uncomfortable symptoms of gastric acid associated conditions and is therefore widely used in GERD and other gastric-acid related conditions.
+The molecule is a Histamine-2 Receptor Antagonist. The mechanism of action of ranitidine is as a Histamine H2 Receptor Antagonist.
+The molecule is a member of the class of histamine H2-receptor antagonists with antacid activity. Ranitidine is a competitive and reversible inhibitor of the action of histamine, released by enterochromaffin-like (ECL) cells, at the histamine H2-receptors on parietal cells in the stomach, thereby inhibiting the normal and meal-stimulated secretion of stomach acid. In addition, other substances that promote acid secretion have a reduced effect on parietal cells when the H2 receptors are blocked.
+The molecule is used to treat gastrointestinal ulcers.","1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine"
+CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3,"The molecule is a member of tryptamines. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It is functionally related to a N,N-dimethyltryptamine.
+The molecule is a triptan drug used for the treatment of migraine headaches. It is a selective 5-hydroxytryptamine1 receptor subtype agonist.
+The molecule is a Serotonin-1b and Serotonin-1d Receptor Agonist. The mechanism of action of rizatriptan is as a Serotonin 1b Receptor Agonist, and Serotonin 1d Receptor Agonist.
+The molecule is only found in individuals that have used or taken this drug. It is a triptan drug used for the treatment of migraine headaches. It is a selective 5-hydroxytryptamine1 receptor subtype agonist.Three distinct pharmacological actions have been implicated in the antimigraine effect of the triptans: (1) stimulation of presynaptic 5-HT1D receptors, which serves to inhibit both dural vasodilation and inflammation; (2) direct inhibition of trigeminal nuclei cell excitability via 5-HT1B/1D receptor agonism in the brainstem and (3) vasoconstriction of meningeal, dural, cerebral or pial vessels as a result of vascular 5-HT1B receptor agonism.","N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine"
+CCCCCCC[C@H](C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O,"The molecule is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with nonan-2-ol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as an antileishmanial agent and a plant metabolite. It is functionally related to a 2-nonanol.","[(2S)-nonan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate"
+C[C@H]1C(=O)C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O,"The molecule is a pentacyclic triterpenoid that is friedelin substituted by a beta-hydroxy group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a cyclic terpene ketone and a pentacyclic triterpenoid. It is functionally related to a friedelin.
+The molecule is a natural product found in Polyporus umbellatus with data available.","(1R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one"
+CC(C)C1=C[C@@]2(CC[C@H]3[C@@]4(CCC[C@@]3(C2=CC1=O)C(=O)OC4)C)O,"The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a tetracyclic diterpenoid and a cyclic terpene ketone.","(1R,7R,10S,11S)-7-hydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,5-diene-4,14-dione"
+CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C/C=C(\C)/CCC=C(C)C)O)O)CC=C(C)C)O,The molecule is a carboxylic ester. It has a role as a metabolite. It is functionally related to a phloroglucinol.,"2-acetyl-4-[[3-butanoyl-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one"
+CCCCC[C@H](C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O,"The molecule is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite.
+The molecule is a natural product found in Piper obliquum with data available.","[(2S)-heptan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate"
+C/C=C/C1=C(C(=CC2=C1[C@@](C(=O)O2)(C)NC(=O)/C=C/C(=O)O)O)O,"The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a propenyl group at position 4, hydroxy groups at positions 5 and 6, methyl group at position 3 and a [(2E)-3-carboxyprop-2-enoyl]nitrilo group at position 3. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent, an EC 3.5.1.88 (peptide deformylase) inhibitor and an Aspergillus metabolite. It is a member of 1-benzofurans, a gamma-lactone, a polyphenol, a monocarboxylic acid and a dicarboxylic acid monoamide.","(E)-4-[[(3R)-5,6-dihydroxy-3-methyl-2-oxo-4-[(E)-prop-1-enyl]-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic acid"
+C(CC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)C[C@@H](C(=O)[O-])[NH3+],The molecule is an L-alpha-amino acid anion comprising fructoselysine 6-phosphate having deprotonated carboxy and phosphate groups and both amino groups protonated; major species at pH 7.3. It is an organophosphate oxoanion and a L-alpha-amino acid anion. It is a conjugate base of a fructoselysine 6-phosphate.,"(2S)-2-azaniumyl-6-[[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonatooxyhexyl]azaniumyl]hexanoate"
+C(CCNCC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C[C@@H](C(=O)O)N,"The molecule is an L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group. It has a role as an Escherichia coli metabolite. It is a L-lysine derivative, an amino sugar phosphate and a non-proteinogenic L-alpha-amino acid. It is functionally related to a keto-D-fructose. It is a conjugate acid of a fructoselysine 6-phosphate(1-).
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Euglena gracilis with data available.","(2S)-2-amino-6-[[(3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexyl]amino]hexanoic acid"
+CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,"The molecule is a lipid A derivative having an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a (heptosyl)2-(KDO)2-lipid A(6-).","(2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid"
+C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C,"The molecule is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-acetamido-4,6-dideoxy-D-glucose. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-glucose.","[(3R,4S,5S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate"
+CC1CC2=CC(=C(C(=C2CO1)O)C)OC,"The molecule is a 2-benzopyran.
+The molecule is a natural product found in Penicillium steckii, Penicillium citrinum, and Penicillium corylophilum with data available.","6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-ol"
+C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)O,"The molecule is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carboxy group. It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic carboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1-carboxylate.","5,10-dihydrophenazine-1-carboxylic acid"
+C[C@@H](C[C@@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C,"The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,24-diene substituted by an oxo group at position 3 and a methoxy group at position 23 (the 23S stereoisomer). It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an ether.","(5R,9R,10R,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one"
+C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](CC(=O)C4(C)C)O)C)C)C,"The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanost-5-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 1. It has a role as a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a tirucallane triterpenoid and a 3-oxo-Delta(5)-steroid.","(1R,8R,9S,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one"
+CCCC(=O)CC[C@@H]1C2=CC(=C(C(=C2C(=O)O1)O)OC)OC,"The molecule is a member of 2-benzofurans. It has a role as a metabolite.
+The molecule is a natural product found in Colletotrichum with data available.","(3R)-7-hydroxy-5,6-dimethoxy-3-(3-oxohexyl)-3H-2-benzofuran-1-one"
+C/C/1=C/C[C@@]2([C@@H](CC[C@]3([C@@H](O3)CC1)C)[C@H](CC2=O)C(=C)C)C,"The molecule is a diterpenoid. It has a role as a metabolite.
+The molecule is a natural product found in Dictyota spiralis with data available.","(1S,4S,6S,9Z,12R,15S)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-one"
+C/C=C(\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C(C)(C)O)OC(=O)C)O)O)C,"The molecule is a limonoid that is the 30-acetyl derivative of trichagmalin F. It has been isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It is functionally related to a trichagmalin F, a 2-hydroxyisobutyric acid and a tiglic acid.","[(1S,2S,5R,6R,9R,12S,13S,14S,15S,17R,18S)-12-acetyloxy-6-(furan-3-yl)-13,17-dihydroxy-9-(2-hydroxy-2-methylpropanoyl)oxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-14-yl] (E)-2-methylbut-2-enoate"
+C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O,"The molecule is a triterpenoid saponin that is asiatic acid attached to a a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a triterpenoid saponin. It is functionally related to an asiatic acid. It derives from a hydride of an ursane.","[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate"
+C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCCCC3=CC=C(C=C3)O,"The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.","(3S,4aR,7aR)-3-[12-(4-hydroxyphenyl)dodecyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one"
+C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCC3=CC=C(C=C3)O,"The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone, an organic heterobicyclic compound and a member of phenols.","(3S,4aR,7aR)-3-[10-(4-hydroxyphenyl)decyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one"
+C1=CC(=C(C=C1C2=C(C(=CC(=C2)Cl)Cl)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2,5-trichloro-3-(3,4-dichlorophenyl)benzene"
+C1=CC2=C(C=C1Cl)OC3=C2C(=CC(=C3Cl)Cl)Cl,"Chlorinated dibenzofurans (CDFs) are a family of chemical that contain one to eight chlorine atoms attached to the carbon atoms of the parent chemical, dibenzofuran. The CDF family contains 135 individual compounds (known as congeners) with varying harmful health and environmental effects. Of these 135 compounds, those that contain chlorine atoms at the 2,3,7,8-positions of the parent dibenzofuran molecule are especially harmful. Other than for laboratory use of small amounts of CDFs for research and development purposes, these chemicals are not deliberately produced by industry. Most CDFs are produced in very small amounts as unwanted impurities of certain products and processes utilizing chlorinated compounds. Only a few of the 135 CDF compounds have been produced in large enough quantities so that their properties, such as color, smell, taste, and toxicity could be studied. (L952)","1,3,4,7-tetrachlorodibenzofuran"
+CCC/C=C/C=C/C1=C(C=C(C(=C1C=O)O)CC=C(C)C)O,"The molecule is a member of hydroquinones. It has a role as a metabolite.
+The molecule is a natural product found in Aspergillus chevalieri and Aspergillus glaucus with data available.","2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde"
+CC(=O)N[C@@H](CCC[C@@H](C(=O)[O-])N)C(=O)[O-],"The molecule is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of N-acetyl-LL-2,6-diaminopimelic acid. It is functionally related to a pimelate(2-). It is a conjugate base of a N-acetyl-LL-2,6-diaminopimelic acid.","(2S,6S)-2-acetamido-6-aminoheptanedioate"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]([C@H](CO)O)[C@@H]([C@@H](CO)O)O)O)O)O,The molecule is an alpha-L-rhamnoside consisting of D-glucitol having an alpha-L-rhamnosyl residue attached at the 3-position. It is functionally related to a D-glucitol.,"(2R,3R,4R,5S)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,3,5,6-pentol"
+C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2O[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO,"The molecule is a concentrated mixture of anthranol glycosides from cascara sagrada (dried bark of Rhamnus p.) and used as a laxative in constipation and various medical conditions, stimulant laxative Casanthranol encourages bowel movements by acting on the intestinal wall to increase muscle contractions. (NCI04)","(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one"
+C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+],The molecule is an organic cation obtained by protonation of the five amino groups of tobramycin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tobramycin.,"[(1S,2R,3S,4S,5R)-5-azaniumyl-2-[(2R,3R,5S,6R)-3-azaniumyl-6-(azaniumylmethyl)-5-hydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]azanium"
+C=CCC1=CC2=C(C=C1)OCO2,"Safrole appears as clear colorless or slightly yellow liquid with the odor of sassafras. Denser than water (density 1.09 g / cm3) and insoluble in water. Hence sinks in water. Obtained from oil of sassafras or oil of camphor.
+The molecule is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. It has a role as a plant metabolite, a flavouring agent, an insecticide and a metabolite.
+The molecule is a natural product found in Elettaria cardamomum, Curcuma amada, and other organisms with data available.
+The molecule is a naturally-occurring, colorless to slightly yellow liquid that is soluble in ethanol, ether, and chloroform. Safrole is no longer used in the United States. Minimal exposure to safrole may occur through the use of edible spices, including nutmeg and mace, which contain low levels of this compound. It is reasonably anticipated to be a human carcinogen. (NCI05)
+The molecule is found in anise. Safrole occurs in nutmeg. Banned by FDA for use in food. Safrole is formerly used as a food flavour It is a precursor in the synthesis of the insecticide synergist piperonyl butoxide and the recreational drug MDMA (Ecstacy). Safrole is a natural plant constituent, found in oil of sassafras and certain other essential oils. It is a member of the methylenedioxybenzene group of compounds, many of which (e.g. piperonyl butoxide) are extensively used as insecticide synergists. Safrole is a major source of human exposure to safrole is through consumption of spices, such as nutmeg, cinnamon and black pepper, in which safrole is a constituent. Safrole is also present in root beer, and has been used as an additive in chewing gum, toothpaste, soaps and certain pharmaceutical preparations. Safrole is a weak hepatocarcinogen and it is a matter of considerable interest whether the ally1 moiety or the methylenedioxy group, or both, are involved in the mechanism of its carcinogenesis. Safrole is extensively metabolized, giving rise to a large number of metabolites. Metabolism involves essentially two major routes, oxidation of the ally1 side chain, and oxidation of the methylenedioxy group with subsequent cleavage to form the catechol. Safrole undergoes oxidation of the allylic group to yield the 2, 3-epoxide (safrole epoxide). The dihydrodiol is one of the metabolites of safrole, and presumably arises from the hydration of the 2, 3-epoxide. The principal route of metabolism of safrole is through cleavage of the methylenedioxy group, the major metabolites being allylcatechol and its isomer, propenylcatechol. Eugenol and its isomer I-methoxy- 2-hydroxy-4-allylbenzene have been detected as minor metabolites in the rat, mouse and man. ; Safrole, also known as shikimol, is a colorless or slightly yellow oily liquid. It is typically extracted from the root-bark or the fruit of sassafras plants in the form of sassafras oil, or synthesized from other related methylenedioxy compounds. It is the principal component of brown camphor oil, and is found in small amounts in a wide variety of plants, where it functions as a natural pesticide. The Ocotea cymbarum[verification needed] oil made of the Ocotea pretiosa[verification needed], a plant growing in Brazil, and sassafras oil made of Sassafras albidum, a tree growing in eastern North America, are the main natural sources for safrole. It has a characteristic candy-shop aroma. Safrole has been shown to exhibit antibiotic and anti-angiogenic functions  (A3314, A3315, A3316).
+The molecule is a constituent of several VOLATILE OILS, notably SASSAFRAS oil. It is a precursor in the synthesis of the insecticide PIPERONYL BUTOXIDE and the drug N-methyl-3,4-methylenedioxyamphetamine (MDMA).","5-prop-2-enyl-1,3-benzodioxole"
+CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C,"The molecule is a naturally occurring capsaicin analog found in the latex of the cactus Euphorbia resinifera with analgesic activity. Resiniferatoxin (RTX) binds to and activates the transient receptor potential vanilloid 1 (TRPV1), a non-selective cation channel in the plasma membrane of primary afferent sensory neurons. This increases the permeability to cations, and leads to an influx of calcium and sodium ions. This results in membrane depolarization, causing an irritant effect, followed by desensitization of the sensory neurons thereby inhibiting signal conduction in afferent pain pathways and causing analgesia. TRPV1, a member of the transient receptor potential channel (TRP) superfamily, is a heat- and chemo-sensitive calcium/sodium ion channel that is selectively expressed in a subpopulation of pain-sensing primary afferent neurons.","(13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxy-3-methoxyphenyl)acetate"
+C[C@@H]1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)OC)O)C)[O-])(C)C,The molecule is a phenolate anion obtained by deprotonation of the 4-hydroxy group of deoxyherqueinone. It is the major microspecies at pH 7.3. It has a role as an antibacterial agent and a fungal metabolite. It is a conjugate base of a deoxyherqueinone.,"(9R)-4,6-dihydroxy-5-methoxy-1,8,8,9-tetramethyl-3-oxo-9H-phenaleno[1,2-b]furan-7-olate"
+C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O,"The molecule is a dimeric benzoate ester obtained by intermolecular condensation between the carboxy of one molecule of salicylic acid with the phenol group of a second. It is a prodrug for salycylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a hypoglycemic agent, an antineoplastic agent, an EC 3.5.2.6 (beta-lactamase) inhibitor and a prodrug. It is a benzoate ester, a member of benzoic acids, a member of phenols and a member of salicylates. It is functionally related to a salicylic acid.
+The molecule is a nonsteroidal anti-inflammatory agent for oral administration. Salsalate's mode of action as an anti-inflammatory and antirheumatic agent may be due to inhibition of synthesis and release of prostaglandins. The usefulness of salicylic acid, the active in vivo product of salsalate, in the treatment of arthritic disorders has been established. In contrast to aspirin, salsalate causes no greater fecal gastrointestinal blood loss than placebo. Salsalate is readily soluble in the small intestine where it is partially hydrolyzed to two molecules of salicylic acid. A significant portion of the parent compound is absorbed unchanged and undergoes rapid esterase hydrolysis in the body. The parent compound has an elimination half-life of about 1 hour. Salicylic acid (the active metabolite) biotransformation is saturated at anti-inflammatory doses of salsalate. Such capacity limited biotransformation results in an increase in the half-life of salicylic acid from 3.5 to 16 or more hours.
+The molecule is a nonacetylated dimer of salicylic acid that is used in the treatment of chronic arthritis as an analgesic and antipyretic. Salsalate can cause moderate serum aminotransferase elevations when given in high doses in a manner similar to aspirin.
+The molecule is an orally available salicylate and non-steroidal anti-inflammatory drug (NSAID), with anti-inflammatory, analgesic and antipyretic activities. As a prodrug, salsalate is hydrolyzed to salicylic acid which inhibits the expression of cyclooxygenase (COX) enzymes. This prevents the conversion of arachidonic acid into prostaglandin precursors and leads to decreased formation of prostaglandins that are involved in pain, fever and inflammation. In addition, salsalate appears to inhibit nuclear factor-kappa B (NF-kB), thereby preventing activation of the NF-kB-mediated pathway and the expression of genes involved in inflammation.",2-(2-hydroxybenzoyl)oxybenzoic acid
+C1C2CC3CC1CC(C2)(C3)[NH3+].[Cl-],"The molecule is a hydrochloride obtained by combining amantadine and hydrochloric acid in equimolar amounts. It has a role as a dopamine agonist, a NMDA receptor antagonist and an antiviral agent. It contains an adamantan-1-aminium.",1-adamantylazanium;chloride
+CC(C)C1CCC(=C)CC1,"The molecule is a monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position. It derives from a hydride of a p-menthane.
+The molecule is a natural product found in Nepeta nepetella and Canarium zeylanicum with data available.",1-methylidene-4-propan-2-ylcyclohexane
+C1=CC(=CC=C1/C=N/NC(=N/N=C/C2=CC=C(C=C2)Cl)N)Cl,"The molecule is identified as a coccidiostat drug, which slows both the growth and reproductive cycles of coccidian parasites. Robenidine is used to control coccidiosis, a lethal infection in poultry which has shown a significant economic burden. Despite the availability of other agents to treat coccidiosis, robenidine has been proven to be effective in delaying the development of antibiotic resistance through intermittent and rotating use with other antimicrobials. Farmers alternate the use of robenidine with other antimicrobial agents in order to maintain effectiveness by slowing the development of antimicrobial resistance.",unknown
+C1CC(C(=O)NC1)N,"The molecule is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group. It has a role as a human metabolite. It is a member of piperidones, a primary amino compound and a delta-lactam.",3-aminopiperidin-2-one
+CCC(C)C1=NC=CN=C1OC,"The molecule is a member of pyrazines and an aromatic ether.
+The molecule is a natural product found in Danaus plexippus, Zingiber mioga, and other organisms with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",2-butan-2-yl-3-methoxypyrazine
+CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C,"The molecule is a diterpenoid.
+The molecule is a natural product found in Salvia sclarea and Nicotiana with data available.","1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol"
+[Mg+2].[Br-].[Br-],"The molecule is a chemical compound of magnesium and bromine. It is often used as a mild sedative and as an anticonvulsant for treatment of nervous disorders. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L657)",unknown
+CC1=C(C(=CC=C1)C=O)O,The molecule is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group. It is a member of benzaldehydes and a member of phenols. It is functionally related to a salicylaldehyde.,2-hydroxy-3-methylbenzaldehyde
+C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N,"The molecule is a cyanopyrrolidine-based, orally bioavailable inhibitor of dipeptidyl peptidase 4 (DPP-4), with hypoglycemic activity. Vildagliptin's cyano moiety undergoes hydrolysis and this inactive metabolite is excreted mainly via the urine.",1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
+CC(=CCC/C(=C/C(=O)O)/C)C,"The molecule is a polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2E-isomer). It has a role as a pheromone, an EC 1.14.18.1 (tyrosinase) inhibitor, a plant metabolite, an antifungal agent and a melanin synthesis inhibitor. It is a polyunsaturated fatty acid, a methyl-branched fatty acid, a monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a geranate.
+The molecule is a natural product found in Pectis elongata, Vitis vinifera, and other organisms with data available.","(2E)-3,7-dimethylocta-2,6-dienoic acid"
+C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O)OS(=O)(=O)O,"The molecule is a quercetin bissulfate having the sulfo groups at the 3- and 4'-positions. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin-7-olate 3,4'-bissulfate(3-).","[5,7-dihydroxy-2-(3-hydroxy-4-sulfooxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate"
+C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,"The molecule is an apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet It has a role as a platelet aggregation inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an antineoplastic agent and a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It is functionally related to an apigenin. It is a conjugate acid of a vitexin-7-olate.
+The molecule is a natural product found in Itea chinensis, Salacia chinensis, and other organisms with data available.","5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one"
+COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,"The molecule is a monomethoxyflavone that is the 4'-methyl ether derivative of apigenin. It has a role as an anticonvulsant and a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It is functionally related to an apigenin. It is a conjugate acid of a 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate.
+The molecule is a natural product found in Verbascum lychnitis, Odontites viscosus, and other organisms with data available.","5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,"The molecule is a quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as an antioxidant, an antileishmanial agent, an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-L-rhamnoside and a quercetin O-glycoside. It is a conjugate acid of a quercitrin-7-olate.","2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one"
+CCCCCCCC/C=C/CCCCCCCC(=O)OC,"The molecule is a fatty acid methyl ester.
+The molecule is a natural product found in Abies spectabilis and Ganoderma carnosum with data available.",methyl (E)-octadec-9-enoate
+CCC/C=C\[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,"The molecule is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,14Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13S. It has a role as a Brassica napus metabolite. It is functionally related to a (9Z,11E,14Z)-octadeca-9,11,14-trienoic acid. It is a conjugate acid of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoate.","(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid"
+CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C,"The molecule is the all-trans-isomer of zeta-carotene. It has a role as a plant metabolite.
+The molecule is a natural product found in Lonicera japonica, Rhodospirillum rubrum, and other organisms with data available.","(6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene"
+C(CCC(=O)O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O,"The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a leukotriene, an alpha,omega-dicarboxylic acid and a hydroxy carboxylic acid. It is functionally related to a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-).
+The molecule is a natural product found in Homo sapiens with data available.","(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid"
+C1=CC=C(C(=C1)/C=C/C(=O)C(=O)O)O,The molecule is a pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry. It is functionally related to a pyruvic acid. It is a conjugate acid of a (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate.,(E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid
+C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O,"The molecule is a macrolide antibiotic that has formula C33H47NO13, produced by several Streptomyces species including Streptomyces natalensis. It exhibits broad spectrum antifungal activity and used in eye drops, and as a food preservative, and also as a postharvest biofungicide for citrus and other fruit crops. It has a role as an antimicrobial food preservative, a bacterial metabolite, an apoptosis inducer, an ophthalmology drug and an antifungal agrochemical. It is an antibiotic antifungal drug, a macrolide antibiotic, a polyene antibiotic, an epoxide, a dicarboxylic acid monoester and a monosaccharide derivative.","(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid"
+CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O,"The molecule is a tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of a (15Z)-tetracosenoate.
+The molecule is a natural product found in Tropaeolum speciosum, Calophyllum inophyllum, and other organisms with data available.",(Z)-tetracos-15-enoic acid
+C1=C(C=C(C(=C1O)O)O)/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O,"The molecule is the 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers. It has a role as a metabolite. It is a member of phenols and a member of 1-benzofurans.","(2Z)-4,6-dihydroxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-one"
+CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C,The molecule is an epoxycarotenoid of beta-carotene. It has a role as a plant metabolite. It is functionally related to a beta-carotene.,"2,2,6-trimethyl-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane"
+COC1=C(C=CC(=C1)O)C/C=C/C2=CC=C(C=C2)O,"The molecule is a member of phenols.
+The molecule is a natural product found in Dalbergia parviflora and Pisum sativum with data available.",4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]-3-methoxyphenol
+CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4,"The molecule is a cyclic peptide.
+The molecule is a natural product found in Melochia corchorifolia and Discaria americana with data available.","(2S)-N-[(3R,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide"
+COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O,"The molecule is a dimethoxyflavone that is the 7,4'-dimethyl ether derivative of apigenin. It has a role as a plant metabolite. It is a dimethoxyflavone and a monohydroxyflavone. It is functionally related to an apigenin.",5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
+CC1(C=CC2=C(O1)C3=C(C=C2)C(=O)C4=C(C=CC=C4O3)O)C,"The molecule is a member of pyranoxanthones.
+The molecule is a natural product found in Calophyllum inophyllum and Calophyllum brasiliense with data available.","8-hydroxy-2,2-dimethylpyrano[3,2-c]xanthen-7-one"
+CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 8 and prenyl groups at positions 2 and 4. It has a role as an antineoplastic agent and a plant metabolite. It is a member of xanthones and a polyphenol.
+The molecule is a natural product found in Morus insignis, Pentadesma butyracea, and other organisms with data available.","1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one"
+CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(C)C)O)O)OC)C,"The molecule is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. It has a role as a plant metabolite. It is a member of phenols, an organic heterotetracyclic compound, a cyclic ketone and a cyclic ether.
+The molecule is a natural product found in Garcinia mangostana with data available.","5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one"
+COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,"The molecule is a xanthone that is bellidifolin in which a beta-Dglucopyranosyl residue is attached at position O-8 via a glycosidic linkage. It is isolated particularly from Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antioxidant and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an aromatic ether and a xanthone glycoside. It is functionally related to a bellidifolin.","1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one"
+C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O,The molecule is a tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has a role as a metabolite. It is functionally related to an apigenin.,"5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one"
+C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O,"The molecule is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has a role as a metabolite. It is functionally related to an apigenin. It is a conjugate acid of a scutellarein(1-).","5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one"
+C1=C2C(=C(C(=C1O)O)O)C3=C4C5=C(C(=C3OC2=O)O)OC(=O)C6=C7C8=C(C(=C(C=C8C(=O)OC7=C(C(=C65)OC4=O)O)O)O)O,"The molecule is a tannin.
+The molecule is a natural product found in Punica granatum and Terminalia with data available.","4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.02,11.03,8.013,31.017,26.018,23.028,32]dotriaconta-1,3,5,7,11,13(31),16,18,20,22,26,28(32)-dodecaene-9,15,24,30-tetrone"
+C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,"The molecule is a hydroxycinnamic acid.
+The molecule is a natural product found in Primulina eburnea, Plantaginaceae, and other organisms with data available.","[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate"
+C=C/C(=C(\C(=O)O)/O)/Cl,"The molecule is a halo fatty acid.
+The molecule is a natural product found in Apis cerana with data available.","(2Z)-3-chloro-2-hydroxypenta-2,4-dienoic acid"
+CC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=CC=C3)O)C,"The molecule is a trihydroxyflavone that is galangin substituted by a prenyl group at position 6. It is a 7-hydroxyflavonol and a trihydroxyflavone. It is functionally related to a galangin.
+The molecule is a natural product found in Glycyrrhiza lepidota with data available.","3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one"
+CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C,"The molecule is a macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin. It has a role as a metabolite.","(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione"
+CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O,"The molecule is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It is a conjugate base of a methymycin(1+).","(3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione"
+C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O,"The molecule is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside.
+The molecule is a natural product found in Salix atrocinerea, Dendroviguiera sphaerocephala, and other organisms with data available.","2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one"
+CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O,"The molecule is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2 and 8 and a farnesyl chain at position 2. It has a role as a plant metabolite, a NF-kappaB inhibitor, an antineoplastic agent, an apoptosis inducer, a Saccharomyces cerevisiae metabolite, a radiation protective agent, an anti-inflammatory agent and a bone density conservation agent. It is a tocotrienol and a vitamin E.","(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol"
+C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O,The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4'. It has a role as an anti-inflammatory agent and an antineoplastic agent. It is a member of chalcones and a member of phenols.,(E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one
+CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O,"The molecule is the maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a carbinoxamine.
+The molecule is an ethanolamine class of H1 antihistamines with mild antimuscarinic and sedative properties. Carbinoxamine diminishes the typical histaminergic effects on H1-receptors in bronchial smooth muscle, capillaries, and gastrointestinal smooth muscle, including vasodilation, bronchoconstriction, increased vascular permeability, pain, itching, and spasmodic contractions of gastrointestinal smooth muscle. Carbinoxamine maleate is used to provide symptomatic relieve of allergic symptoms.","(Z)-but-2-enedioic acid;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine"
+CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O.C(C(CO)(CO)N)O,"The molecule is an organic molecular entity.
+The tromethamine (THAM) salt of the naturally occurring prostaglandin F2 alpha, dinoprost tromethamine occurs as a white to off-white, very hygroscopic, crystalline powder. Dinoprost tromethamine may also be known as dinoprost trometamol, PGF2 alpha THAM, or prostaglandin F2 alpha tromethamine.","2-amino-2-(hydroxymethyl)propane-1,3-diol;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid"
+CCCCCOC1=CC=CC=C1/C(=C\SC)/N2C=CN=C2.Cl,"The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a hydrochloride, an imidazole antifungal drug and a conazole antifungal drug. It contains a neticonazole(1+).",1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;hydrochloride
+CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O,"The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate hydrate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a (S)-tosufloxacin tosylate hydrate, a (R)-tosufloxacin tosylate hydrate and a tosufloxacin tosylate.","7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;4-methylbenzenesulfonic acid;hydrate"
+CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC,The molecule is a macrolide antibiotic. It is used in veterinary medicine for the treatment of bovine respiratory disease and ovine respiratory disease associated with Mannheimia haemolytica.,"(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione"
+CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O,"The molecule is a long-chain fatty acid.
+The molecule is a natural product found in Salpa thompsoni with data available.","(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid"
+CCCCCCCCCCCCCCCC(C(=O)O)O,"The molecule is a 2-hydroxy fatty acid that is heptadecanoic acid (margaric acid) substituted by a hydroxy group at position 2. It is functionally related to a heptadecanoic acid.
+The molecule is a natural product found in Aplysina fistularis, Pseudosuberites, and other organisms with data available.",2-hydroxyheptadecanoic acid
+CCCCC/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)OO,"The molecule is a HPETE in which the hydroxy group is located at position 9 with the four double bonds at positions 5, 7, 11 and 14 (the 5Z,7E,11Z,14Z geoisomer). It is a conjugate acid of a 9-HPETE(1-).","(5Z,7E,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic acid"
+CCCCC/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)O,"The molecule is an EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of an 8,9-EET(1-).
+The molecule is a natural product found in Homo sapiens with data available.","(Z)-7-[3-[(2Z,5Z)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid"
+CCCCC/C=C\C[C@@H]([C@@H](/C=C/C(C/C=C\CCCC(=O)O)O)O)O,"The molecule is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It is functionally related to a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).","(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid"
+CCC(C)CCCC/C=C/CCCCCCCO,"The molecule is a long-chain fatty alcohol.
+The molecule is a natural product found in Averrhoa bilimbi with data available.",(E)-14-methylhexadec-8-en-1-ol
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O,The molecule is biologically active derivative of anandamide It is a N-acylglycine and a fatty amide. It is functionally related to an arachidonic acid. It is a conjugate acid of a N-arachidonoylglycinate.,"2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]acetic acid"
+CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO,The molecule is an N-acylethanolamine 18:2 that is the ethanolamide of linoleic acid. It has a role as an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is functionally related to a linoleic acid.,"(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide"
+CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,"The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide. It has a role as a PPARalpha agonist, an EC 3.5.1.23 (ceramidase) inhibitor and a geroprotector. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid and a N-acylethanolamine 18:1. It is functionally related to an oleic acid.
+The molecule is a natural product found in Euglena gracilis, Saccharomyces cerevisiae, and other organisms with data available.",(Z)-N-(2-hydroxyethyl)octadec-9-enamide
+CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,"The molecule is a steroid. It derives from a hydride of a stigmastane.
+The molecule is a natural product found in Gleichenia japonica, Diplopterygium glaucum, and other organisms with data available.","(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol"
+C[C@H](C/C=C(\C)/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,"The molecule is an ergostanoid.
+The molecule is a natural product found in Zea mays, Panagrellus redivivus, and Caenorhabditis elegans with data available.","(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol"
+C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C,"The molecule is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has a role as a human metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid, a bile acid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate.","(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid"
+C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C,"The molecule is a 3-oxo steroid that is chenodeoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 7alpha-hydroxy steroid and a 3-oxo-5beta-steroid. It is a conjugate acid of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oate.","(4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid"
+C[C@H](CC(CC(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,"The molecule is a 23-hydroxy steroid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a hydride of a 5beta-cholestane.","(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol"
+C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-],"The molecule is the dichloride salt of meso-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester.","1-O-[3-[(1S,2R)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate;dichloride"
+C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H](C(C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,"The molecule is an antibiotic that is used as an anticancer agent in the therapy of testicular and germ cell cancers. Plicamycin causes acute hepatic injury that arises within days of starting therapy, but is usually transient and asymptomatic and rarely leads to jaundice. Plicamycin has not been approved for use as cancer chemotherapy in the United States, but continues to be used on an investigational basis.","(2S)-2-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one"
+CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C,"The molecule is a unique antiseizure medication that is widely used in treatment of partial and generalized seizures as well as for bipolar disorder, migraines and weight loss. Topiramate has been rarely associated with hepatic injury and largely when used in combination with other anticonvulsant medications.
+The molecule is a anti-epileptic drug used to manage seizures and prevent migraines. It was initially approved by the FDA in 1996. In 2004, topiramate was approved for the prevention of migraine in adults. Since 2012, the extended-release formulation has been approved in combination with [phentermine] for chronic weight management therapy in adults.   Characteristics that distinguish topiramate from other antiepileptic drugs are a monosaccharide chemical structure containing a sulfamate, and 40% of its mass accounted for by oxygen. Interestingly, topiramate was discovered by chance when attempts were made to formulate a novel antidiabetic drug.
+The molecule is an anticonvulsant drug used to treat epilepsy in both children and adults. In children it is also indicated for treatment of Lennox-Gastaut syndrome (a disorder that causes seizures and developmental delays). It is also Food and Drug Administration (FDA) approved, and now most frequently prescribed for, the prevention of migraines. It has been used by psychiatrists to treat bipolar disorder, although it is not FDA approved for this purpose and such use is somewhat controversial. This drug has been investigated for use in treatment of obesity, especially to aid in the reduction of binge eating, and also as a possible treatment for alcoholism. However, these uses are not actively promoted by the manufacturer, and like its use for bipolar disorder, are 'off-label' uses. The drug is also used in clinical trials to treat Post Traumatic Stress Disorder. A pilot study suggests that Topiramate is possibly effective against infantile spasm; Chemically, topiramate is a sulfamate-substituted monosaccharide, related to fructose, a rather unusual chemical structure for an anticonvulsant. Topiramate is quickly absorbed after oral use. Most of the drug (70%) is excreted in the urine as unchanged drug. The remainder is extensively metabolized by hydroxylation, hydrolysis, and glucuronidation. Six metabolites have been identified in humans, none of which constitutes more than 5% of an administered dose. Topiramate enhances GABA-activated chloride channels. In addition, topiramate inhibits excitatory neurotransmission, through actions on kainate and AMPA receptors. There is evidence that topiramate has a specific effect on GluR5 kainate receptors. It is also an inhibitor of carbonic anhydrase, particularly subtypes II and IV, but this action is weak and unlikely to be related to its anticonvulsant actions, but may account for the bad taste and the development of renal stones seen during treatment. Its possible effect as a mood stabilizer seems to occur before anticonvulsant qualities at lower dosages. Topiramate inhibits maximal electroshock and pentylenetetrazol-induced seizures as well as partial and secondarily generalized tonic-clonic seizures in the kindling model, findings predictive of a broad spectrum of antiseizure activities clinically; Johnson. It is used to treat epilepsy in both children and adults. In children it is also indicated for treatment of Lennox-Gastaut syndrome (a disorder that causes seizures and developmental delays). It is also Food and Drug Administration (FDA) approved for, and now most frequently prescribed for, the prevention of migraines. It has been used by psychiatrists to treat bipolar disorder, although it is not FDA approved for this purpose and such use is somewhat controversial. This drug has been investigated for use in treatment of obesity, especially to aid in the reduction of binge eating, and also as a possible treatment for alcoholism. However, these uses are not actively promoted by the manufacturer, and like its use for bipolar disorder, are 'off-label' uses. The drug is also used in clinical trials to treat Post Traumatic Stress Disorder. A pilot study suggests that Topiramate is possibly effective against infantile spasm. In May 2006 the U.S. National Institutes of Health web site clinicaltrials.gov listed several studies sponsored by Ortho-McNeil which propose to examine the use of topiramate on migraine, cluster, and severe headaches within various demographics; Topiramate (brand name: Topamax) is an anticonvulsant drug produced by Ortho-McNeil, a division of Johnson & Topiramate (brand name: Topamax) is an anticonvulsant drug produced by Ortho-McNeil, a division of Johnson & Johnson. It is used to treat epilepsy in both children and adults. In children it is also indicated for treatment of Lennox-Gastaut syndrome (a disorder that causes seizures and developmental delays). It is also Food and Drug Administration (FDA) approved for, and now most frequently prescribed for, the prevention of migraines. It has been used by psychiatrists to treat bipolar disorder, although it is not FDA approved for this purpose and such use is somewhat controversial. This drug has been investigated for use in treatment of obesity, especially to aid in the reduction of binge eating, and also as a possible treatment for alcoholism. However, these uses are not actively promoted by the manufacturer, and like its use for bipolar disorder, are 'off-label' uses. The drug is also used in clinical trials to treat Post Traumatic Stress Disorder. A pilot study suggests that Topiramate is possibly effective against infantile spasm. In May 2006 the U.S. National Institutes of Health web site clinicaltrials.gov listed several studies sponsored by Ortho-McNeil which propose to examine the use of topiramate on migraine, cluster, and severe headaches within various demographics.","[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate"
+C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)O,The molecule is a phenol having the structure of stilbene with a hydroxy function at C-4 of one of the phenyl rings; the stereochemistry across the alkene bond is not specified. It derives from a hydride of a stilbene.,4-[(E)-2-phenylethenyl]phenol
+CCCCC[C@H](/C=C/C=C\CCCCCCCC(=O)O)OO,"The molecule is the (R)-enantiomer of 13-HPODE It is functionally related to an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(R)-HPODE(1-). It is an enantiomer of a 13(S)-HPODE.","(9Z,11E,13R)-13-hydroperoxyoctadeca-9,11-dienoic acid"
+C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O,"The molecule is a metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity. It has a role as a Penicillium metabolite.
+A metabolite from Penicillium brefeldianum that exhibits a wide range of antibiotic activity.","(1R,2R,3E,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one"
+CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC,"The molecule is a 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine in which the double bonds in each fatty acyl group are at positions 9 and 12 and have Z configuration. It is a 1-linoleoyl-2-acyl-sn-glycero-3-phosphocholine and a 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine. It is functionally related to a linoleic acid.","[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate"
+CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O,"The molecule is an amino trisaccharide that is the carbohydrate portion of ganglioside GM3. It comprises a linear sequence of alpha-N-acetylneuraminyl, beta-D-galactosyl and beta-D-glucose residues linked (2->3) and (1->4). It has a role as an epitope and a mammalian metabolite.
+The molecule is a natural product found in Bos taurus with data available.","(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,"The molecule is an amino trisaccharide consisting of two D-mannose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. An intermediate glycan structure of glycosylated proteins It is a glucosamine oligosaccharide and an amino trisaccharide.","N-[(2R,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)C(=O)O,The molecule is a solid. This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. It targets the protein hypoxia-inducible factor 1-alpha inhibitor.,(2R)-2-(oxaloamino)-3-phenylpropanoic acid
+C[C@H]1COC(=N1)C2=CC(=C(C=C2)OCCCCCCCC3=CC(=NO3)C)Cl,The molecule isoxazole is a solid. This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 5-(7-(6-chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole targets the protein genome polyprotein.,"5-[7-[2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole"
+C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O)O)O)O,"The molecule is a trisaccharide consisting of three beta-D-xylose units connected via (1->4)-linkages.
+The molecule is a natural product found in Litsea monopetala and Saccharum officinarum with data available.","(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol"
+CCC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC4=C(C=C3)OCCO4,The molecule is under investigation in clinical trial NCT03320941 (A Dose-finding Study to Evaluate the Change in Weight After Treatment With LIK066 in Japanese Patients With Obesity).,"(2S,3R,4R,5S,6R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol"
+C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O,The molecule is conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group It is a conjugate base of a gibberellin A3 O-beta-D-glucoside.,"(1R,2R,5S,8S,9S,10R,11S,12S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate"
+CC(C)(COP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C[N+](C)(C)C)O)O,The molecule is a 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl. It is a 3-hydroxy fatty acyl-CoA and an ammonium betaine. It is a conjugate acid of a (S)-carnitinyl-CoA(3-).,"[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[(3S)-3-hydroxy-4-(trimethylazaniumyl)butanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] phosphate"
+C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O,The molecule is a linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage. It has a role as an epitope.,"(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-2,3,5-triol"
+C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2[C@@H](CO)O)O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)N)OC6[C@@H]([C@H](C([C@@H]([C@@H]6O)O)O)O)O)CO)CO)O)CO)O)O)O)O)O)O,The molecule is a glycoside comprising the linear pentasaccharide alpha-Galp(1->3)-beta-Galf-(1->3)-alpha-Manp-(1->3)-alpha-Manp-(1->4)-alpha-GlcpN in (1->6)-linkage with myo-inositol. It is a glycoside and a pentasaccharide derivative. It is functionally related to a myo-inositol.,"(1R,2S,4S,5S)-6-[(2R,3R,4R,5S,6R)-3-amino-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol"
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O,"The molecule is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 11, 14, 17 and 20 (the 11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoate.","(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoic acid"
+C[C@H](/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)O)O,"The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21R-positions. It has a role as a human xenobiotic metabolite, an angiogenesis inhibitor, an apoptosis inhibitor and a mouse metabolite. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid.","(4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-14,21-dihydroxydocosa-4,7,10,12,16,19-hexaenoic acid"
+CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O,"The molecule is a lysophosphatidylcholine 20:2 in which the acyl group is specified as (11Z,14Z)-icosadienoyl and is located at position 1. It is functionally related to an (11Z,14Z)-icosadienoic acid.","[(2R)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate"
+CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] hexadecanoate
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)O,"The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has a role as a metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 22:6. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.","[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate"
+CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCC,"The molecule is a phosphatidyl-L-serine.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-nonadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
+CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N,"The molecule is a phosphatidyl-L-serine.
+The molecule is a natural product found in Lysiphlebia japonica and Aphis gossypii with data available.","(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid"
+CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O,"The molecule is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It is functionally related to an icosanoic acid.","N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]icosanamide"
+C[C@@]12C[C@@]34C=CC(=O)[C@@]([C@@H]3[C@@H](O1)C[C@@H]2[C@H]4O)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)OC)O,"The molecule is a polycyclic cage that is the methyl ester derivative of 11-hydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of resorcinols, a secondary alcohol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It is functionally related to a platensimycin.","methyl 2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10R,11R)-11-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoate"
+C1CCCCCN2C[C@H]3CC/C=C\CCCCCCN4CC[C@@H]([C@H](C4)CCCC1)[C@H](C3)C2,"The molecule is a member of piperidines. It has a role as a metabolite.
+The molecule is a natural product found in Neopetrosia proxima with data available.","(12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriacont-23-ene"
+CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C5=C(C=C4O)O[C@H](C5)C(=C)C)O)C,"The molecule is an extended flavonoid that is 1,2,6a,11b-tetrahydro-6H-[1]benzofuro[3,2-b]furo[2,3-h]chromene substituted by hydroxy groups at positions 5, 6a and 9, a prenyl group at position 11b, a prop-1-en-2-yl group at position 2 and an oxo group at position 6. It has been isolated from the twigs of Morus nigra. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.","(1R,6R,13S)-10,13,17-trihydroxy-1-(3-methylbut-2-enyl)-6-prop-1-en-2-yl-2,7,14-trioxapentacyclo[11.7.0.03,11.04,8.015,20]icosa-3(11),4(8),9,15(20),16,18-hexaen-12-one"
+CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OCC5=CC4)OC)C)C)(C)C)C,"The molecule is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It is functionally related to a 12-epi-deoxoscalarin.
+The molecule is a natural product found in Hyattella with data available.","[(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate"
+CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)C[C@@]4(CC3)C)C)C,"The molecule is a limonoid that is azadiradione in which the furanyl group at position 17 is replaced by a hydrogen. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a limonoid and a tetracyclic triterpenoid. It is functionally related to an azadiradione.
+The molecule is a natural product found in Azadirachta indica with data available.","[(5R,7R,8R,9R,10R,13S)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate"
+CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@H]5CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)CC7=CNC8=CC=CC=C87)CO)NC(=O)[C@@H](NC5=O)CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N3)[C@@H](C)O)C)[C@@H](C)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)CCCNC(=N)N)CC(=O)N)CC(C)C)C(C)C)[C@@H](C)O)CC(=O)N,"The molecule is a polypeptide. It has a role as a metabolite.
+The molecule is a natural product found in Viola abyssinica with data available.","3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-31-[(2S)-butan-2-yl]-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-82-methyl-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4-propan-2-yl-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid"
+C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C(C(=O)C5)C)C)CC(=O)OC)C)C)OC(=O)C,"The molecule is a limonoid that is salannin in which the furanyl group at position 17 is replaced by an oxo group. Isolated from Azadirachta indica, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent. It is a limonoid, an organic heteropentacyclic compound, an acetate ester, a cyclic terpene ketone, an enone and a methyl ester. It is functionally related to a tiglic acid and a salannin.
+The molecule is a natural product found in Azadirachta indica with data available.","[(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate"
+CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)/CC(=O)CC(=O)NC[C@@H](CC(=O)OC)O)OC,"The molecule is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It is functionally related to a gamma-amino acid.
+The molecule is a natural product found in Lyngbya majuscula with data available.","methyl (3R)-4-[[(Z)-6-chloro-5-[[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]methyl]-3-oxohex-5-enoyl]amino]-3-hydroxybutanoate"
+CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,"The molecule is an off-white powder. Melting point 115 °C. Used as an anti-cancer drug. Carcinogenic.
+The molecule is a unique antineoplastic agent used to treat metastatic pancreatic islet cell carcinoma. Streptozocin has been associated with a high rate of serum enzyme elevation during therapy and to rare instances of severe, clinically apparent acute liver injury.
+The molecule is a methylnitrosourea antineoplastic antibiotic isolated from the bacterium Streptomyces achromogenes.  Streptozocin alkylates DNA, forming inter-strand DNA cross-links and inhibiting DNA synthesis.  Due to its glucose moiety, this agent is readily taken up by pancreatic beta cells, inducing diabetes mellitus at high concentrations.  Unlike other nitrosoureas, streptozocin causes little myelosuppression. (NCI04)
+The molecule is produced by Stretomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals.","1-methyl-1-nitroso-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea"
+C1=C(C=C(C=C1Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2,4,5-tetrachloro-3-(3,5-dichlorophenyl)benzene"
+CC1=CN=C(C=[N+]1[O-])C(=O)O,"The molecule is a pyrazinecarboxylic acid.
+The molecule is a niacin derivative used as a hypolipidemic agent. It is used in low doses and may have less marked adverse effects, although it is unclear whether the recommended dose is as effective as are standard doses of nicotinic acid. Acipimox inhibits the production of triglycerides by the liver and the secretion of VLDL, which leads indirectly to a modest reduction in LDL and increase in HDL. Long-term administration is associated with reduced mortality, but unwanted effects limit its clinical use. Adverse effects include flushing (associated with Prostaglandin D2), palpitations, and GI disturbances. Flushing can be reduced by taking aspirin 20-30 min before taking Acipimox. High doses can cause disorders of liver function, impair glucose tolerance and precipitate gout.",5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)F)C,"The molecule is a 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug and a SMO receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone.
+The molecule is under investigation for the treatment of Scleroderma. Clobetasol has been investigated for the prevention of Psoriasis and Cutaneous Atrophy Due to Corticosteroids.
+The molecule is a Corticosteroid. The mechanism of action of clobetasol is as a Corticosteroid Hormone Receptor Agonist.","(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
+CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O,"The molecule is a prostaglandin Falpha that is the isopropyl ester prodrug of latanoprost free acid. Used in the treatment of open-angle glaucoma and ocular hypertension. It has a role as an antiglaucoma drug, an antihypertensive agent, an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a prodrug. It is a prostaglandins Falpha, a triol and an isopropyl ester. It is functionally related to a latanoprost free acid.
+The molecule is a prodrug analog of prostaglandin F2 alpha that is used to treat elevated intraocular pressure (IOP). It was initially approved by the FDA in 1998. Latanoprost is the first topical prostaglandin F2 alpha analog used for glaucoma treatment. It has been found to be well-tolerated and its use does not normally result in systemic adverse effects like other drugs used to treat elevated intraocular pressure, such as [Timolol]. Another benefit latanoprost is that it can be administered once a day.
+The molecule is a Prostaglandin Analog.","propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate"
+CCCC[C@H](C(=O)N[C@@H](CCCCN)C(=O)OC)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-],"The molecule is a methyl ester resulting from the formal condensation of the carboxy group of N-{[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-D-norleucyl-L-lysine with methanol. It is a partial agonist of somatostatin subtype receptor 3 (Ki = 24 nM) that exhibits anticonvulsant effects. It has a role as a somatostatin receptor agonist. It is a methyl ester, a C-nitro compound, a member of ureas, a L-phenylalanine derivative, a L-lysine derivative, a secondary carboxamide, a member of benzenes and an oligopeptide.",methyl (2S)-6-amino-2-[[(2R)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoyl]amino]hexanoate
+CCCCCCCCC/C=C\CCCCC(=O)O,"The molecule is a hexadecenoic acid in which the double bond is located at position 6 (the Z-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration. It has a role as an antibacterial agent, an antipsoriatic and a metabolite. It is a conjugate acid of a sapienate.",(Z)-hexadec-6-enoic acid
+CCC/C=C\C/C=C\CCCCCCCC(=O)O,"The molecule is a hexadecadienoic acid in which the two double bonds are located at positions 9 and 12 (the 9Z,12Z-isomer). It has a role as a plant metabolite. It is a conjugate acid of a (9Z,12Z)-hexadecadienoate.","(9Z,12Z)-hexadeca-9,12-dienoic acid"
+C1=CC2=C(C(=C1)Cl)OC3=C2C=CC(=C3)Cl,"Chlorinated dibenzofurans (CDFs) are a family of chemical that contain one to eight chlorine atoms attached to the carbon atoms of the parent chemical, dibenzofuran. The CDF family contains 135 individual compounds (known as congeners) with varying harmful health and environmental effects. Of these 135 compounds, those that contain chlorine atoms at the 2,3,7,8-positions of the parent dibenzofuran molecule are especially harmful. Other than for laboratory use of small amounts of CDFs for research and development purposes, these chemicals are not deliberately produced by industry. Most CDFs are produced in very small amounts as unwanted impurities of certain products and processes utilizing chlorinated compounds. Only a few of the 135 CDF compounds have been produced in large enough quantities so that their properties, such as color, smell, taste, and toxicity could be studied. (L952)","3,6-dichlorodibenzofuran"
+COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O,"The molecule is a trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii and Athroisma proteiforme. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone.
+The molecule is a natural product found in Eupatorium cannabinum, Centaurea bracteata, and other organisms with data available.","5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one"
+CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C,"A beta-lactamase inhibitor with very weak antibacterial action. The compound prevents antibiotic destruction of beta-lactam antibiotics by inhibiting beta-lactamases, thus extending their spectrum activity. Combinations of sulbactam with beta-lactam antibiotics have been used successfully for the therapy of infections caused by organisms resistant to the antibiotic alone.","3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
+CC1=CC=C(CC1)[C@]2(CCCC2(C)C)C,"The molecule is a sesquiterpene that consists of cyclohexa-1,3-diene bearing a methyl substituent at position 1 and an (S)-1,2,2-trimethylcyclopent-1-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpene and an alicyclic compound.","1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-diene"
+CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C,The molecule is a hydroxycoumarin that is 7-hydroxycoumarin which is substituted at position 6 by a 3-methylbut-2-en-1-yl group. A natural product found in Citropsis articulata. It has a role as a plant metabolite.,7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
+C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O,"The molecule is a beta-D-glucoside having hydroxytyrosol as the anomeric substituent. Isolated from Zantedeschia aethiopica and Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside and a member of catechols. It is functionally related to a hydroxytyrosol.","(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
+COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O,"The molecule is a dimethoxyflavone that is quercetin in which the hydroxy groups at position 3 and 3' have been replaced by methoxy groups. It has been isolated from several plant species and exhibits anti-bacterial and anti-cancer properties. It has a role as a plant metabolite, an antibacterial agent, an antineoplastic agent and an apoptosis inducer. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It is functionally related to a quercetin.
+The molecule is a natural product found in Psiadia viscosa, Cleome amblyocarpa, and other organisms with data available.","5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one"
+COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O,"The molecule is a stilbenoid.
+The molecule is a natural product found in Smilax corbularia, Aiphanes horrida, and other organisms with data available.","5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol"
+CC(C)[C@@H]1CC[C@@](C(=C(C)C)C1=O)(C)C=C,"The molecule is a sesquiterpenoid. It has a role as a metabolite.
+The molecule is a natural product found in Acorus calamus with data available.","(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one"
+COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4O)OC)O,"The molecule is a member of pterocarpans.
+The molecule is a natural product found in Cissus javana and Propolis with data available.","3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,10-diol"
+COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O,"The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by hydroxy groups at positions 7, 8 and 9, oxo groups at positions 3 and 5 and a methoxycarbonyl group at position 1. Isolated from Phyllanthus urinaria and Phyllanthus niruri, it exhibits vasorelaxant activity. It has a role as a metabolite, a vasodilator agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a radical scavenger and a platelet aggregation inhibitor. It is an organic heterotricyclic compound, a delta-lactone, a member of phenols and a cyclic ketone.
+The molecule is a natural product found in Euphorbia maculata and Phyllanthus niruri with data available.","methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate"
+CN1C[C@@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O,"The molecule is an indole alkaloid fundamental parent and an indole alkaloid.
+The molecule is a natural product found in Sternbergia clusiana, Pancratium trianthum, and other organisms with data available.","(1S,13S,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol"
+CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl,"The molecule is a member of the class of phenylureas that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 2,6-dichloro-3,5-dimethoxyphenyl group, while the hydrogens attached to the other nitrogen are replaced by a methyl group and a 6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl group. It is a potent and selective fibroblast growth factor receptor inhibitor. It has a role as a fibroblast growth factor receptor antagonist and an antineoplastic agent. It is an aminopyrimidine, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene and a member of phenylureas.
+The molecule is a pan-fibroblast growth factor receptor (FGFR) kinase inhibitor. By inhibiting the FGFR pathway, which is often aberrated in cancers such as cholangiocarcinoma, infigratinib suppresses tumour growth. Cholangiocarcinoma is the most common primary malignancy affecting the biliary tract and the second most common primary hepatic malignancy. Infitratinib is a pan-FGFR inhibitor, as it is an ATP-competitive inhibitor of all four FGFR receptor subtypes.   On May 28, 2021, the FDA granted accelerated approval to infigratinib - under the market name Truseltiq - for the treatment of previously treated, unresectable locally advanced or metastatic cholangiocarcinoma in adults with a fibroblast growth factor receptor 2 (FGFR2) fusion or another rearrangement as detected by an FDA-approved test. This approval follows [pemigatinib], another FGFR inhibitor approved by the FDA for the same therapeutic indication.","3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O,The molecule is a branched tetrasaccharide comprising D-galactose at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position.,"(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"
+CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O)CO)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)CC)O)C(=O)O)O)CO)CO)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O)O,The molecule is a ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose.,"(2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O,The molecule is a saponin that is the 3-O-beta-glucuronide of soyasapogenol E. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It is functionally related to a soyasapogenol E. It is a conjugate acid of a soyasapogenol E 3-O-beta-glucuronate.,"(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O,"The molecule is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.","N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O,"The molecule is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.",unknown
+C1=CC(=C(C=C1C(=O)NCCCCCC(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O,The molecule is the 6-isomer of FluorX. It has a role as a fluorochrome. It is functionally related to a fluorescin.,4-(5-carboxypentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
+CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is tetraanion of 3-oxodecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxodecanoyl-CoA.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxodecanoylsulfanyl)ethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O,The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.,"(2R)-2-[(1R)-1-hydroxy-18-[(1S,2R)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]hexacosanoic acid"
+CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)O)C,"The molecule is a steroid acid consisting of 6-[(3-thiopropionyl)amino]hexanoic acid having a progesterone-4-yl group attached to the sulfur. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It is functionally related to a progesterone.","6-[3-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]hexanoic acid"
+C1[C@@H](CC(=N[C@@H]1C(=O)O)C(=O)O)O,"The molecule is the dicarboxylic acid that is 2,3,4,5-tetrahydrodipicolinic acid hydroxylated at C-4 and with configuration 2S,4S. It is functionally related to a dipicolinic acid. It is a conjugate acid of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-).","(2S,4S)-4-hydroxy-2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid"
+C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1OC(=O)C)O)OC(=O)C)(C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CC=CC=C5)(C(=C)C)OC(=O)C)O)C)O,"The molecule is a diterpenoid. It has a role as a metabolite.
+The molecule is a natural product found in Trigonostemon longifolius with data available.","[(2S,3S,3aR,4S,5R,6S,6aS,7R,8S,9S,10R,10aR,10bS)-3,4,6,8-tetraacetyloxy-5-benzoyloxy-3a,9,10a-trihydroxy-2,5,10-trimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate"
+C#C[C@@H](/C=C/CCCCCCCCC/C=C\CCCC/C=C\CCCCC/C=C/[C@H](C#C)O)O,"The molecule is an enyne that is (4E,11Z,17Z,28E)-dotriaconta-4,11,17,28-tetraene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.","(3R,4E,11Z,17Z,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol"
+CC(=O)N[C@@H](CCCN)CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)COC(=O)N)O)O,"The molecule is an amino sugar. It has a role as a metabolite.
+The molecule is a natural product found in Streptomyces with data available.","(4S,5S)-2-[[(2R,3R,4S,5R,6R)-3-[[(3S)-3-acetamido-6-aminohexanoyl]amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid"
+C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]1OC(=O)C)OC)OC)OC)OC)OCO3)OC(=O)C(C)C)C,"The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle. It is functionally related to an isobutyric acid.","[(8R,9S,10R,11R)-8-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylpropanoate"
+CCC(C)C(=O)O[C@H]1CC[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CC(O[C@H]5O4)O,"The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.","[(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate"
+CCCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCC)O)O,"The molecule is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite.
+The molecule is a natural product found in Penicillium chrysogenum with data available.","(E,2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadeca-4,8-dien-2-yl]nonadec-3-enamide"
+N.N.N.N.N.N.N.N.N.N.N.N.N.N.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].[Ru+2],The molecule is a ruthenium coordination entity. It has a role as a ryanodine receptor modulator and a TRP channel blocker.,unknown
+CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC[NH3+])O,The molecule is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is a conjugate base of a beta-alanyl-CoA.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-(3-azaniumylpropanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate"
+CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@@]36CCC(=O)O6)(C)O)CCC(=O)[O-].[Fe],The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of cis-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a cis-heme d hydroxychlorin gamma-spirolactone.,unknown
+CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@@]36CCC(=O)O6)(C)O)CCC(=O)OC.[Fe],"The molecule is a carboxylic ester that is the methyl ester of cis-heme d hydroxychlorin gamma-spirolactone. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, an oxaspiro compound and a methyl ester. It is functionally related to a cis-heme d hydroxychlorin gamma-spirolactone and a methanol.",unknown
+CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O,"The molecule is an inositol phosphoceramide compound having a 2-hydroxyhexacosanoyl group amide-linked to a C20 sphinganine, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid.","[(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate"
+CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O,"The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid.","[(2S,3S)-2-(2,3-dihydroxytetracosanoylamino)-3,4-dihydroxyicosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate"
+C1=CC(=C(C(=C1)O)C(=O)O)CC(=O)C2=CC(=C(C=C2)O)O,"The molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is an aromatic ketone, a monohydroxybenzoic acid and a member of catechols.","2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-6-hydroxybenzoic acid"
+COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3[C@H](O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O,"The molecule is a lignan that is pinoresinol attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roost of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a furofuran, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It is functionally related to a pinoresinol.","(2S,3R,4S,5S,6R)-2-[[(3R,3aS,4R,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
+C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O)OC,"The molecule is a lignan that is 2,3-diemthylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a lignan.
+The molecule is a natural product found in Machilus robusta with data available.","4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenol"
+C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O,"The molecule is an O-acyl carbohydrate. It has a role as a metabolite.
+The molecule is a natural product found in Veronica lavaudiana with data available.","[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate"
+CCCCC[C@H](C[C@H](C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(C[C@H](OC6=O)C[C@@H](C[C@@H](CCCCC)O)O)C=C5C=C4OC)O)O)OC)O)C(=O)O1)O)O,"The molecule is i would ideally like to have both the M and the P atropisomer, but I don't know how to indicate atropisomerism","(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-8-[(3S)-3-[(2R,4R)-2,4-dihydroxynonyl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3,4-dihydrobenzo[g]isochromen-1-one"
+CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@@]2(CCl)O)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C3=CC(=O)OC3,"The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata and has been shown to exhibit neuroprotective activity. It has a role as a plant metabolite and a neuroprotective agent. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.
+The molecule is a natural product found in Ajuga ciliata with data available.","[(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate"
+C[C@@H]1C[C@@H]([C@@]2([C@H]3[C@]1(C[C@@H](O[C@@H]3CC[C@@]2(CO)O)C4=CC(=O)OC4)C)COC(=O)C)OC(=O)C,"The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an organic heterotricyclic compound, a diol and an acetate ester.","[(1R,3R,5S,6R,8S,9R,10R,13R)-8-acetyloxy-10-hydroxy-10-(hydroxymethyl)-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-9-yl]methyl acetate"
+C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCC[C@@]1(COC(=O)C)O)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC3=CC(=O)OC3,"The molecule is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an enoate ester and a diol. It is functionally related to a tiglic acid.
+The molecule is a natural product found in Ajuga ciliata with data available.","[(4R,4aR,5S,7R,8S,8aR)-4-(acetyloxymethyl)-4,5-dihydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate"
+C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NP(=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC=O)O,The molecule is a member of the family of microcins comprising a heptapeptide covalently liinked to 3-aminopropyl-AMP via an acylphosphoramide linkage. A potent inhibitor of aspartyl-tRNA synthetase. It has a role as an EC 6.1.1.12 (aspartate--tRNA ligase) inhibitor. It is functionally related to an adenosine 5'-monophosphate.,"(3S)-3-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-[[3-aminopropoxy-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]-4-oxobutanoic acid"
+CC/C=C\C[C@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)C/C=C\CCC(=O)O)O,"The molecule is a hydroxydocosahexaenoic acid that is (4Z,9E,11E,13Z,15E,19Z)-docosa-4,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.","(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9R,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](C(O[C@H]2C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O,The molecule is a two-membered oligosaccharide sulfate that consists of 2-O-sulfo-L-idopyranuronic acid having a 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl residue attached at the 4-position.,"(2R,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfooxyoxane-2-carboxylic acid"
+C(CSCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)C(=O)N,"The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a disaccharide derivative and a monocarboxylic acid amide.","3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylsulfanyl]propanamide"
+CC\1=N[C@H](S/C1=C\COP(=O)([O-])[O-])C(=O)[O-],"The molecule is the organophosphate oxoanion that is the 2R,5Z isomer of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-); protonated to pH 7.3. It is a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) and an organophosphate oxoanion. It is a conjugate base of a (2R,5Z)-4-methyl-5-[2-(phosphonooxy)ethylidene]-2,5-dihydro-1,3-thiazole-2-carboxylic acid.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).","(2R,5Z)-4-methyl-5-(2-phosphonatooxyethylidene)-2H-1,3-thiazole-2-carboxylate"
+CCCCCCCC/C=C/CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,The molecule is an O-octadecenoylcarnitine in which the acyl group is specified as (9E)-octadec-9-enoyl. It is functionally related to an elaidic acid.,3-[(E)-octadec-9-enoyl]oxy-4-(trimethylazaniumyl)butanoate
+CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC,"The molecule is a CDP-diacylglycerol.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).","[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] octadecanoate"
+CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC/C=C\CCCCCC,"The molecule is a diacylglycerol 34:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and hexadecanoyl respectively. It is a diacylglycerol 34:1 and a 1,2-diacyl-sn-glycerol. It is functionally related to a cis-vaccenic acid and a hexadecanoic acid.",[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (Z)-octadec-11-enoate
+CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).",[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate
+CC[C@H]1/C=C(/C[C@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCCC3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\C,"The molecule is a 33-epi-chloro-derivative of the ascomycin macrolactam with immunosuppressant property. Pimecrolimus binds to the receptor macrophilin-12 (FKBP-12) forming a complex that blocks the calcium-dependent signal transduction cascade mediated by calcineurin. Via dephosphorylation, calcineurin is the enzyme responsible for activating nuclear factor of activated T-cells (NF-AT), a T cell transcriptional regulatory factor. As a consequence, the synthesis and release of Th1- (T helper 1) and Th2- (T helper 2) type cytokines, and other inflammatory mediators from T-cells and mast cells are blocked and the expression of signals essential for the activation of inflammatory T-lymphocytes is inhibited. However, pimecrolimus mode of action is cell-selective and does not affect Langerhans' cells/dendritic cells and primary fibroblasts.","(1R,12S,13R,14S,17S,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone"
+C[C@@H]1[C@@H](O[C@H](C2=C1OC(=O)C=C2OC)O)C,"The molecule is a pyranopyranone. It has a role as a metabolite.
+The molecule is a natural product found in Tolypocladium inflatum with data available.","(5R,7S,8R)-5-hydroxy-4-methoxy-7,8-dimethyl-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one"
+C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,"The molecule is an intravenously administered histone deacetylase inhibitor and antineoplastic agent that is approved for use in refractory or relapsed cutaneous and peripheral T cell lymphomas. Romidepsin is associated with modest rate of minor serum enzyme elevations during therapy but has not been linked to cases of clinically apparent liver injury, although it has been reported to cause reactivation of hepatitis B.
+The molecule is a cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a cyclodepsipeptide, an organic disulfide and a heterocyclic antibiotic.
+The molecule is a selective inhibitor of histone deacetylase, approved in the US in 2009 for the treatment of cutaneous T-cell lymphoma (CTCL) in patients who have received at least one prior systemic therapy.","(1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone"
+C1CN(CCN1C=O)C2=CC=C(C=C2)/C=C/3\C4=CC=CC=C4NC3=O,"The molecule is a substance that inhibits the tyrosine kinase activity of fibroblast growth factor receptor 1, tyrosine phosphorylation of the PDGF receptor and the insulin receptor. (NCI)",4-[4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde
+C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]\4([C@H]3CC/C4=C/C(=O)OC)C,"The molecule is a steroid ester that is methyl (17E)-pregna-4,17-dien-21-oate substituted by oxo groups at positions 3 and 11. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, a steroid ester and a methyl ester. It derives from a hydride of a pregnane.","methyl (2Z)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate"
+CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC,"The molecule is a fatty acid ester obtained by the formal condensation of the hydroxy group of butan-1-ol with the carboxy group of oleic acid. It has a role as a human metabolite. It is functionally related to a butan-1-ol and an oleic acid.
+The molecule is a natural product found in Bos taurus with data available.",butyl (Z)-octadec-9-enoate
+C/C/1=C\CCC(=C)C2CC(C2CC1)(C)C,"The molecule is a pale yellow oily liquid with an odor midway between odor of cloves and turpentine. (NTP, 1992)
+The molecule is a natural product found in Illicium difengpi, Avena byzantina, and other organisms with data available.
+The molecule is a sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a trans-ring junction, a trans-double bond between the 4- and 5-positions of the 9-membered ring, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. The most commonly occurring form is the (1R,9S)-(-)-enantiomer, which is found in many essential oils, particularly clove oil. It is a sesquiterpene and an ortho-fused bicyclic hydrocarbon.","(4E)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene"
+CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC,"The molecule is a colorless to pale yellow viscous liquid. (NTP, 1992)
+The molecule is a cinnamate ester.
+The molecule is a cinnamate ester and common ingredient in sunscreen and other skin care products to minimize DNA photodamage. It was originally developed in 1950's as an organic UV-B filter that absorbs UV-B rays from sun. It is often combined with nanoparticles or other water-resistant liposomes in formulations to increase the localization at the epidermis and decrease the risk of percutaneous absorption. Its use in pharmaceutical and cosmetic formulations is approved by FDA.",2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
+[As],"The molecule is a naturally occurring element widely distributed in the earth's crust. In the environment, arsenic is combined with oxygen, chlorine, and sulfur to form inorganic arsenic compounds. Arsenic in animals and plants combines with carbon and hydrogen to form organic arsenic compounds. Inorganic arsenic compounds are mainly used to preserve wood. Copper chromated arsenic (CCA) is used to make ""pressure-treated"" lumber. CCA is no longer used in the U.S. for residential uses; it is still used in industrial applications. Organic arsenic compounds are used as pesticides, primarily on cotton plants.
+The molecule is a nonessential trace element that is widely distributed in nature. Arsenic was used in medicinal agents in the 19th and early 20th centuries, but has been replaced by safer and more effective agents and has not been in use for over 50 years. Nevertheless, arsenic is found widely in nature and accidental or intentional acute or chronic exposures to moderate or high levels of arsenic can cause liver injury, sometimes presenting long after the exposure.
+Arsenic appears as a grayish metallic solid that turns black upon exposure to air. Insoluble in water. Toxic by ingestion.
+The molecule is a pnictogen and a metalloid atom. It has a role as a micronutrient.
+The molecule is found throughout the environment. For most people, exposure to arsenic, including to inorganic arsenic compounds, occurs through their diet. Acute (short-term), high-level inhalation exposure to inorganic arsenic has resulted in respiratory effects (cough, dyspnea, chest pain), gastrointestinal effects (nausea, diarrhea, abdominal pain), and central and peripheral nervous system effects. Chronic (long-term) inhalation exposure to inorganic arsenic in humans is associated with skin, cardiovascular, and neurological effects. Acute oral exposure to inorganic arsenic has resulted in effects on the digestive tract, respiratory tract, central nervous system (CNS), cardiovascular system, liver, and blood and has resulted in death. Chronic oral exposure to elevated levels of inorganic arsenic has resulted in gastrointestinal effects, anemia, peripheral neuropathy, skin lesions, hyperpigmentation, and liver and kidney damage in humans. EPA has concluded that inorganic arsenic is a human carcinogen. Evidence from human studies suggests that exposure to inorganic arsenic by inhalation may result in lung cancer, while exposure by ingestion may result in nonmelanoma skin cancer and bladder, kidney, liver, and lung cancers.",arsenic
+[Cl-].[Cl-].[Sr+2],"The molecule is an inorganic chloride and a strontium salt.
+The molecule is a salt of strontium and chloride. SrCl2 is useful in reducing tooth sensitivity by forming a barrier over microscopic tubules in the dentin containing nerve endings that have become exposed by gum recession. This kind of barrier protection for tooth hypersensitivity has, however, been superseded by other toothpaste formulations and ingredients designed to be nerve calming agents instead. Such strontium chloride toothpaste formulations may subsequently not be available for sale anymore in certain parts of the world.",strontium;dichloride
+C1CCC(CC1)[C@@H](C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO,"The molecule is under investigation in clinical trial NCT02965599 (Efficacy, Safety, Tolerability, Pharmacokinetics and Pharmacodynamics of GSK3117391 in Subjects With Rheumatoid Arthritis).",cyclopentyl (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]pyridin-3-yl]methylamino]acetate
+CCCC/C=C/CCO,"The molecule is an aliphatic alcohol.
+The molecule is a natural product found in Malpighia emarginata, Laggera alata, and Malpighia glabra with data available.",(E)-oct-3-en-1-ol
+CC/C=C\CCOC(=O)OC,The molecule is a carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (Z)-hex-3-en-1-yl group. It has a floral scent and is used in the production of fruit or vegetable-like flavour additives. It has a role as a flavouring agent. It is a carbonate ester and an olefinic compound. It is functionally related to a (Z)-hex-3-en-1-ol.,[(Z)-hex-3-enyl] methyl carbonate
+CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)C,The molecule is an ultra long-chain primary fatty alcohol that is the all-trans-isomer of octaprenol. It is an ultra-long-chain primary fatty alcohol and a member of octaprenols.,"(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-ol"
+C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\CC(OC)(C)C)/C)/C)/C)\C)\C)/C=C/CC(OC)(C)C,"The molecule is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene in which both hydroxyl hydrogens are replaced by methyl groups. It has a role as a bacterial metabolite.","(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene"
+C/C=C/C(=O)C1=C(CCCC1(C)C)C,"The molecule is an enone.
+The molecule is a natural product found in Nicotiana tabacum, Scutellaria baicalensis, and Baccharis dracunculifolia with data available.","(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one"
+C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1)O,The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine. It is functionally related to a L-threonine and a L-proline.,"(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid"
+C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O.Cl,"The molecule is the hydrochloride salt form of nalmefene, a naltrexone analogue with opioid antagonistic property. Nalmefene antagonizes the effects of opioids by competing for the opioid receptors in the CNS. This results in reversal of the effects of the opioids, including reversal of analgesia, euphoria, respiratory depression, hypotension, sedation and physical dependence.","(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;hydrochloride"
+C1=CC(=CC=C1CS(=O)(=O)CC2=CC=C(C=C2)O)O,"The molecule is a sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a sulfone and a member of phenols.
+The molecule is a natural product found in Gastrodia elata with data available.",4-[(4-hydroxyphenyl)methylsulfonylmethyl]phenol
+C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CO)N)O,The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-threonine. It is functionally related to a L-serine and a L-threonine. It is a tautomer of a Ser-Thr zwitterion.,"(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C[C@H]([C@]34C)O,"The molecule is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 1beta-position. A metabolite of testosterone. It is an androstanoid, a 1-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It is functionally related to a testosterone.","(1R,8S,9S,10R,13S,14S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one"
+CC[N+](CC)(CC)CC,"The molecule is a quaternary ammonium ion.
+The molecule is an experimental drug with no approved indication or marketed formulation. The only marketed drug containing tetraethylammonium was a combination drug called Fosglutamina B6, but this drug has now been discontinued. As an experimental agent, tetraethylammonium is used in its salt forms such as tetraethylammonium chloride and tetraethylammonium bromide. Its mechanism of action is still being investigated, but it is known that tetraethylammonium blocks autonomic ganglia, calcium- and voltage- activated potassium channels, and nicotinic acetylcholine receptors. Because of its inhibitory actions at the autonomic ganglia, tetraethylammonium was thought to be a potential therapeutic vasodilator but serious toxic effects were found. The most common use of tetraethylammonium presently is as a pharmacological research agent that blocks selective potassium channels. Structurally, tetraethylammonium is positively charged due to its central quaternary ammonium.
+The molecule is a natural product found in Allium sativum with data available.
+A potassium-selective ion channel blocker. (From J Gen Phys 1994;104(1):173-90)",tetraethylazanium
+C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O,The molecule is a ribose monophosphate that is D-ribofuranose 5-phosphate in which the anomeric OH group is replaced by a 4-hydroxy phenyl group (the beta-D-anomer). It has a role as a bacterial metabolite. It is a C-glycosyl compound and a ribose monophosphate. It is a conjugate acid of a 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-).,"[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methyl dihydrogen phosphate"
+C1=CC(OC1=O)(CC(=O)O)C(=O)O,"The molecule is a 5-oxo-2-furylacetic acid having a carboxy group at the 2-position. It is a furoic acid and a 5-oxo-2-furylacetic acid. It is a conjugate acid of a 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-).",2-(carboxymethyl)-5-oxofuran-2-carboxylic acid
+COC1=CC(=CC(=C1O)OC)C(=O)CCO,"The molecule is a natural product found in Ficus erecta var. beecheyana, Euterpe oleracea, and other organisms with data available.","3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one"
+C[C@@H]1[C@H](C(=O)C2=C(C=CC=C2O1)O)O,"The molecule is a chromanone that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 3 and 5 and a methyl group at position 2 (the 2R,3R stereoisomer). Isolated form the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of phenols, a secondary alcohol, a chromanone and a secondary alpha-hydroxy ketone.
+The molecule is a natural product found in Gynura japonica and Microdiplodia with data available.","(2R,3R)-3,5-dihydroxy-2-methyl-2,3-dihydrochromen-4-one"
+CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO,"The molecule is a trichothecene mycotoxin that is deoxynivalenol acetylated on the oxygen at C-3. A skin and eye irritant, along with its 15-acetyl regioisomer and its parent deoxynivalenol it is considered among the most commonly and widely distributed cereal contaminants. It has a role as an epitope and a mycotoxin. It is functionally related to a deoxynivalenol.","[(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate"
+C([C@@]1([C@@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O,"The molecule is a neurotoxin with potential analgesic activity. Tetrodotoxin binds to the pores of fast voltage-gated fast sodium channels in nerve cell membranes, inhibiting nerve action potentials and blocking nerve transmission. Although found in various species of fish (such as the pufferfish), newts, frogs, flatworms, and crabs, tetrodotoxin, for which there is no known antidote, is actually produced by bacteria such as Vibrio alginolyticus, Pseudoalteromonas tetraodonis, and other vibrio and pseudomonas bacterial species.","(1S,5R,6R,7S,9S,11R,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol"
+C([C@@H](C(=O)[O-])O)C(=O)[O-],"The molecule is an optically active form of malate having (S)-configuration. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-malic acid. It is an enantiomer of a (R)-malate(2-).
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",(2S)-2-hydroxybutanedioate
+C(CC(=O)[O-])C(=O)CC(=O)[O-],The molecule is a dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. It is functionally related to an adipate(2-). It is a conjugate base of a 3-oxoadipic acid.,3-oxohexanedioate
+C[C@@H](C(=O)O)OS(=O)(=O)O,The molecule is a 2-O-sulfolactic acid. It is a conjugate acid of a (S)-2-O-sulfonatolactate(2-). It is an enantiomer of a (R)-2-O-sulfolactic acid.,(2S)-2-sulfooxypropanoic acid
+C1=NC(=C(N1)CC(=O)[O-])O,The molecule is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 5-hydroxyimidazole-4-acetic acid. It is a conjugate base of a 5-hydroxyimidazole-4-acetic acid.,2-(4-hydroxy-1H-imidazol-5-yl)acetate
+C1CC(=O)CCC1C(=O)[O-],The molecule is a 4-oxo monocarboxylic acid anion. It is functionally related to a cyclohexanecarboxylate. It is a conjugate base of a 4-oxocyclohexanecarboxylic acid.,4-oxocyclohexane-1-carboxylate
+C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O,"The molecule is a C20-gibberellin. It has a role as a plant metabolite. It is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A19(2-).
+The molecule is a natural product found in Anemia phyllitidis, Thlaspi arvense, and other organisms with data available.","(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid"
+C(=C/C(=O)[O-])\C(=O)[O-],"The molecule is a C4-dicarboxylate that is the E-isomer of but-2-enedioate(2-) It has a role as a metabolite, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a butenedioate and a C4-dicarboxylate. It is a conjugate base of a fumarate(1-).",(E)-but-2-enedioate
+CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-],The molecule is an octadecadienoate with cis- double bonds at the 9- and 12- positions; the conjugate base of linoleic acid. It has a role as a plant metabolite and a human blood serum metabolite. It is functionally related to a 9-HPODE(1-). It is a conjugate base of a linoleic acid.,"(9Z,12Z)-octadeca-9,12-dienoate"
+C(=C\C(=O)[O-])\C(=O)N,The molecule is a monocarboxylic acid anion that is the conjugate base of maleamic acid. It is a conjugate base of a maleamic acid.,(Z)-4-amino-4-oxobut-2-enoate
+COC1=C(C=C2[C@H]3C[C@@H]4C([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O,"The molecule is an organic heterotetracyclic compound that is an alkaloidal glycoside isolated from Alangium salviifolium. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a beta-D-glucoside, a member of isoquinolines, an aromatic ether, an olefinic compound, a member of phenols, an organic heterotetracyclic compound and a terpene glycoside.","(1R,15S,17R)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one"
+C1[C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O,"The molecule is the alpha-anomer of 2-deoxy-D-ribofuranose 1-phosphate. It is a conjugate acid of a 2-deoxy-alpha-D-ribose 1-phosphate(2-).
+The molecule is a natural product found in Caenorhabditis elegans with data available.","[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate"
+C(CC(=O)[O-])[C@@H](C(=O)[O-])N,The molecule is an L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid. It is a glutamate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamate(1-). It is an enantiomer of a D-glutamate(2-).,(2S)-2-aminopentanedioate
+C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O)O)C(=O)O,"The molecule is a C20-gibberellin and a tricarboxylic acid.
+The molecule is a natural product found in Cucurbita maxima, Lupinus luteus, and other organisms with data available.","(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid"
+O[Se](=O)(=O)[O-],The molecule is a selenium oxoanion. It is a conjugate base of a selenic acid. It is a conjugate acid of a selenate.,hydrogen selenate
+C=CCCCCCCCC(=O)[O-],"The molecule is a medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of dec-9-enoic acid (caproleic acid), arising from deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a dec-9-enoic acid.",dec-9-enoate
+C1=C(C=C(C=C1C(=O)O)C(=O)[O-])C(=O)O,"The molecule is a tricarboxylic acid monoanion. It is a conjugate base of a benzene-1,3,5-tricarboxylic acid. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(2-).","3,5-dicarboxybenzoate"
+C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)O,"The molecule is a tricarboxylic acid dianion. It is a conjugate base of a benzene-1,3,5-tricarboxylate(1-). It is a conjugate acid of a benzene-1,3,5-tricarboxylate(3-).","5-carboxybenzene-1,3-dicarboxylate"
+C1C[C@@H](NC1)C(=O)[O-],The molecule is an optically active form of prolinate having D-configuration. It has a role as a human metabolite. It is a conjugate base of a D-proline. It is an enantiomer of a L-prolinate.,(2R)-pyrrolidine-2-carboxylate
+C[C@H]([C@@H](C(=O)[O-])N)O,"The molecule is an L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a threoninate and a L-alpha-amino acid anion. It is a conjugate base of a L-threonine. It is an enantiomer of a D-threoninate.","(2S,3R)-2-amino-3-hydroxybutanoate"
+C1=CC(=CC=C1CC(C(=O)O)N)[OH+],The molecule is an alpha-amino-acid radical cation. It is functionally related to a tyrosine. It is a conjugate acid of a tyrosinyl radical.,unknown
+C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)[NH3+],"The molecule is an alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group. It is a conjugate acid of a tryptophan.",[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
+C1=CC=C2C(=C1)C(=C[NH+]2)C[C@H](C(=O)O)N,The molecule is a tryptophanyl radical cation. It is functionally related to a D-tryptophan. It is a conjugate acid of a D-tryptophanyl radical. It is an enantiomer of a L-tryptophanyl radical cation.,unknown
+C(CC(=O)N)[C@@H](C(=O)O)[NH3+],The molecule is an optically active form of glutaminium having L-configuration. It is a conjugate acid of a L-glutamine. It is an enantiomer of a D-glutaminium.,[(1S)-4-amino-1-carboxy-4-oxobutyl]azanium
+C1=C(NC=[NH+]1)C[C@H](C(=O)O)[NH3+],The molecule is the D-enantiomer of histidinium(2+). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a D-histidinium(1+). It is an enantiomer of a L-histidinium(2+).,[(1R)-1-carboxy-2-(1H-imidazol-3-ium-5-yl)ethyl]azanium
+C1=C(NC=N1)C[C@H](C(=O)[O-])N,The molecule is the D-enantiomer of histidinate(1-). It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-histidine. It is a conjugate acid of a D-histidinate(2-). It is an enantiomer of a L-histidinate(1-).,(2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
+CCCCCCCC/C=C\CCCCCCCCCC(=O)[O-],"The molecule is a very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is an unsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and an icosenoate. It is a conjugate base of an (11Z)-icos-11-enoic acid.",(Z)-icos-11-enoate
+C[C@@H](C(=O)O)NC(=O)[C@@H]1CC(C(N1O)CS)C2=CC3=C(C=C2)OCO3,The molecule is a dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage. It is a dipeptide and a member of benzodioxoles. It contains a L-alanino group.,"(2S)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)pyrrolidine-2-carbonyl]amino]propanoic acid"
+[C],"Carbon black appears as odorless black pellets or extremely fine powder.  Combustible solid that may contain flammable hydrocarbons. (NIOSH, 2022)
+The molecule is a black grains that have been treated to improve absorptive ability. May heat spontaneously if not properly cooled after manufacture.
+Graphite (natural) appears as a mineral form of the element carbon. Hexagonal crystals or thin leaf-like layers. Steel-gray to black with a metallic luster and a greasy feel. An electrical conductor. Used for high-temperature crucibles, as a lubricant and in ""lead"" pencils.
+Carbon black has been used in trials studying Atopic Hypersensitivity and Hypersensitivity, Immediate.",unknown
+C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,"The molecule is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is a conjugate acid of a gluconasturtiin(1-).
+The molecule is a natural product found in Arabidopsis thaliana and Bos taurus with data available.",unknown
+CC(=CC[C@@H](CO)C(=C)C)C,"The molecule is a lavandulol. It is an enantiomer of a (S)-lavandulol.
+The molecule is a natural product found in Curcuma amada, Santolina corsica, and other organisms with data available.",(2R)-5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol
+C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,"The molecule is a semisynthetic, tetracycline related bacteriostatic antibiotic that has been linked to rare instances of acute cholestatic liver injury.
+The molecule is tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has a role as an antibacterial drug, an antimalarial, a geroprotector, an anti-inflammatory agent and an immunomodulator.
+The molecule is a broad-spectrum antibiotic synthetically derived from [oxytetracycline]. It is a second-generation tetracycline that was first discovered in 1967. Second-generation tetracyclines exhibit lesser toxicity than first-generation tetracyclines. Doxycycline is used to treat a wide variety of gram-positive and gram-negative bacterial infections. It is also used to treat acne and malaria.","(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide"
+C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC(=C(C(=C2)OC)OC)O)C3=CC4=C(C(=C3)OC)OCO4)C,"The molecule is a lignan. It has a role as a metabolite.
+The molecule is a natural product found in Beilschmiedia tsangii with data available.","2,3-dimethoxy-5-[(2R,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]phenol"
+C([C@@H]1C(=C(C(=O)O1)O)O)O,"The molecule is a gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer). It has a role as a cofactor, an antioxidant and a fungal metabolite. It is a conjugate acid of a dehydro-D-arabinono-1,4-lactone(1-).","(2R)-3,4-dihydroxy-2-(hydroxymethyl)-2H-furan-5-one"
+C1=CC(=C(C(=C1)O)[O-])C(=O)O,"The molecule is a dihydroxybenzoate. It is functionally related to a benzoate. It is a conjugate base of a 2,3-dihydroxybenzoic acid.",2-carboxy-6-hydroxyphenolate
+C=C/C=C(\C(=O)O)/[O-],"The molecule is a 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has E- (cis-) geometry. It is a 2-hydroxypenta-2,4-dienoate and a 2-hydroxy fatty acid anion. It is a conjugate base of a cis-2-hydroxypenta-2,4-dienoic acid.","(2E)-1-hydroxy-1-oxopenta-2,4-dien-2-olate"
+C1=CC(=CC=C1C(=O)O)[O-],"The molecule is the conjugate base of 4-hydroxybenzoic acid, comprising a 4-hydroxybenzoic acid core with a proton missing to give a charge of -1. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a benzoate. It is a conjugate base of a 4-hydroxybenzoic acid.",4-carboxyphenolate
+CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-],"The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It is an organosulfonate oxoanion and a hydroxybenzoate. It is a conjugate base of a chromoxane cyanin R free acid.","5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfonatophenyl)methyl]-3-methyl-2-oxidobenzoate"
+C1=CC2=C(C=C1O)OC(=O)C(=C2O)C3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,"The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of asphodelin A via a glycosidic linkage. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a hydroxycoumarin and a polyphenol. It is functionally related to an asphodelin A.
+The molecule is a natural product found in Asphodelus tenuifolius, Asphodelus fistulosus, and Asphodelus aestivus with data available.","4,7-dihydroxy-3-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-2-one"
+CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O,"The molecule is a semisynthetic tetracycline derived from Streptococcus aureofaciens that is used as an antibiotic, but perhaps more frequently as an inhibitor of arginine vasopressin in the therapy of hyponatremia and the syndrome of inappropriate secretion of antidiuretic hormone (SIADH). While demeclocycline has not been linked specifically to liver injury in the published literature, it is an orally available semisynthetic tetracycline and is likely to cause injury similar to that described for tetracycline, oxytetracycline, and doxycycline. Because it is not commonly used, its potential for causing liver injury may not have been fully defined.
+The molecule is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug and a geroprotector.
+The molecule is excreted more slowly than tetracycline, it maintains effective blood levels for longer periods of time.
+The molecule is a Tetracycline-class Antimicrobial.","(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide"
+CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O,"The molecule is a mycotoxin produced by species in the genus Alternaria and potent eukaryotic protein synthesis inhibitor.
+The molecule is a natural product found in Alternaria alternata with data available.","(2S)-4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one"
+COC1=CC=C(C=C1)C2=C(/C(=C(\C3=CC=CC=C3)/C(=O)OC)/OC2=O)O,"The molecule is a member of methoxybenzenes.
+The molecule is a natural product found in Flavoparmelia caperata with data available.",methyl (2Z)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
+CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.Cl,"The molecule is the hydrochloride salt of demeclocycline. A tetracycline antibiotic, it is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug. It contains a demeclocycline.
+The molecule is the hydrochloride salt of demeclocycline, a broad-spectrum, tetracycline derivative exhibiting antimicrobial, aquaretic and chelating activities. In bacteria, demeclocycline binds reversibly to the 30S ribosomal subunit and blocks the binding of aminoacyl-tRNA to the A-site of the mRNA-ribosome complex, resulting in the inhibition of protein synthesis and bacterial cell death. In mammals, this agent interferes with the action of antidiuretic hormone (ADH) at the level of the renal collecting tubule, resulting in aquaresis. In addition, demeclocycline, which like other tetracyclines chelates calcium in bone and exhibits a yellow fluorescence under ultraviolet (UV) light, may be used as a fluorescent bone-labeling agent in bone histomorphometry.","(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride"
+C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)OP(=O)(O)O,"The molecule is an aldonolactone phosphate that is the 6-phosphate ester of L-ascorbic acid. It is functionally related to a L-ascorbic acid. It is a conjugate acid of a L-ascorbate 6-phosphate(3-).
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).","[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate"
+C(/C(=C\C=C(\C(=O)O)/O)/C(=O)O)C(=O)O,"The molecule is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid in which the double bond geometry is specified as (2E,4Z). It is a conjugate acid of a (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-).","(2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid"
+C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)O)[O-].C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)O)[O-].O.O.O.O.O.[Ca+2],"The molecule is the calcium salt form of benzoyl-PAS, an analog of aminobenzoic acid used to treat tuberculosis. Calcium benzoyl-PAS is better tolerated by patients, leading to higher compliance.",calcium;5-benzamido-2-carboxyphenolate;pentahydrate
+C/C=C/[C@@H]1[C@H]2C[C@H](CC[C@@H]2C(=C[C@H]1C(=O)C3=C(C(=CNC3=O)C4=CC=C(C=C4)O)O)C)C,"The molecule is an aromatic ketone in which the ketone carbonyl group is attached to a (1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl group and a 4-hydroxy-5-(4-hydroxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl group. Isolated from the from the ""imperfect"" fungus Cylindrocladium iliciola strain MFC-870. It has a role as an antimicrobial agent and a mitochondrial respiratory-chain inhibitor. It is a member of phenols, a pyridone, an aromatic ketone, a monohydroxypyridine, a carbobicyclic compound, a member of octahydronaphthalenes and an ilicicolin.
+The molecule is a natural product found in Calonectria pyrochroa with data available.","3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one"
+CCO.C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.O.Cl,"The molecule is the hyclate salt form of doxycycline, a synthetic, broad-spectrum tetracycline antibiotic exhibiting antimicrobial activity. Doxycycline hyclate binds reversibly to the 30S ribosomal subunit, possibly to the 50S ribosomal subunit as well, thereby blocking the binding of aminoacyl-tRNA to the mRNA-ribosome complex. This leads to an inhibition of protein synthesis. In addition, this agent has exhibited inhibition of collagenase activity.","(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol;hydrate;hydrochloride"
+CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(OC2=O)CC)C)O)O)C,"The molecule is a pyranone.
+The molecule is a natural product found in Anaphalis busua, Anaphalis sinica, and other organisms with data available.",6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one
+CC[C@H](C)C[C@H](C)C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O,"The molecule is 2-Pyridone carrying as substituents a branched dimethylhexanoyl group, a hydroxy group and a p-hydroxyphenyl group at C-3, -4 and -5 respectively. Secondary metabolite produced by Aspergillus spp. It has a role as a fungal metabolite. It is a pyridone and a polyketide.
+The molecule is a natural product found in Aspergillus nidulans with data available.","3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one"
+CCCC(=O)/C=C/C=C(/C(=O)O)\[O-],"The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy group of 2-hydroxy-6-oxonona-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxonona-2,4-dienoic acid.","(2Z,4E)-1-hydroxy-1,6-dioxonona-2,4-dien-2-olate"
+C[C@]1(C2=C(C(=CC=C2)O)C(=O)C3=C1[C@@H]([C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O,"The molecule is a member of the class of tetracyclines with formula C22H22N2O9 that is an intermediate in the biosynthesis of oxytetracycline by Streptomyces rimosus. It has a role as a bacterial metabolite. It is a tautomer of a 5a,11a-dehydrooxytetracycline zwitterion.","(4S,4aR,5R,6R,12aR)-4-(dimethylamino)-1,5,6,10,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide"
+CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)/C)/C)C,"The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoic acid.","4-carboxy-2-hydroxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenolate"
+CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C/C=C(\C)/CCC=C(C)C)O,"The molecule is a dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. It is functionally related to an olivetolate. It is a conjugate base of a cannabigerolic acid.","2-carboxy-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-pentylphenolate"
+CC(=CCC1=C(C=CC(=C1)C(=O)O)[O-])C,The molecule is a member of the class of benzoates obtained by deprotonation of the carboxy group of any 4-hydroxy-3-polyprenylbenzoic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-polyprenylbenzoic acid.,4-carboxy-2-(3-methylbut-2-enyl)phenolate
+CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C/C=C/C(C)(C)O)O)O)C)C,"The molecule is a cucurbitacin.
+The molecule is a natural product found in Ecballium elaterium, Hemsleya endecaphylla, and Bryonia verrucosa with data available.","17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione"
+CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O,"The molecule is a natural product found in Cirsium japonicum var. maackii, Robinia pseudoacacia, and other organisms with data available.","5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one"
+CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O,"The molecule is a triterpenoid.
+The molecule is a natural product found in Rhodofomitopsis feei, Rhodofomitopsis lilacinogilva, and other organisms with data available.","(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O,"The molecule is a member of flavonoids and a glycoside.
+The molecule is a natural product found in Crataegus laciniata and Crataegus orientalis with data available.","5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O,"The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a robinobiosyl residue. It has a role as a plant metabolite, an antioxidant and an apoptosis inducer. It is a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and a disaccharide derivative. It is functionally related to an isorhamnetin.
+The molecule is a natural product found in Artemisia capillaris with data available.","5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one"
+CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O,"The molecule is a secondary alpha-hydroxy ketone.
+The molecule is a natural product found in Humulus scandens and Humulus japonicus with data available.","3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one"
+C1=CC2=C(C(=C1)Cl)C3=C(C(=C(C=C3O2)Cl)Cl)Cl,"Chlorinated dibenzofurans (CDFs) are a family of chemical that contain one to eight chlorine atoms attached to the carbon atoms of the parent chemical, dibenzofuran. The CDF family contains 135 individual compounds (known as congeners) with varying harmful health and environmental effects. Of these 135 compounds, those that contain chlorine atoms at the 2,3,7,8-positions of the parent dibenzofuran molecule are especially harmful. Other than for laboratory use of small amounts of CDFs for research and development purposes, these chemicals are not deliberately produced by industry. Most CDFs are produced in very small amounts as unwanted impurities of certain products and processes utilizing chlorinated compounds. Only a few of the 135 CDF compounds have been produced in large enough quantities so that their properties, such as color, smell, taste, and toxicity could be studied. (L952)","1,2,3,9-tetrachlorodibenzofuran"
+CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O,"The molecule is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane.
+The molecule is a progestational and glucocorticoid hormone antagonist. Its inhibition of progesterone induces bleeding during the luteal phase and in early pregnancy by releasing endogenous prostaglandins from the endometrium or decidua. As a glucocorticoid receptor antagonist, the drug has been used to treat hypercortisolism in patients with nonpituitary cushing syndrome. The two marketed forms of mifepristone are Mifeprex® (mifepristone 200mg) and Korlym™ (mifepristone 300mg). Currently under investigation for use in psychotic depression (phase 3 trials).
+The molecule is a Progestin Antagonist. The mechanism of action of mifepristone is as a Progestational Hormone Receptor Antagonist.
+The molecule is a potent synthetic steroidal antiprogesterone which is used as a single dose in combination with misoprostol, a prostaglandin analogue, to induce medical abortion. Mifepristone with misoprostol have not been associated with serum enzyme elevations or with clinically apparent liver injury.
+The molecule is a derivative of the synthetic progestin norethindrone with antiprogesterone activity. Mifepristone competitively binds to the progesterone receptor, resulting in inhibition of the effects of endogenous or exogenous progesterone. This agent also exhibits antiglucocorticoid and weak antiandrogenic activities.
+A progestational and glucocorticoid hormone antagonist. Its inhibition of progesterone induces bleeding during the luteal phase and in early pregnancy by releasing endogenous prostaglandins from the endometrium or decidua. As a glucocorticoid receptor antagonist, the drug has been used to treat hypercortisolism in patients with nonpituitary cushing syndrome [PubChem]. The two marketed forms of mifepristone are Mifeprex&#174; (mifepristone 200mg) and Korlym&#8482; (mifepristone 300mg). Currently under investigation for use in psychotic depression (phase 3 trials). 
+A progestational and glucocorticoid hormone antagonist. Its inhibition of progesterone induces bleeding during the luteal phase and in early pregnancy by releasing endogenous prostaglandins from the endometrium or decidua. As a glucocorticoid receptor antagonist, the drug has been used to treat hypercortisolism in patients with nonpituitary CUSHING SYNDROME.","(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one"
+CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,"The molecule is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraenoic acid substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a retinoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a retinoate.
+The molecule is a natural product found in Homo sapiens with data available.","3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid"
+C[N+]1(CCCC1C(=O)[O-])C,"The molecule is a proline derivative.
+The molecule is a natural product found in Capparis tomentosa, Achillea aspleniifolia, and other organisms with data available.","1,1-dimethylpyrrolidin-1-ium-2-carboxylate"
+CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3],"The molecule is a gadolinium coordination entity. It has a role as a MRI contrast agent. It contains a gadopentetate.
+The molecule is given to enhance the image in cranial and spinal MRIs. (From Martindale, The Extra Pharmacopoeia, 30th ed, p706)","2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;gadolinium(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol"
+CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl,"The molecule is a triazolobenzodiazepine. It has a role as a sedative.
+The molecule is a Schedule IV drug under the Convention on Psychotropic Substances.
+The molecule is a Benzodiazepine.
+The molecule is an orally available benzodiazepine used predominantly for therapy of insomnia. As with most benzodiazepines, triazolam therapy has not been associated with serum aminotransferase or alkaline phosphatase elevations, and clinically apparent liver injury from triazolam has been reported but is very rare.
+The molecule is a triazolobenzodiazepinederivative with sedative-hypnotic property. Triazolam interacts directly with a specific site on the gamma-aminobutyric acid (GABA)-A-chloride-ionophore receptor complex located on the neuronal membrane. Binding causes allosteric modification of the receptor and modulation of its affinity for the inhibitory neurotransmitter GABA. This results in enhancement of synaptic actions of GABA and includes an increase in the frequency of chloride channel openings, increased chloride ion conductance, membrane hyperpolarization and ultimately synaptic inhibition and decreased neuronal excitability.
+The molecule is only found in individuals that have used or taken this drug. It is withdrawn in the United Kingdom due to risk of psychiatric adverse drug reactions. This drug continues to be available in the U.S. Internationally, triazolam is a Schedule IV drug under the Convention on Psychotropic Substances.Benzodiazepines bind nonspecifically to bezodiazepine receptors BNZ1, which mediates sleep, and BNZ2, which affects affects muscle relaxation, anticonvulsant activity, motor coordination, and memory. As benzodiazepine receptors are thought to be coupled to gamma-aminobutyric acid-A (GABA<sub>A</sub>) receptors, this enhances the effects of GABA by increasing GABA affinity for the GABA receptor. Binding of GABA to the site opens the chloride channel, resulting in a hyperpolarized cell membrane that prevents further excitation of the cell.
+A short-acting benzodiazepine used in the treatment of insomnia. Some countries temporarily withdrew triazolam from the market because of concerns about adverse reactions, mostly psychological, associated with higher dose ranges. Its use at lower doses with appropriate care and labeling has been reaffirmed by the FDA and most other countries.","8-chloro-6-(2-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine"
+C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,"The molecule is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.
+The molecule is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes.
+The molecule is a polychloro phenoxy phenol with antibacterial and antifungal activity. Triclosan is added to toothpastes to prevent gingivitis and has been added to many household products for its topical antibiotic activity.
+The molecule is an antibacterial and antifungal agent. It is a polychloro phenoxy phenol. Though many consumer products contain triclosan, according to the Food and Drug Administration (FDA) at the present time there is no evidence that triclosan in personal care products provides an extra benefit to health beyond its anti-gingivitis effect in toothpaste. The FDA does not recommend changing consumer use of triclosan containing products one way or the other due to currently insufficient safety evidence. Studies by the Environmental Protection Agency (EPA) found triclosan to be an effective antibacterial. Triclosan safety is currently under review by the FDA and Health Canada.
+A diphenyl ether derivative used in cosmetics and toilet soaps as an antiseptic. It has some bacteriostatic and fungistatic action.","5-chloro-2-(2,4-dichlorophenoxy)phenol"
+C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N,"The molecule is a dipeptide composed of glutamic acid and phenylalanine joined together by a peptide linkage. It has a role as a human metabolite. It is functionally related to a glutamic acid and a phenylalanine.
+The molecule is a natural product found in Saccharomyces cerevisiae with data available.",2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
+CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2,"The molecule is a member of acetamides.
+The molecule is an alkaloid atropine‐derived anticholinergic drug and a non‐selective antagonist of muscarinic acetylcholine (mACh) receptors. Usually available in ophthalmic formulations, tropicamide is used to cause mydriasis and cycloplegia for eye exams or ocular procedures. It is also used in combination with [hydroxyamphetamine] for the same indication. Oral tropicamide has been investigated as a potential drug to relieve sialorrhea in patients with Parkinson's Disease.
+The molecule is an Anticholinergic. The mechanism of action of tropicamide is as a Cholinergic Antagonist.
+The molecule is a synthetic muscarinic antagonist with actions similar to atropine and with an anticholinergic property. Upon ocular administration, tropicamide binds to and blocks the muscarinic receptors in the sphincter and ciliary muscle in the eye.  This inhibits the responses from cholinergic stimulation, producing dilation of the pupil and paralysis of the ciliary muscle. Tropicamide is a diagnostic agent and is used to produce short-duration mydriasis and cycloplegia.
+One of the MUSCARINIC ANTAGONISTS with pharmacologic action similar to ATROPINE and used mainly as an ophthalmic parasympatholytic or mydriatic.",N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
+CNCCC1=CC(=C(C=C1)O)Br,"The molecule is a primary amine. It has a role as a metabolite.
+The molecule is a natural product found in Paramuricea clavata with data available.",2-bromo-4-[2-(methylamino)ethyl]phenol
+C1[C@H](OC2=C(C1=O)C(=C(C(=C2CC3=CC=CC=C3O)O)CC4=C(C=CC(=C4)CC5=C(C=CC(=C5)CC6=C(C=CC(=C6)CC7=CC=CC=C7O)O)O)O)O)C8=CC=CC=C8,"The molecule is a diarylheptanoid. It has a role as a metabolite.
+The molecule is a natural product found in Piper sarmentosum with data available.","(2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one"
+CC(C)CC(=O)CC(C)[C@H]1CC[C@@]2([C@H]1[C@@H]3[C@H]2CCC3=C)C,"The molecule is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and a ketone.","2-methyl-6-[(1S,2R,3R,6S,7R)-6-methyl-10-methylidene-3-tricyclo[5.3.0.02,6]decanyl]heptan-4-one"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O,"The molecule is a steroid glucosiduronic acid that is 17alpha-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It is functionally related to a 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-).","(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid"
+C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O,The molecule is a glycosylmannose consisting of an alpha-D-galactopyranose residue and an alpha-D-mannopyranose residue joined in sequence by a (1->2) glycosidic bond. It is functionally related to an alpha-D-mannose and an alpha-D-galactose.,"(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol"
+C/C=C(\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)COC(=O)C)(CCl)O,"The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It is functionally related to a tiglic acid.
+The molecule is a natural product found in Ajuga ciliata with data available.","[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate"
+CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4,"The molecule is a fatty acid ester obtained by the formal condensation of egonol with oleic acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It is functionally related to an egonol and an oleic acid. It derives from a hydride of a 1-benzofuran.
+The molecule is a natural product found in Styrax agrestis with data available.","3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (Z)-octadec-9-enoate"
+CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,"The molecule is a vinca alkaloid.
+The molecule is a semisynthetic vinca alkaloid. Vinorelbine binds to tubulin and prevents formation of the mitotic spindle, resulting in the arrest of tumor cell growth in metaphase. This agent may also interfere with amino acid, cyclic AMP. and glutathione metabolism; calmodulin-dependent Ca++ -transport ATPase activity; cellular respiration; and nucleic acid and lipid biosynthesis.
+The molecule is used as a first-line treatment for NON-SMALL CELL LUNG CANCER, or for advanced or metastatic BREAST CANCER refractory to treatment with ANTHRACYCLINES.","methyl 11-acetyloxy-12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
+CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)/C(=C/C)/C)O)OC(=O)[C@@H](C)[C@H](C)O)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O1)C)O)O)CO)O)O)OC(=O)[C@@H](C)CC)OC(=O)[C@@H](C)CC)CO)O)O,"The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a resin glycoside and a pentasaccharide derivative. It is functionally related to a tiglic acid and a jalapinolic acid.
+The molecule is a natural product found in Calystegia soldanella with data available.","[(2S,3R,4R,5R,6S)-2-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,31-bis(hydroxymethyl)-12-methyl-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-3-yl] (2S,3S)-3-hydroxy-2-methylbutanoate"
+C[C@@H]1[C@@H]([C@]([C@@H]([C@H]2[C@]1([C@@H]3C[C@@]([C@@H]([C@@]34[C@@H]([C@@]([C@H]2OC(=O)C)(O4)C)OC(=O)C)OC(=O)C5=CC=CC=C5)(C)OC(=O)C)O)OC(=O)C)(C(=C)C)OC(=O)C)OC(=O)C6=CC=CC=C6,"The molecule is a diterpenoid. It has a role as a metabolite.
+The molecule is a natural product found in Trigonostemon flavidus with data available.","[(1R,2S,3R,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-3,9,10,12,15-pentaacetyloxy-2-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate"
+C[C@H]1[C@@H]([C@@H]2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)CO,"The molecule is an indole alkaloid having a ajmalan-type skeleton and characterised by a 17alpha-acetoxy group, a 21beta-methyl group, loss of the 1-methyl group with associated unsaturation at N(1)=C(2), and a 20alpha-hydroxymethyl group in place of the 20beta-ethyl side-chain. It derives from a hydride of an ajmalan.","[(1R,10S,12S,13R,14S,16S,18R)-13-(hydroxymethyl)-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate"
+CCCCNC(=O)[C@H](CS)NC(=O)[C@@H](C1=CC=CC=C1)N,The molecule is a dipeptide consisting of N-butyl-L-cysteinamide having an (R)-2-amino-2-phenylacetyl residue attached to its alpha-amino nitrogen. It is a dipeptide and a L-cysteine derivative.,(2R)-2-[[(2R)-2-amino-2-phenylacetyl]amino]-N-butyl-3-sulfanylpropanamide
+CCCCNC(=O)[C@H](CO)NC(=O)/C(=N\OC)/C1=CC=CO1,"The molecule is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-serinamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is a member of furans, an oxime O-ether, a monocarboxylic acid amide and a L-serine derivative.",unknown
+[H+].[H+].[H+].[H+].CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)C=CC(=C3)C(F)(F)F.C(=C\C(=O)[O-])\C(=O)[O-].C(=C\C(=O)[O-])\C(=O)[O-],"The molecule is a maleate salt that is the dimaleate salt of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist and a prodrug. It contains a 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline.","(Z)-but-2-enedioate;hydron;4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O,"The molecule is a branched ten-membered mannooligosaccharide derivative consisting of eight D-mannosyl residues and two N-acetylglucosamine residues, one of which is at the reducing end. It is a glucosamine oligosaccharide, a mannooligosaccharide derivative and a N-glycan derivative.","N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)OS(=O)(=O)O)O)O)CO)OS(=O)(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O)O)OS(=O)(=O)O,"The molecule is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the chondroitin sulfate degradation pathway. It has a role as a mouse metabolite.","(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid"
+CC(CC1=C(C=C(C=C1Cl)Cl)Cl)N(C(=O)C2=CN(N=C2C(F)F)C)OC,"The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of N-methoxy-1-(2,4,6-trichlorophenyl)propan-2-amine. It is a trichlorobenzene, a monocarboxylic acid amide, an aromatic amide, a member of pyrazoles and an organofluorine compound.","3-(difluoromethyl)-N-methoxy-1-methyl-N-[1-(2,4,6-trichlorophenyl)propan-2-yl]pyrazole-4-carboxamide"
+C1=CC=C(C=C1)COC2=CC(=CC(=C2)C3=C(C(=O)NC(=C3)C4=C(C=CC(=C4)Cl)O)C#N)OCC5=CC=CC=C5,"The molecule is a pyridone that is pyridin-2(1H)-one which is substituted at positions 3, 4, and 6 by cyano, 3,5-bis(benzyloxy)phenyl, and 5-chloro-2-hydroxyphenyl groups, respectively. It is an inhibitor for Survivin-Ran protein complex. It has a role as an inhibitor, an antineoplastic agent, a survivin dimerisation modulator and an antimitotic. It is a hydroxynitrile, a pyridone, a member of phenols, a benzyl ether, an aromatic ether and a member of monochlorobenzenes.","4-[3,5-bis(phenylmethoxy)phenyl]-6-(5-chloro-2-hydroxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile"
+CCCCCC/C=C\CCCCCCCC(=O)N,The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has a role as a fungal metabolite and a human metabolite. It is functionally related to a palmitoleic acid.,(Z)-hexadec-9-enamide
+CC(C)[N+]1([C@@H]2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-],"The molecule is the bromide salt form of ipratropium, a synthetic derivative of the alkaloid atropine with anticholinergic properties. Ipratropium antagonizes the actions of acetylcholine at parasympathetic, postganglionic, effector-cell junctions. When inhaled, ipratropium binds competitively to cholinergic receptors in the bronchial smooth muscle thereby blocking the bronchoconstrictor actions of the acetylcholine mediated vagal impulses. Inhibition of the vagal tone leads to dilation of the large central airways resulting in bronchodilation.",[(5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide
+C[C@@]1(CO[C@@H](C([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O,"The molecule is the sulfate salt form of sisomicin, a broad-spectrum aminoglycoside antibiotic isolated from Micromonospora inyoensis. Sisomicin is strucurally similar to gentamicin but has a unique unsaturated diamino sugar. Of the aminoglycoside antibiotics, sisomicin has the greatest activity against gram-positive bacteria.","(2R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid"
+N.N.Cl[Pt]Cl,"The molecule is the prototype platinum coordination complex classified as an alkylating agent and used intravenously in the treatment of several forms of cancer. Cisplatin has been associated with a low rate of serum enzyme elevations and with rare cases of clinically apparent, acute liver injury.",azane;dichloroplatinum
+COC1=C(C=CC(=C1)C2=NNC(=O)C=C2)OC(F)F,"The molecule is a pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, a peripheral nervous system drug, an anti-asthmatic drug and a bronchodilator agent. It is an organofluorine compound and a pyridazinone.",3-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-one
+CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O)O,The molecule is an anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3. It is a conjugate base of a phytosphingosine 1-phosphate.,"[(2S,3S,4R)-2-azaniumyl-3,4-dihydroxyoctadecyl] phosphate"
+C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4C(=O)[O-])C)C,"The molecule is a steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dehydro-4-carboxyzymosterol.","(5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate"
+C1[C@@H]2C[C@H]([C@@H]3[C@H]1C(=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)OC=C2C5=CC=CC=C5,"The molecule is a glycoside. It has a role as a metabolite.
+The molecule is a natural product found in Lonicera japonica with data available.","(1R,2S,3S,7S,9R)-10-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6-carboxylic acid"
+CC1=CCC(=O)C([C@@H]1C[C@@H](/C(=C/[C@@H](C/C=C(\C)/CC[C@@H]2[C@@](CC[C@@H](C2(C)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)(C)OC(=O)C)O)/C)OC(=O)C)(C)C,"The molecule is a triterpenoid saponin. It has a role as a metabolite.
+The molecule is a natural product found in Asteropus with data available.","[(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-acetyloxy-2,2,6-trimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-5-hydroxy-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-2-yl] acetate"
+CC(=O)O[C@H]1C[C@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H](C3)O)(C)C)OC(=O)C)O)C)C(=O)O[C@@]5(CCC2=O)[C@H]6C[C@@H]([C@H]7[C@@]8([C@H](C[C@@H](C([C@H]8C(=O)C[C@]7(C6)C5=O)(C)C)OC(=O)C)O)C)OC(=O)C,"The molecule is a triterpenoid. It has a role as a metabolite.
+The molecule is a natural product found in Isodon excisus with data available.","[(1S,1'S,3S,4R,4'R,6S,6'S,8S,8'S,9R,9'S,10S,10'S,11S,11'S,13R,13'R,17S)-6,6',11'-triacetyloxy-3,8,8'-trihydroxy-5,5,5',5',9,9'-hexamethyl-3',14,15',19-tetraoxospiro[18-oxatetracyclo[11.6.1.01,10.04,9]icosane-17,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-11-yl] acetate"
+CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O.Cl,"The molecule is the hydrochloride salt of naxagolide. It has a role as an anticonvulsant, an antiparkinson drug and a dopamine agonist. It contains a naxagolide(1+).","(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol;hydrochloride"
+C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4,"The molecule is a cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.
+The molecule is a first generation semisynthetic cephalosporin. It is derived from cephalosporin C and is a zwitterion at physiological pH.
+The molecule is a semisynthetic, broad-spectrum, first-generation cephalosporin with antibacterial activity. Cephaloridine binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.
+A cephalosporin antibiotic.","(6R,7R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
+CCN1C(=O)CNC2=NC=C(N=C21)C3=C(N=C(C=C3)C4=NC=NN4)C,"CC-115 has been used in trials studying the treatment of Prostate Cancer, Neoplasm Metastasis, Ewing's Osteosarcoma, Glioblastoma Multiforme, and Chronic Lymphocytic Leukemia, among others.","5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)pyridin-3-yl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one"
+C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N)S(=O)(=O)[O-])S(=O)(=O)[O-],"The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-aminoazobenzene-3,4'-disulfonic acid. It is a conjugate base of a 4-aminoazobenzene-3,4'-disulfonic acid.",2-amino-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
+CCCC1=NC(=C(N=C1C)C)C,"The molecule is a member of pyrazines.
+The molecule is a natural product found in Corynebacterium glutamicum with data available.","2,3,5-trimethyl-6-propylpyrazine"
+COC(=O)C1=CNC2=CC=CC=C21,"The molecule is the methyl ester of indole-3-carboxylic acid. It has a role as a metabolite. It is a member of indoles and a methyl ester. It is functionally related to an indole-3-carboxylic acid.
+The molecule is a natural product found in Zymoseptoria tritici, Aristolochia cucurbitifolia, and other organisms with data available.",methyl 1H-indole-3-carboxylate
+CC(=O)OC1=C(C=C(C=C1)/C=C/C=O)OC,"The molecule is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a member of cinnamaldehydes, a monomethoxybenzene and a member of phenyl acetates. It is functionally related to an (E)-cinnamaldehyde.",[2-methoxy-4-[(E)-3-oxoprop-1-enyl]phenyl] acetate
+CC(C)CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC(C)C,"The molecule is a natural product found in Lythrum salicaria with data available.
+The molecule is a phthalate ester. Phthalate esters are esters of phthalic acid and are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They are found in a number of products, including glues, building materials, personal care products, detergents and surfactants, packaging, children's toys, paints, pharmaceuticals, food products, and textiles. Phthalates are hazardous due to their ability to act as endocrine disruptors. They are being phased out of many products in the United States and European Union due to these health concerns. (L1903)","bis(5-methylhexyl) benzene-1,2-dicarboxylate"
+C/C=C/1\C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3,"The molecule is a quinolone.
+The molecule is a natural product found in Streptomyces coelicoflavus and Huperzia with data available.","(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one"
+C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O,"The molecule is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has a role as a thyroid hormone, a human metabolite and a mouse metabolite. It is an iodophenol, a 2-halophenol and an iodothyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate. It is a tautomer of a 3,3',5-triiodo-L-thyronine zwitterion.
+The molecule is a thyroidal hormone T3 which is normally produced by the thyroid gland in a ratio 4:1 when compared with T4: T3. Liothyronine is the active form of thyroxine which is composed in a basic chemical structure by a tyrosine with bound iodine. The exogenous liothyronine product was developed by King Pharmaceuticals and FDA approved in 1956.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a l-Triiodothyronine.
+The molecule is a therapeutic formulation of the primary physiologically active form of endogenous thyroid hormone. In vivo, triiodothyronine enters the nucleus and binds to nuclear thyroid hormone receptors that subsequently bind to thyroid response elements (TREs) located in target genes. Receptor binding by triiodothyronine in combination with recruited coactivators results in maximal transcriptional activation after binding to TREs; in general, binding of thyroid hormone receptor alone to TREs leads to repression of gene transcription (NCI04)
+The molecule is normally synthesized and secreted by the thyroid gland in much smaller quantities than L-tetraiodothyronine (T<sub>4</sub>, levothyroxine, L-thyroxine). Most T3 is derived from peripheral monodeiodination of T4 at the 5 position of the outer ring of the iodothyronine nucleus. The hormone finally delivered and used by the tissues is mainly T3. 
+The molecule is derived from peripheral monodeiodination of T4 at the 5' position of the outer ring of the iodothyronine nucleus. The hormone finally delivered and used by the tissues is mainly T3.","(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid"
+CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F,"The molecule is a synthetic broad-spectrum fluorinated triazole with potential antifungal activity. Saperconazole preferentially inhibits fungal cytochrome P450 sterol 14 alpha-demethylase (CYP51), an enzyme responsible for the conversion of lanosterol to ergosterol, an important component of the fungal cell membrane. Enzyme inhibition by this agent leads to a decrease in ergosterol pool that distresses synthesis of fungal cell membrane, thereby increases cell membrane permeability, and promotes loss of essential intracellular elements. This ultimately causes fungal cell lysis and death.","2-butan-2-yl-4-[4-[4-[4-[[(2R)-2-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one"
+C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl,"The molecule is an imidazopyridine.
+The molecule is the hydrochloride salt of the nonsteroidal aromatase inhibitor fadrozole with potential antineoplastic activity. Fadrozole specifically inhibits aromatase, blocking the aromatization of androstenedione and testosterone into estrone and estradiol, respectively, the final step in estrogen biosynthesis; the reduction in estrogen levels may inhibit growth in estrogen-dependent cancers. Aromatase, a member of the cytochrome P-450 superfamily, is found in many tissues; overexpression has been linked to the development of preneoplastic and neoplastic changes in breast tissue.
+A selective aromatase inhibitor effective in the treatment of estrogen-dependent disease including breast cancer.","4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;hydrochloride"
+C1=C(C=C(C=C1O)O)CC(=O)O,"The molecule is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of resorcinols and a member of phenylacetic acids. It is functionally related to a phenylacetic acid. It is a conjugate acid of a (3,5-dihydroxyphenyl)acetate.","2-(3,5-dihydroxyphenyl)acetic acid"
+C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,"The molecule is a white, odorless, microcrystalline powder. Used as a cholinergic (anticholinesterase) agent and as a veterinary medication. (EPA, 1998)
+The molecule is a carbamate ester and an indole alkaloid. It has a role as a miotic, an EC 3.1.1.8 (cholinesterase) inhibitor and an antidote to curare poisoning.
+The molecule is rapidly absorbed through membranes. It can be applied topically to the conjunctiva. It also can cross the blood-brain barrier and is used when central nervous system effects are desired, as in the treatment of severe anticholinergic toxicity.
+The molecule is a natural product found in Streptomyces griseofuscus, Streptomyces, and other organisms with data available.
+The molecule is rapidly absorbed through membranes. It can be applied topically to the conjunctiva. It also can cross the blood-brain barrier and is used when central nervous system effects are desired, as in the treatment of severe anticholinergic toxicity.","[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate"
+CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,"The molecule is an aporphine alkaloid. It has a role as an alpha-adrenergic drug, a serotonergic drug, an antidyskinesia agent, a dopamine agonist, an antiparkinson drug and an emetic. It derives from a hydride of an aporphine.
+The molecule is a non-ergoline dopamine D2 agonist indicated to treat hypomobility associated with Parkinson's. It was first synthesized in 1845 and first used in Parkinson's disease in 1884. Apomorphine has also been investigated as an emetic, a sedative, a treatment for alcoholism, and a treatment of other movement disorders.  Apomorphine was granted FDA approval on 20 April 2004.
+The molecule is a Dopaminergic Agonist. The mechanism of action of apomorphine is as a Dopamine Agonist.
+The molecule is a subcutaneously administered dopamine receptor agonist used predominantly in the therapy of hypomobility of advanced Parkinson disease. The use of apomorphine has been limited, but it has not been associated with serum enzyme elevations during treatment nor has it been implicated in cases of acute liver injury.
+The molecule is a dopamine D2 agonist. It is a powerful emetic and has been used for that effect in acute poisoning. It has also been used in the diagnosis and treatment of parkinsonism, but its adverse effects limit its use. [PubChem]
+The molecule is a dopamine D2 agonist. It is a powerful emetic and has been used for that effect in acute poisoning. It has also been used in the diagnosis and treatment of parkinsonism, but its adverse effects limit its use.","(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol"
+CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N,The molecule is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is a conjugate base of an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin.,5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
+CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O,"The molecule is the pamoate salt of triptorelin, a synthetic decapeptide agonist analog of luteinizing hormone releasing hormone (LHRH).  Possessing greater potency than endogenous LHRH, triptorelin reversibly represses gonadotropin secretion after prolonged administration.  After chronic, continuous administration, a sustained decrease in LH, FSH and testicular and ovarian steroidogenesis is observed.  The serum testosterone concentration may fall to levels typically seen in surgically castrated men. (NCI04)",(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
+CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3.OS(=O)(=O)O,"The molecule is the sulfate salt of atropine, a naturally-occurring alkaloid isolated from the plant Atropa belladonna.  Atropine functions as a sympathetic, competitive antagonist of muscarinic cholinergic receptors, thereby abolishing the effects of parasympathetic stimulation.  This agent may induce tachycardia, inhibit secretions, and relax smooth muscles. (NCI04)","[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;sulfuric acid"
+C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,"The molecule is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a fundamental metabolite and a drug metabolite. It is functionally related to a uracil.
+The molecule is a proprietary formulation of uridine, a biological compound essential for the synthesis of DNA and RNA, the basic hereditary material found in all cells, and numerous other factors essential for cell metabolism. Uridine is synthesized by the mitochondria, the power plant of the human cell responsible for energy metabolism. The rationale for uridine therapy in neuropsychiatric disorders is supported by preclinical and clinical research. Recent reports indicate that certain genes that encode for mitochondrial proteins are significantly down regulated in the brains of bipolar patients. This new insight suggests that the symptoms of bipolar disorder may be linked to dysregulation of energy metabolism of the brain.
+The molecule is a Pyrimidine Analog. The chemical classification of uridine is Pyrimidines, and Analogs/Derivatives.","1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione"
+C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F,"The molecule is a member of quinolines.
+The molecule is a fluoroquinolone antibiotic. It is marketed by Schering-Plough Animal Health and approved for certain infections in dogs.","1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid"
+COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1,The molecule is a beta-alanine derivative obtained by formal condensation of the carboxy group of orotic acid with the amino group of methyl beta-alaninate. One of a series of mucosal-associated invariant T (MAIT) cell agonists. It has a role as a MAIT cell agonist. It is functionally related to an orotic acid.,"methyl 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate"
+CC(C)NC[C@@H](COC1=CC=C(C=C1)CCOCC2CC2)O.Cl,"The molecule is the hydrochloride salt form of levobetaxolol, the S-isomer of the -selective beta-1 adrenergic receptor antagonist betaxolol with anti-glaucoma activity and devoid of intrinsic sympathomimetic activity. When applied topically in the eye, levobetaxolol reduces aqueous humor secretion and lowers the intraocular pressure (IOP).",(2S)-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
+CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O,"The molecule is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.","2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid"
+C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl,"The molecule is the hydrochloride salt of an analogue of the antimetabolite nucleoside deoxycytidine with antineoplastic activity. Gemcitabine is converted intracellularly to the active metabolites difluorodeoxycytidine di- and triphosphate (dFdCDP, dFdCTP). dFdCDP inhibits ribonucleotide reductase, thereby decreasing the deoxynucleotide pool available for DNA synthesis; dFdCTP is incorporated into DNA, resulting in DNA strand termination and apoptosis.
+A deoxycytidine antimetabolite used as an antineoplastic agent.","4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride"
+CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C.Cl,"The molecule is the hydrochloride salt form of alosetron, a potent and selective 5-HT3 receptor antagonist. Alosetron blocks the actions of serotonin at 5-HT3 sites in the peripheral nervous system, particularly on enteric and nociceptive sensory neurons, thereby affecting the regulation of visceral pain, decreasing gastrointestinal contraction and motility, and decreasing gastrointestinal secretions. This agent is used to treat diarrhea-predominant irritable bowel syndrome in women.","5-methyl-2-[(5-methyl-1H-imidazol-4-yl)methyl]-3,4-dihydropyrido[4,3-b]indol-1-one;hydrochloride"
+CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C,"The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10. It has a role as a phenothiazine antipsychotic drug. It is a methyl ketone, an aromatic ketone, a tertiary amino compound and a member of phenothiazines.
+The molecule is one of the phenothiazine derivative psychotropic drugs, used little in humans, however frequently in animals as a sedative and antiemetic.
+The molecule is a phenothiazine derivative with depressant effect on the central nervous system. Acepromazine acts as a dopamine receptor antagonist in the CNS, thereby causing sedation, muscular relaxation and a reduction in spontaneous activity. Its fast-acting neuroleptic effect with low toxicity is of particular value in veterinary medicine.
+The molecule is used in the treatment of PSYCHOSES.",1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone
+CCC1=CC2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,"The molecule is a semisynthetic vinca alkaloid. Vinorelbine binds to tubulin and prevents formation of the mitotic spindle, resulting in the arrest of tumor cell growth in metaphase. This agent may also interfere with amino acid, cyclic AMP. and glutathione metabolism; calmodulin-dependent Ca++ -transport ATPase activity; cellular respiration; and nucleic acid and lipid biosynthesis.
+The molecule is used as a first-line treatment for NON-SMALL CELL LUNG CANCER, or for advanced or metastatic BREAST CANCER refractory to treatment with ANTHRACYCLINES.","methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate"
+C1=CC(=CC(=C1)I)CN=C(N)N,"The molecule is an organoiodine compound.
+The molecule is a cyclotron-produced radionuclide that decays to Te 123 by electron capture. Images are produced by a I123 MIBG scintigraphy. FDA approved on September 19, 2008.
+The molecule is a synthetic, aralkylguanidine analogue of the adrenergic neurotransmitter norepinephrine (NE) and adrenergic neuron blocking agent with potential diagnostic imaging or antineoplastic activity when radiolabeled. Iobenguane, also known as metaiodobenzylguanidine (MIBG), is taken up and accumulates in the granules of adrenal medullary chromaffin cells and in the pre-synaptic granules of adrenergic neurons in a manner almost identical with that of NE. In radiolabeled forms, iobenguane may be used to image or eradicate neuroendocrine tissues and tumor cells.
+A guanidine analog with specific affinity for tissues of the sympathetic nervous system and related tumors. The radiolabeled forms are used as antineoplastic agents and radioactive imaging agents. (Merck Index, 12th ed) MIBG serves as a neuron-blocking agent which has a strong affinity for, and retention in, the adrenal medulla and also inhibits ADP-ribosyltransferase.",2-[(3-iodophenyl)methyl]guanidine
+[NH4+].[NH4+].[O-]S(=O)(=S)[O-],"The molecule is an inorganic ammonium salt composed of ammonium and thiosulfate ions in a 2:1 ratio. It is used in the leaching of gold and silver, as a fertilizer and as a photographic fixing salt. It has a role as a fertilizer, a herbicide safener, a bleaching agent and a reducing agent. It contains a thiosulfate(2-).",diazanium;dioxido-oxo-sulfanylidene-lambda6-sulfane
+CCN(CC)CCCN,3-diethylaminopropylamine appears as a water-white liquid with a fishlike odor. May be very irritating to skin and eyes. Used to make other chemicals and as a component of adhesives.,"N',N'-diethylpropane-1,3-diamine"
+C1[C@@H]2C=C[C@@H]1[C@H]3[C@@H]2[C@@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl,"The molecule is a chlorinated hydrocarbon used as an insecticide. Once in the insect, aldrin is oxidized into dieldrin, a neurotoxin. Due to the toxicity and ability of bioaccumulate of dieldrin, the use of aldrin is now banned in most parts of the world. (L144)
+A highly poisonous substance that was formerly used as an insecticide. The manufacture and use has been discontinued in the U.S. (From Merck Index, 11th ed)","(1S,2R,3R,6R,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene"
+CCC=CCCOC(=O)C(C)CC,"The molecule is a fatty acid ester.
+The molecule is a natural product found in Mentha, Artemisia princeps, and other organisms with data available.",hex-3-enyl 2-methylbutanoate
+CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC,The molecule is a phenol that is bisphenol A in which one of the phenolic hydrogens has been replaced by a methyl group. It is a member of phenols and a monomethoxybenzene. It is functionally related to a bisphenol A.,4-[2-(4-methoxyphenyl)propan-2-yl]phenol
+N.N.N.N.O.[O-]S(=O)(=O)[O-].[Cu+2],"The molecule is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Used as a pesticide, to print fabrics, and to make other copper compounds.
+The molecule is a chemical compound of copper. Copper is a chemical element with the symbol Cu and atomic number 29. Copper is an essential elements in plants and animals as it is required for the normal functioning of more than 30 enzymes. It occurs naturally throughout the environment in rocks, soil, water, and air. (L277, L278)",copper;azane;sulfate;hydrate
+[Se]=[Pb],"The molecule is a chemical compound of lead and selenium that can be found as the naturally occuring mineral clausthalite. It is a semiconductor and is used for manufacture of infrared detectors for thermal imaging. Lead is a heavy metal and stable element with the symbol Pb and the atomic number 82, existing in metallic, organic, and inorganic forms. It is mainly found in nature as the mineral galena (PbS), cerussite (PbCO3) or anglesite (PbSO4), usually in ore with zinc, silver, or copper. Selenium is a nonmetal element with the atomic number 34 and the chemical symbol Se. Selenium rarely occurs in its elemental state in nature and is usually found in sulfide ores such as pyrite, partially replacing the sulfur in the ore matrix. It may also be found in silver, copper, lead, and nickel minerals. Though selenium salts are toxic in large amounts, trace amounts of the element are necessary for cellular function in most animals, forming the active center of the enzymes glutathione peroxidase, thioredoxin reductase, and three known deiodinase enzymes. (L620, L21, L399)",selanylidenelead
+CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C,"The molecule is a member of indanes.
+The molecule is a flavouring ingredient
+
+4-acetyl-6-tert-butyl-1,1-dimethylindane belongs to the family of Acetophenones. These are organic compounds containing the acetophenone structure.","1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone"
+[233U],"The molecule is an artificial isotope of uranium. Uranium is a chemical element with the symbol U and atomic number 92. It is a normal part of rocks, soil, air, and water, and occurs in nature in the form of minerals. Natural uranium is a mixture of three radioactive isotopes called uranium-234, uranium-235, and uranium-238. Uranium-233 is used as a fuel for nuclear reactors and nuclear weapons.  Uranium is also used as a colorant in uranium glass, producing orange-red to lemon yellow hues. (L248, L249)",uranium-233
+C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,"The molecule is a pyrimidine ribonucleoside 5'-triphosphate and a cytidine 5'-phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a CTP(4-) and a CTP(3-).
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Caenorhabditis elegans, Apis cerana, and Homo sapiens with data available.
+The molecule is a cytosine derived nucleotide comprised of three phosphate groups esterified to the deoxyribose sugar moiety. Nucleotide metabolism is upregulated in cancer cells; therefore, this nucleotide could be used as a biomarker to detect the presence of cancer cells.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+Cytidine 5'-(tetrahydrogen triphosphate). A cytosine nucleotide containing three phosphate groups esterified to the sugar moiety.","[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
+C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N,"The molecule is an organic molecular entity.
+The molecule is used topically for allergic or infectious skin inflammation and orally for its aldosterone effects in electrolyte regulation.","(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;azane"
+CC(C(=O)[O-])O.CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Sb+3],"The molecule is an odorless, tan colored solid. It is toxic by inhalation or ingestion. When exposed to high temperatures antimony lactate may release highly toxic antimony fumes. Antimony lactate is used in fabric dyes.",antimony(3+);2-hydroxypropanoate
+COC1=C(C=CC(=C1)CO)O,"The molecule is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols.
+Vanillyl alcohol has been used in trials studying the treatment of Smoking.
+The molecule is a natural product found in Artemisia rutifolia, Euglena gracilis, and other organisms with data available.",4-(hydroxymethyl)-2-methoxyphenol
+C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,"D-mannitol appears as odorless white crystalline powder or free-flowing granules. Sweet taste. (NTP, 1992)
+The molecule is the D-enantiomer of mannitol. It has a role as an osmotic diuretic, a sweetening agent, an antiglaucoma drug, a metabolite, an allergen, a hapten, a food bulking agent, a food anticaking agent, a food humectant, a food stabiliser, a food thickening agent, an Escherichia coli metabolite and a member of compatible osmolytes.
+The molecule is an osmotic diuretic that is metabolically inert in humans and occurs naturally, as a sugar or sugar alcohol, in fruits and vegetables. Mannitol elevates blood plasma osmolality, resulting in enhanced flow of water from tissues, including the brain and cerebrospinal fluid, into interstitial fluid and plasma. As a result, cerebral edema, elevated intracranial pressure, and cerebrospinal fluid volume and pressure may be reduced. Mannitol may also be used for the promotion of diuresis before irreversible renal failure becomes established; the promotion of urinary excretion of toxic substances; as an Antiglaucoma agent; and as a renal function diagnostic aid.  On October 30, 2020, mannitol was approved by the FDA as add-on maintenance therapy for the control of pulmonary symptoms associated with cystic fibrosis in adult patients and is currently marketed for this indication under the name BRONCHITOL® by Chiesi USA Inc.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is an Osmotic Diuretic. The mechanism of action of mannitol is as an Osmotic Activity. The physiologic effect of mannitol is by means of Increased Diuresis.
+The molecule is a natural product found in Pavetta indica, Scoparia dulcis, and other organisms with data available.
+The molecule is a naturally occurring alcohol found in fruits and vegetables and used as an osmotic diuretic. Mannitol is freely filtered by the glomerulus and poorly reabsorbed from the renal tubule, thereby causing an increase in osmolarity of the glomerular filtrate. An increase in osmolarity limits tubular reabsorption of water and inhibits the renal tubular reabsorption of sodium, chloride, and other solutes, thereby promoting diuresis. In addition, mannitol elevates blood plasma osmolarity, resulting in enhanced flow of water from tissues into interstitial fluid and plasma.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+The molecule is largely eliminated from the body before any metabolism can take place. It can be used to treat oliguria associated with kidney failure or other manifestations of inadequate renal function and has been used for determination of glomerular filtration rate. Mannitol is also commonly used as a research tool in cell biological studies, usually to control osmolarity.","(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol"
+C([C@@H](C(=O)O)N)C(=O)N,"The molecule is an optically active form of asparagine having L-configuration. It has a role as a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a plant metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, an asparagine and a L-alpha-amino acid. It is a conjugate base of a L-asparaginium. It is a conjugate acid of a L-asparaginate. It is an enantiomer of a D-asparagine. It is a tautomer of a L-asparagine zwitterion.
+The molecule is involved in the metabolic control of cell functions in nerve and brain tissue. It is biosynthesized from aspartic acid and ammonia by asparagine synthetase. (From Concise Encyclopedia Biochemistry and Molecular Biology, 3rd ed)
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a non-essential amino acid in humans, Asparagine is a beta-amido derivative of aspartic acid and plays an important role in the biosynthesis of glycoproteins and other proteins. A metabolic precursor to aspartate, Asparagine is a nontoxic carrier of residual ammonia to be eliminated from the body. Asparagine acts as diuretic. (NCI04)
+The molecule is one of the 20 most common natural amino acids on Earth. It has carboxamide as the side chain's functional group. It is considered a non-essential amino acid. Asparagine is not an essential amino acid, which means that it can be synthesized from central metabolic pathway intermediates in humans and is not required in the diet. The precursor to asparagine is oxaloacetate. Oxaloacetate is converted to aspartate using a transaminase enzyme. The enzyme transfers the amino group from glutamate to oxaloacetate producing alpha-ketoglutarate and aspartate. The enzyme asparagine synthetase produces asparagine, AMP, glutamate, and pyrophosphate from aspartate, glutamine, and ATP. In the asparagine synthetase reaction, ATP is used to activate aspartate, forming beta-aspartyl-AMP. glutamine donates an ammonium group which reacts with beta-aspartyl-AMP to form asparagine and free AMP. Since the asparagine side chain can make efficient hydrogen bond interactions with the peptide backbone, asparagines are often found near the beginning and end of alpha-helices, and in turn motifs in beta sheets. Its role can be thought as capping the hydrogen bond interactions which would otherwise need to be satisfied by the polypeptide backbone. glutamines have an extra methylene group, have more conformational entropy and thus are less useful in this regard. Asparagine also provides key sites for N-linked glycosylation, modification of the protein chain with the addition of carbohydrate chains. A reaction between asparagine and reducing sugars or reactive carbonyls produces acrylamide (acrylic amide) in food when heated to sufficient temperature, i.e. baking. These occur primarily in baked goods such as french fries, potato chips, and roasted coffee. Asparagine was first isolated in 1806 from asparagus juice, in which it is abundant--hence its name--becoming the first amino acid to be isolated. The smell observed in the urine of some individuals after their consumption of asparagus is attributed to a byproduct of the metabolic breakdown of asparagine, asparagine-amino-succinic-acid monoamide. (However, some scientists disagree and implicate other substances in the smell, especially methanethiol). It is biosynthesized from aspartic acid and ammonia by asparagine synthetase. 
+The molecule is involved in the metabolic control of cell functions in nerve and brain tissue. It is biosynthesized from ASPARTIC ACID and AMMONIA by asparagine synthetase. (From Concise Encyclopedia Biochemistry and Molecular Biology, 3rd ed)","(2S)-2,4-diamino-4-oxobutanoic acid"
+[H-].[Li+],"The molecule is light bluish-gray lumps due to the presence of minute amounts of colloidally dispersed lithium.
+The molecule is an alkali metal hydride where the metal is specified as lithium.",lithium;hydride
+CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC,The molecule is sensitive to heat. Storage of this material must be done so with stringent temperature control measures. Its explosion hazard is also mitigated by mixing the peroxide with inert solid.,hexadecoxycarbonyloxy hexadecyl carbonate
+C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],"The molecule is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has a role as a dye. It contains a bromosulfophthalein(2-). It is functionally related to a 2-benzofuran-1(3H)-one.
+The molecule is used as a diagnostic aid in hepatic function determination.","disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate"
+CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O.Cl,"The molecule is a synthetic ethyl-cyclohexanol derivative used for the treatment of depression, Venlafaxine Hydrochloride is metabolized to O-desmethylvenlafaxine, which potentiates CNS activity.  Both venlafaxine and its active metabolite inhibit neuronal reuptake of norepinephrine, dopamine, and serotonin. (NCI04)
+The molecule is used as an ANTIDEPRESSIVE AGENT.",1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride
+CC1=NC(=CC=C1)/C=C(/C2=CC=C(C=C2)OC)\C(=O)O,"The molecule is a monocarboxylic acid that is acrylic acid with substituents 4-methoxyphenyl at position 2 and 6-methylpyridin-2-yl at position 3. It has a role as a metabolite. It is a monocarboxylic acid, a monomethoxybenzene and a member of pyridines. It is functionally related to an acrylic acid.",(Z)-2-(4-methoxyphenyl)-3-(6-methylpyridin-2-yl)prop-2-enoic acid
+CCCN(C/C=C/I)C1CCC2=C(C1)C=C(C=C2)O,"The molecule is a tertiary amino compound that consists of 2-amino-7-hydroxytetralin in which the two amino hydrogens are substituted by 2E)-3-iodoallyl and propyl groups. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It is a tertiary amino compound, a member of tetralins, an organoiodine compound and a member of phenols. It is a conjugate base of a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+). It derives from a hydride of a tetralin.","7-[[(E)-3-iodoprop-2-enyl]-propylamino]-5,6,7,8-tetrahydronaphthalen-2-ol"
+CCOCC[PH+](CCOCC)CC[PH+](CCOCC)CCOCC.CCOCC[PH+](CCOCC)CC[PH+](CCOCC)CCOCC.O=[99Tc]=O,"The molecule is a radiopharmaceutical consisting of tetrofosmin, composed of two bidentate diphosphine ligands chelating the metastable radioisotope technetium Tc-99 (99mTc), with potential imaging activity upon SPECT (single photon emission computed tomography). Upon administration, technetium Tc 99m tetrofosmin is preferentially taken up by, and accumulates in, myocardial cells. Upon imaging, myocardial cells can be visualized and changes in ischemia and/or perfusion can be detected.",unknown
+[Ra],"The molecule is a naturally occurring silvery-white radioactive metal that can exist in several forms called isotopes. Radium is formed when uranium and thorium break down in the environment. Uranium and thorium are found in small amounts in most rocks and soil. Two of the main radium isotopes found in the environment are radium-226 and radium-228. Radium undergoes radioactive decay. It divides into two parts-one part is called radiation and the other part is called a daughter. The daughter, like radium, is not stable, and it also divides into radiation and another daughter. The dividing of daughters continues until a stable, nonradioactive daughter is formed. During the decay process, alpha, beta, and gamma radiation are released. Alpha particles can travel only a short distance and cannot travel through your skin. Beta particles can penetrate through your skin, but they cannot go all the way through your body. Gamma radiation can go all the way through your body. Radium has been used as a radiation source for treating cancer, in radiography of metals, and combined with other metals as a neutron source for research and radiation instrument calibration. Until the 1960s, radium was a component of the luminous paints used for watch and clock dials, intrument panels in airplanes, military instruments, and compasses.",radium
+S[As],"The molecule is a sulfide of arsenic that occurs as the mineral realgar. Arsenic is a chemical element that has the symbol As and atomic number 33. It is a poisonous metalloid that has many allotropic forms: yellow (molecular non-metallic) and several black and grey forms (metalloids) are a few that are seen. Three metalloidal forms of arsenic with different crystal structures are found free in nature (the minerals arsenopyrite and the much rarer arsenolamprite and pararsenolamprite), but it is more commonly found as a compound with other elements. (T3)",
+C(Cl)Br,"Bromochloromethane appears as a clear colorless liquid with a sweet chloroform-like odor. Denser than water (density 1.991 g / cm3) and insoluble in water. Hence sinks in water. Boiling point 68 °C. Vapors may cause illness if inhaled. Nonflammable. When exposed to high temperatures may emit toxic fumes. Used as a fire extinguishing agent.
+The molecule is a halomethane that is chloromethane in which one of the hydrogens has been replaced by a bromine atom.",bromo(chloro)methane
+C=CF,"Vinyl fluoride, stabilized appears as a colorless gas with a faint ethereal odor. Shipped as a confined liquid under its vapor pressure. Any leak can either be liquid or vapor. Contact with the liquid can cause frostbite. Easily ignited. Vapors are heavier than air. Can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket.
+The molecule is a monohaloethene and a gas molecular entity.
+The molecule is a synthetic, colorless gas that is insoluble in water and soluble in organic solvents. It is used primarily in the production of polyvinyl fluoride and other fluoropolymers. Vinyl fluoride is extremely flammable and emits highly toxic hydrogen fluoride gas when burned. Vinyl fluoride metabolites form covalent DNA adducts that attribute to inhibition of DNA replication and to mutagenicity consequences. It is reasonably anticipated to be a human carcinogen. (NCI05)",fluoroethene
+CC(C)Cl,"2-chloropropane appears as a colorless liquid with a chloroform-like odor. Vapors heavier than air. Less dense than water. May irritate skin and eyes, and be narcotic in high concentrations. A fire and explosion risk. Used to make other chemicals.",2-chloropropane
+C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O.Cl,"The molecule is an anthracycline.
+The molecule is the hydrochloride salt of the anthracycline antineoplastic antibiotic idarubicin.  Idarubicin intercalates into DNA and inhibits topoisomerase II, thereby inhibiting DNA replication and ultimately, interfering with RNA and protein synthesis.  Due to its high lipophilicity, idarubicin penetrates cell membranes more efficiently than other anthracycline antibiotic compounds
+An orally administered anthracycline antineoplastic. The compound has shown activity against BREAST NEOPLASMS; LYMPHOMA; and LEUKEMIA.","(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride"
+CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],"The molecule is the sodium salt form of fondaparinux, a synthetic glucopyranoside with antithrombotic activity. Fondaparinux sodium selectively binds to antithrombin III, thereby potentiating the innate neutralization of activated factor X (Factor Xa) by antithrombin. Neutralization of Factor Xa inhibits its activity and interrupts the blood coagulation cascade, thereby preventing thrombin formation and thrombus development. (NCI05)
+The molecule is used for prevention of VENOUS THROMBOEMBOLISM after surgery.","decasodium;(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate"
+C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O,"The molecule is used for the treatment of digestive tract ulcers, especially in the stomach. Antidiuretic side effects are frequent, but otherwise the drug is low in toxicity.","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid"
+CCC(=O)/C=C/C=O,The molecule is the enal that is (E)-hex-2-enal substituted with an oxo group at C-4. It is an enal and an enone.,(E)-4-oxohex-2-enal
+CCCCCC1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C)O,"The molecule is a 1-benzopyran.
+The molecule is a natural product found in Cannabis sativa with data available.
+The molecule is an analogue of tetrahydrocannabinol (THC), with potential antiemetic, anxiolytic, appetite-stimulating, analgesic, and neuroprotective activities. Delta-8-tetrahydrocannabinol (delta-8-THC) binds to the cannabinoid G-protein coupled receptor CB1, located in the central nervous system; CB1 receptor activation may inhibit adenyl cyclase, increase mitogen-activated protein kinase activities, modulate several potassium channel conductances and inhibit N- and P/Q-type Ca2+ channels. This agent exhibits a lower psychotropic potency than delta-9-tetrahydrocannabinol (delta-9-THC), the primary form of THC found in cannabis.","(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol"
+C(CN)[C@H](C(=O)O)N,"The molecule is a 2,4-diaminobutyric acid that has R-configuration. It has a role as a bacterial metabolite. It is functionally related to a butyric acid. It is an enantiomer of a L-2,4-diaminobutyric acid.","(2R)-2,4-diaminobutanoic acid"
+COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC,"The molecule is a member of beta-carbolines.
+The molecule is a natural product found in Alangium chinense, Picrasma quassioides, and Eurycoma longifolia with data available.","3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one"
+C(F)(F)(Cl)Cl,Dichlorodifluoromethane appears as a colorless gas having a faint ethereal odor. Shipped as a liquid confined under its own vapor pressure. Contact with the unconfined liquid can cause frostbite. Both components are noncombustible. Can asphyxiate by the displacement of air. Exposure of the closed container to prolonged heat or fire can cause it to rupture violently and rocket.,dichloro(difluoro)methane
+C(C(F)(F)F)Cl,"The molecule is a colorless, odorless gas. It is shipped as a liquid under its own vapor pressure. Contact with the liquid may cause frostbite to unprotected skin. It can asphyxiate by the displacement of air. Exposure of the container to fire or heat can cause it to rupture violently and rocket.
+The molecule is an organofluorine compound.","2-chloro-1,1,1-trifluoroethane"
+C=C[Si](Cl)(Cl)Cl,Vinyltrichlorosilane appears as a colorless to pale yellow fuming liquid with a pungent odor. Vapor and liquid may cause burns. More dense than water. Vapors are heavier than air.,trichloro(ethenyl)silane
+C(C(Cl)(Cl)Cl)(Cl)Cl,"Pentachloroethane appears as a colorless liquid with a chloroform-like odor. Insoluble in water and denser than water. Toxic by inhalation and ingestion. May irritate skin and eyes. Used as a solvent.
+The molecule is a member of the class of chloroethanes that is ethane in which five of the six hydrogens are replaced by chlorines. A non-flammable, high-boiling liquid (b.p. 161-162℃) with relative density 1.67 and an odour resembling that of chloroform, it is used as a solvent for oil and grease, in metal cleaning, and in the separation of coal from impurities. It has a role as a non-polar solvent.","1,1,1,2,2-pentachloroethane"
+CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C)C)CC4=CC=C(C=C4)OC)\C)C)O)C)C(C)(C)C,"The molecule is an apratoxin and a member of 1,3-thiazoles.
+The molecule is a natural product found in Lyngbya majuscula and Lyngbya with data available.","(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone"
+CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C,"The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at postion 2. It is an ether, an aromatic amide and an organosulfonic acid.",2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid
+C(CC(=O)O)[C@@H](C(=O)NCC(=O)O)N,The molecule is a dipeptide composed of L-glutamic acid and glycine joined by a peptide linkage. It has a role as a metabolite. It is functionally related to a glycine and a L-glutamic acid.,(4S)-4-amino-5-(carboxymethylamino)-5-oxopentanoic acid
+CC1=CCC(=CC1)C(C)CCC=C(C)C,"The molecule is a sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is a sesquiterpene and a cyclohexadiene.","1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene"
+CCOC(=O)C(CC1=CC=CC=C1)O,The molecule is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-hydroxy-3-phenylpropionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and a member of benzenes. It is functionally related to a 3-hydroxy-3-phenylpropionic acid.,ethyl 2-hydroxy-3-phenylpropanoate
+CC1=C[C@H]2[C@@H](CC1)C(=C)CC[C@@H]2C(C)C,"The molecule is a natural product found in Larix gmelinii, Larix gmelinii var. gmelinii, and other organisms with data available.","(1R,4aR,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene"
+CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2.Cl,"The molecule is the hydrochloride salt of cinanserin. It is an inhibitor of 3C-like proteinase of severe acute respiratory syndrome coronavirus (SARS-Cov) and reduces virus replication in vitro. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It contains a cinanserin(1+).",(E)-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide;hydrochloride
+CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C.[Mg+2],"The molecule is a porphyrin derivative conjugated with a magnesium ion that is found in plant chloroplasts, algae and cyanobacteria. Chlorophyll is essential to the process of photosynthesis. It absorbs light in the blue and red parts of the visible spectrum and transfers the absorbed photon energy to an electron, which is used to produce ATP.",unknown
+CN1CCC[C@H]1C(=O)O,The molecule is an L-proline derivative obtained by replacement of the amino hydrogen by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a L-proline derivative and a tertiary amino compound. It is a tautomer of a N-methylproline zwitterion.,(2S)-1-methylpyrrolidine-2-carboxylic acid
+C/C=C/C1=CN2[C@@H](C1)[C@H](NC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)C)O)O,"The molecule is an aminoglycoside antibiotic produced by Streptosporangium sibiricum that also exhibits antitumour properties. It has a role as a bacterial metabolite and an antineoplastic agent. It is a pyrrolobenzodiazepine, an aminoglycoside antibiotic, a member of phenols and a hemiaminal.","(6R,6aS)-2-[(2S,3R,4R,5S,6S)-3,4-dihydroxy-4,6-dimethyl-5-(methylamino)oxan-2-yl]oxy-4,6-dihydroxy-3-methyl-8-[(E)-prop-1-enyl]-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one"
+CCCCCCCCCCCCCCCCC/C=C/C(=O)O,"The molecule is an icosenoic acid in which the double bond is at the 2-3 position and has E configuration. It is an icosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
+The molecule is a natural product found in Sida spinosa with data available.",(E)-icos-2-enoic acid
+CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)CC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C,The molecule is a rhinovirus 3C protease inhibitor in development for use against human rhinoviral (HRV) infections. Rupintrivir was active against all 48 HRV serotypes tested in a cell protection assay in H1-HeLa cells. It is designed to combat colds caused by rhinovirus.,"ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate"
+C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O,"The molecule is a morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It is highly effective for the treatment of opioid use disorder and is also increasingly being used in the treatment of chronic pain. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a delta-opioid receptor antagonist and a kappa-opioid receptor antagonist.
+The molecule is a weak partial mu-opioid receptor agonist and a weak kappa-opioid receptor antagonist used for the treatment of severe pain. It is also commonly used as an alternative to [methadone] for the treatment of severe opioid addiction. Buprenorphine is commercially available as the brand name product Suboxone which is formulated in a 4:1 fixed-dose combination product along with [naloxone], a non-selective competitive opioid receptor antagonist. Combination with naloxone is intended to reduce the abuse potential of Suboxone, as naloxone is poorly absorbed by the oral route (and has no effect when taken orally), but would reverse the opioid agonist effects of buprenorphine if injected intravenously. Buprenorphine has poor gastrointestinal absorption and is therefore formulated as a sublingual tablet.  Buprenorphine has a number of unique pharmacokinetic and pharmacodynamic properties that make it a preferred agent for the treatment of conditions requiring high doses of strong opioids. For example, buprenorphine dissociates from opioid receptors very slowly, resulting in a long duration of action and relief from pain or withdrawal symptoms for upwards of 24-36 hours. Use of once-daily buprenorphine may benefit individuals who have developed tolerance to other potent opioids and who require larger and more frequent doses. Buprenorphine may also be a preferred agent over [methadone] (which is also commonly used to treat severe pain and opioid use disorder), as it has less effect on Qtc interval prolongation, fewer drug interactions, reduced risk of sexual side effects, and an improved safety profile with a lower risk of overdose and respiratory depression.  Buprenorphine acts as a partial mu-opioid receptor agonist with a high affinity for the receptor, but lower intrinsic activity compared to other full mu-opioid agonists such as [heroin], [oxycodone], or [methadone]. This means that buprenorphine preferentially binds the opioid receptor and displaces lower affinity opioids without activating the receptor to a comparable degree. Clinically, this results in a slow onset of action and a clinical phenomenon known as the ""ceiling effect"" where once a certain dose is reached, buprenorphine's effects plateau. This effect can be beneficial, however, as dose-related side effects such as respiratory depression, sedation, and intoxication also plateau at around 32mg, resulting in a lower risk of overdose compared to [methadone] and other full agonist opioids. It also means that opioid-dependent patients do not experience sedation or euphoria at the same rate that they might experience with more potent opioids, improving quality of life for patients with severe pain and reducing the reinforcing effects of opioids which can lead to drug-seeking behaviours.  Treatment of opioid addiction with buprenorphine, [methadone], or slow-release oral [morphine] (SROM) is termed Opioid Agonist Treatment (OAT) or Opioid Substitution Therapy (OST). The intention of substitution of illicit opioids with the long-acting opioids used in OAT is to prevent withdrawal symptomns for 24-36 hours following dosing to ultimately reduce cravings and drug-seeking behaviours. Use of OAT is also intended to improved social stabilization including a reduction in crime rates, marginalization, incarceration, and use of illicit substances such as [heroin] or [fentanyl]. Illegally purchased opioids can often be injected and may be laced with other substances that increase the risk of harm or overdose. Provision of OAT is often combined with education about harm reduction including use of clean needles and injection supplies in an effort to reduce the risks associated with injection drug use which includes contraction of HIV and Hepatitis C and other complications including skin infections, abscesses, or endocarditis.
+The molecule is a Partial Opioid Agonist. The mechanism of action of buprenorphine is as a Partial Opioid Agonist.
+The molecule is a sublingually and transdermally available, semisynthetic opioid analgesic, which is used as an analgesic and for management of opioid dependence. Therapy with buprenorphine is associated with mild and transient serum enzyme elevations, and with moderate-to-severe clinically apparent liver injury when abused by intravenous administration or the sublingual formations.
+The molecule is a natural product found in Papaver somniferum and Apis cerana with data available.
+The molecule is a more potent and longer lasting analgesic than MORPHINE. It appears to act as a partial agonist at mu and kappa opioid receptors and as an antagonist at delta receptors. The lack of delta-agonist activity has been suggested to account for the observation that buprenorphine tolerance may not develop with chronic use.","(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol"
+CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C,"The molecule is a triterpenoid.
+The molecule is a natural product found in Pecten jacobaeus, Aequipecten opercularis, and other organisms with data available.","(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol"
+CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)O,"The molecule is a dihydrojasmonic acid and an oxo carboxylic acid.
+The molecule is a natural product found in Vicia faba and Solanum lycopersicum with data available.","2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid"
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,"The molecule is the all-cis-isomer of a C22 polyunsaturated fatty acid having five double bonds in the 4-, 7-, 10-, 13- and 16-positions. It is a member of n-6 PUFA and a product of linoleic acid metabolism. It has a role as a Daphnia tenebrosa metabolite, a human metabolite and an algal metabolite. It is a docosapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate.
+The molecule is a natural product found in Homo sapiens with data available.","(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid"
+CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O,"The molecule is a hexacosenoic acid with the double bond at the 2-position. It is a hexacosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
+The molecule is a natural product found in Arabidopsis thaliana and Callyspongia fallax with data available.",(E)-hexacos-2-enoic acid
+C([C@H]([C@@H]([C@H](C=O)O)O)O)O,"The molecule is a D-xylose. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite.
+The molecule is a monosaccharide of the aldopentose type consisted of five carbon atoms and an aldehyde functional group. Xylose is a sugar isolated from wood. D-Xylose is a sugar widely used as a diabetic sweetener in food and beverage. Xylose has also been used as a diagnostic agent to observe malabsorption. Reduction of xylose by catalytic hydrogenation produces the common food additive sweetener substitute xylitol [DB11195].  The dextrorotary form of xylose, D-xylose, refers usually to the endogenously occurring form of the sugar in living things. The levorotary form, L-xylose, can refer to the form that is synthesized. Nevertheless, xylose by itself may not necessarily serve many purposes immediately - but its metabolism results in a variety of substrates that can serve important nutritional and biological purposes.
+The molecule is a natural product found in Allium chinense, Ramalina fraxinea, and other organisms with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.","(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal"
+CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycerol that has stearoyl and oleoyl as the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-stearoyl-2-oleoylglycerol and a diacylglycerol 36:1. It is an enantiomer of a 2-oleoyl-3-stearoyl-sn-glycerol.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",[(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
+CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br,"The molecule is a member of benzofurans.
+An indicator and reagent. It has been used in serum albumin determinations and as a pH indicator.","2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methylphenol"
+C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N.OP(=O)(O)O,"The molecule is the phosphate salt form of sitagliptin, an orally available, competitive, beta-amino acid-derived inhibitor of dipeptidyl peptidase 4 (DDP-4) with hypoglycemic activity. Sitagliptin may cause an increased risk in the development of pancreatitis.","(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;phosphoric acid"
+C/C=C/C1=CC2=CC(=O)[C@@](C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)O,"The molecule is the (7R)-enantiomer of mitorubrin. It is an enantiomer of a (+)-mitorubrin.
+The molecule is a natural product found in Talaromyces convolutus, Talaromyces pinophilus, and other organisms with data available.","[(7R)-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O,The molecule is a disaccharide consisting beta-D-glucosyl and D-gluconic acid residues joined by a (1->4)-linkage. It has a role as a metabolite. It is a disaccharide and a carbohydrate acid. It is functionally related to a cellobiose. It is a conjugate acid of a cellobionate.,"(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid"
+CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O,"The molecule is an oxysterol that is cholesterol substituted by hydroxy groups at positions 20 and 22 (the 20R,22R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, a 22-hydroxy steroid, a 3beta-sterol, a cholestanoid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.","(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptane-2,3-diol"
+C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,The molecule is a 3beta-sterol consisting of an ergostane skeleton with double bonds at positions 8(9) and 22. It is an ergostanoid and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane.,"(3S,5S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol"
+CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2,"The molecule is a member of azepanes.
+The molecule is marketed under the name Zactane. It is a phenazepine based opioid analgesic. It was invented in the 1950s and is related to other drugs such as proheptazine. Ethoheptazine is no longer marketed in the United States.",ethyl 1-methyl-4-phenylazepane-4-carboxylate
+C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3,"The molecule is a monocarboxylic acid.
+The molecule is a natural product found in Cyphanthera tasmanica, Anthocercis ilicifolia, and other organisms with data available.",8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
+CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O,"Cocculus appears as a poisonous berry, the dried fruit of Anamirta cocculus L. Contains several substances including about one percent picrotoxin. Pure picrotoxin occurs as shiny leaflets with an intensely bitter taste or as a microcrystalline powder. Very poisonous!. Used in medicine as a central nervous system stimulant and antidote for barbiturate poisoning. Not currently regarded as a useful therapeutic agent.","(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione"
+CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.Cl,"The molecule is the hydrochloride salt form of tirofiban, a non-peptide tyrosine derivative with anticoagulant property. Tirofiban antagonizes fibrinogen binding to the platelet cell surface receptor, glycoprotein (GP) IIb/IIIA complex, one of the two purinergic receptors activated by ADP. The antagonism prevents adenylyl cyclase activation, which mediated via GP IIb/IIIa receptor complex, and results in decreased levels of cAMP and thereby interferes with platelet membrane function and subsequent platelet-platelet interaction, release of platelet granule constituents and prolongation of bleeding time.
+The molecule is used in the treatment of ACUTE CORONARY SYNDROME.",(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
+CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2,"The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.",N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
+C=CS(=O)(=O)C=C,"The molecule is a clear colorless liquid. (NTP, 1992)
+The molecule is a sulfone compound having two S-vinyl substituents. It has a role as a cross-linking reagent.",1-ethenylsulfonylethene
+CCOC(=O)C1C(O1)(C)C2=CC=CC=C2,"The molecule is a clear, colorless to yellowish liquid with a strawberry-like odor. (NTP, 1992)
+The molecule is a carboxylic acid and an epoxide.",ethyl 3-methyl-3-phenyloxirane-2-carboxylate
+CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C)C,"The molecule is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a formyl group. It has a role as a bacterial metabolite. It is an enal and an apo carotenoid triterpenoid. It derives from a hydride of a 4,4'-diapolycopene.","(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal"
+CC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl,"The molecule is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and an acetate ester. It is functionally related to an indoxyl.",(5-bromo-4-chloro-1H-indol-3-yl) acetate
+C([C@@H]1[C@H]([C@@H]([C@H](C(N1)O)O)O)O)O,"The molecule is a hydroxypiperidine and an amino monosaccharide.
+The molecule is a natural product found in Streptomyces ficellus with data available.","(3R,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol"
+C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O.OS(=O)(=O)O,"The molecule is the sulfate salt form of sisomicin, a broad-spectrum aminoglycoside antibiotic isolated from Micromonospora inyoensis. Sisomicin is strucurally similar to gentamicin but has a unique unsaturated diamino sugar. Of the aminoglycoside antibiotics, sisomicin has the greatest activity against gram-positive bacteria.
+The molecule is closely related to gentamicin C1A, one of the components of the gentamicin complex (GENTAMICINS).","(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid"
+C1=CC=C(C=C1)/C=C\2/C(=O)C3=CC=CC=C3O2,The molecule is a simplest memebr of the class of aurones that is 1-benzofuran-3(2H)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the Z-isomer). It is a cyclic ketone and a member of aurones.,(2Z)-2-benzylidene-1-benzofuran-3-one
+CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C,"The molecule is a carboxylic ester obtained by formal condensation of 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and 2,3,5,6-tetrafluorobenzyl alcohol. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, a member of cyclopropanes, an organochlorine compound and an organofluorine compound. It is functionally related to a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
+The molecule is under investigation in clinical trial NCT02394522 (Spatial Repellent Products for Control of Vector Borne Diseases - Malaria - Zambia (SR-M-ZM)).
+The molecule is a natural product found in Streptomyces with data available.","(2,3,5,6-tetrafluorophenyl)methyl (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate"
+CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O.O.O.[Ca+2],"The molecule is a hydrate that is the trihydrate form of atorvastatin calcium. It has a role as an environmental contaminant and a xenobiotic. It is a hydrate and a statin (synthetic). It contains an atorvastatin calcium.
+The molecule is the calcium salt of atorvastatin, a synthetic lipid-lowering agent. Atorvastatin competitively inhibits hepatic hydroxymethyl-glutaryl coenzyme A (HMG-CoA) reductase, the enzyme which catalyzes the conversion of HMG-CoA to mevalonate, a key step in cholesterol synthesis. This agent increases the number of LDL receptors on hepatic cell surfaces, enhancing the uptake and catabolism of LDL and reducing LDL production and the number of LDL particles, and lowers plasma cholesterol and lipoprotein levels. Like other statins, atorvastatin may also display direct antineoplastic activity, possibly by inhibiting farnesylation and geranylgeranylation of proteins such as small GTP-binding proteins, which may result in the arrest of cells in the G1 phase of the cell cycle. This agent may also sensitize tumor cells to cyctostatic drugs, possibly through the mTOR-dependent inhibition of Akt phosphorylation.
+The molecule is used to reduce serum levels of LDL-CHOLESTEROL; APOLIPOPROTEIN B; and TRIGLYCERIDES. It is used to increase serum levels of HDL-CHOLESTEROL in the treatment of HYPERLIPIDEMIAS, and for the prevention of CARDIOVASCULAR DISEASES in patients with multiple risk factors.","calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;trihydrate"
+CC1=C(SC(=N1)C(=O)O)CCOP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O,"The molecule is an 1,3-thiazolemonocarboxylic acid that is ADP in which one of the diphosphate hydrogens has been replaced by a 2-(2-carboxy-4-methyl-1,3-thiazol-5-yl)ethyl group. It is functionally related to an ADP. It is a conjugate acid of an ADP-5-ethyl-4-methylthiazole-2-carboxylate(3-).","5-[2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl]-4-methyl-1,3-thiazole-2-carboxylic acid"
+CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/CO2,"The molecule is a C-nitro compound that is (3Z)-3-[(2E)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ylidene]tetrahydrofuran which is substituted by a 6-methoxy-3,5-dimethyl-4-oxo-4H-pyran-2-yl group at position 5. It is isolated from the soil bacterium, Streptomyces thioluteus and exhibits antitumor, antifungal, and insecticidal activities. It has a role as an antifungal agent, an antibacterial agent, an antineoplastic agent, an antiparasitic agent, a bacterial metabolite and an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor. It is a C-nitro compound, a member of oxolanes, a member of 4-pyranones, an olefinic compound and a ketene acetal. It is functionally related to a deoxyaureothin.
+The molecule is a natural product found in Streptomyces thioluteus and Streptomyces orinoci with data available.","2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one"
+C1CN(P(=O)(OC1)N(CCCl)CCCl)CCCl,"The molecule is a member of ifosfamides.
+Trofosfamide has been used in trials studying the treatment of Ependymomas, Medulloblastomas, Sarcoma, Soft Tissue, Supratentorial PNETs, and Recurrent Brain Tumors.
+The molecule is an orally bioavailable oxazaphosphorine prodrug with antineoplastic activity. Trofosfamide (TFF) is metabolized predominantly to the cyclophosphamide analogue ifosfamide (IFO), which is then metabolized by liver cytochrome P450s to the active isophosphoramide mustard (IPM). IPM alkylates DNA to form DNA-DNA cross-links, which may result in inhibition of DNA, RNA and protein synthesis, and ultimately lead to tumor cell apoptosis.","N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine"
+CCC1=C[C@H]2C[C@]3([C@@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,The molecule is an ammonium ion resulting from thr protonation of the tertiary amino group of catharanthine. It is a conjugate acid of a catharanthine.,"methyl (1R,15R,18R)-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate"
+CCCC1=CC(=O)NC(=S)N1,"The molecule is neutral or slightly acid to litmus. (NTP, 1992)
+The molecule is a pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. It has a role as an antithyroid drug, a carcinogenic agent, an antimetabolite, a hormone antagonist, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an antioxidant and an antidote to paracetamol poisoning. It is functionally related to a uracil.
+The molecule is used in the treatment of hyperthyroidism. (From Martindale, The Extra Pharmacopeoia, 30th ed, p534)
+The molecule is a Thyroid Hormone Synthesis Inhibitor. The mechanism of action of propylthiouracil is as a Thyroid Hormone Synthesis Inhibitor.
+The molecule is an antithyroid medication used in the therapy of hyperthyroidism and Graves disease. Propylthiouracil has been linked to serum aminotransferase elevations during therapy as well as to a clinically apparent, idiosyncratic liver injury that can be severe and even fatal.
+The molecule is a thiourea derivative with antithyroid property. Propylthiouracil (PTU) interferes with the oxidation of iodine possibly by interaction with peroxidase or a peroxidase-mediated complex reaction, thereby inhibiting synthesis of thyroid hormones tri-iodothyronine (T3) and thyroxine (T4). In addition, this agent inhibits the Type I 5'-deiodinase (D1), an enzyme involved in the peripheral conversion of thyroxine to tri-iodothyronine. This results in decreased plasma triodothyronine concentrations and decreased entrance of thyroxine into cells thereby reducing thyroid hormone activity.
+The molecule is only found in individuals that have used or taken this drug. It is a thiourea antithyroid agent. Propythiouracil inhibits the synthesis of thyroxine and inhibits the peripheral conversion of throxine to tri-iodothyronine. It is used in the treatment of hyperthyroidism. Propylthiouracil binds to thyroid peroxidase and thereby inhibits the conversion of iodide to iodine. Thyroid peroxidase normally converts iodide to iodine (via hydrogen peroxide as a cofactor) and also catalyzes the incorporation of the resulting iodide molecule onto both the 3 and/or 5 positions of the phenol rings of tyrosines found in thyroglobulin. Thyroglobulin is degraded to produce thyroxine (T4) and tri-iodothyronine (T3), which are the main hormones produced by the thyroid gland. Therefore propylthiouracil effectively inhibits the production of new thyroid hormones.
+The molecule is used in the treatment of hyperthyroidism. (From Martindale, The Extra Pharmacopeoia, 30th ed, p534)",6-propyl-2-sulfanylidene-1H-pyrimidin-4-one
+CC1=C(OC(=O)O1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)OC(=O)C(C)N)CSC5=NN=C(S5)C,"The molecule is the cephem double ester prodrug of cefcanel, a semisynthetic third-generation cephalosporin with antibacterial activity. Cefcanel daloxate is hydrolyzed in the intestinal lumen and in the gut wall by esterases to form the active metabolite cefcanel. Cefcanel binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.","(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 7-[[2-(2-aminopropanoyloxy)-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
+CCSC1=C(C(=NC=C1)CS(=O)C2=NC3=CC=CC=C3N2)C,"The molecule is a 4-ethylthio-3-methylpyridine analogue of omeprazole with no substituent on the benzimidazole ring, with selective and irreversible proton pump inhibitor activity. Once converted to its active sulfenamide form, disuprazole forms a stable disulfide bond with the sulfhydryl group of the hydrogen-potassium (H+/K+) ATPase found on the secretory surface of parietal cells, thereby inhibiting the final transport of hydrogen ions (via exchange with potassium ions) into the gastric lumen and suppressing gastric acid secretion.",2-[(4-ethylsulfanyl-3-methylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
+CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.Cl,"The molecule is the hydrochloride salt form of protriptyline, a tricyclic secondary amine with antidepressant property. Protriptyline hydrochloride blocks the re-uptake of norepinephrine and serotonin by nerve terminals, thereby increasing available norepinephrine and serotonin. Protriptyline does not block dopamine transport but may have an indirect dopamine-facilitating effect through interactions of increased peri-synaptic abundance of norepinephrine, particularly in the cerebral cortex, where adrenergic terminals exceed dopaminergic terminals. This results in elevation of mood and behavioral activity. In addition, this agent exhibits anticholinergic activity.","N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine;hydrochloride"
+CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,"4,4'-isopropylidenediphenol appears as white to light brown flakes or powder. Has a weak medicine odor. Sinks in water. (USCG, 1999)
+The molecule is a bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups. It has a role as a xenoestrogen, an environmental contaminant, a xenobiotic and an endocrine disruptor.
+The molecule is a diphenylmethane derivative with two hydroxyphenyl groups. Bisphenol A (BPA) is a colorless solid that is used in the synthesis of commercial plastics, including polycarbonates and epoxy resins, which are incorporated into a wide variety of consumer goods. Ingested BPA may exhibit estrogenic effects. Exposure to BPA may increase the risk of certain cancers.
+The molecule is an organic compound with two phenol functional groups. It is a difunctional building block of several important plastics and plastic additives. With an annual production of 2-3 million metric tonnes, it is an important monomer in the production of polycarbonate. It is a potential food contaminant arising from its use in reusable polycarbonate food containers such as water carboys, baby bottles and kitchen utensils.
+
+
+
+The molecule issued reports questioning its safety, and some retailers removed baby bottles and other children's products made from it from their shelves.",4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
+F[V](F)F,"The molecule is a fluoride of vanadium. Vanadium is a transition metal with the chemical symbol V and atomic number 23. The element usually combines with other elements such as oxygen, sodium, sulfur, or chloride, and occurs naturally in about 65 different minerals and in fossil fuel deposits. Vanadium is found in many organisms, and is used by some life forms as an active center of enzymes. (L837, L838)",trifluorovanadium
+C[C@@H]1C[C@H]2[C@@H]3C=C(C4=CC5=C(C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C,"The molecule is a steroid. It derives from a hydride of a pregnane.
+The molecule is under investigation in clinical trial NCT00804895 (Cluster Headache Cortivazol Injection (CHCI)).","[2-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxoethyl] acetate"
+[Zn](I)I,"The molecule is a iodide of zinc. It is used in x-rays and electron microscopy. Zinc is a metallic element with the atomic number 30. It is found in nature most often as the mineral sphalerite. Though excess zinc in harmful, in smaller amounts it is an essential element for life, as it is a cofactor for over 300 enzymes and is found in just as many transcription factors. (L48, L49, L69)",diiodozinc
+[Li+].[Li+].[O-]S(=O)(=O)[O-],The molecule is a metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1. It has a role as an antidepressant. It contains a lithium(1+).,dilithium;sulfate
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4)O,"The molecule is a steroid sulfate obtained by the formal condensation of sulfuric acid with the 17-hydroxy group of 17beta-estradiol. It has a role as a human urinary metabolite. It is a phenolic steroid, a 3-hydroxy steroid and a steroid sulfate. It is functionally related to a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 17-sulfate(1-).","[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate"
+[13CH2]([13C@H]([13C@H]([13C@@H]([13C@H]([13CH]=O)O)O)O)O)O,The molecule is a D-glucose in which the six carbon atoms have been replaced by the (13)C isotope. It has a role as a bacterial metabolite and a fungal metabolite. It is a D-glucose and a (13)C-modified compound.,"(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(1,2,3,4,5,6-13C6)hexanal"
+C1[C@H]([C@@H]1NCC2=NN=C(O2)N)C3=CC=C(C=C3)OCC4=CC=CC=C4,The molecule is under investigation in clinical trial NCT03867253 (Testing the Safety and Preliminary Efficacy of the New Drug ORY-2001 in Mild to Moderate Alzheimer's Disease).,"5-[[[(1R,2S)-2-(4-phenylmethoxyphenyl)cyclopropyl]amino]methyl]-1,3,4-oxadiazol-2-amine"
+CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31,"The molecule is a tricyclic antidepressant that widely used in the therapy of depression. Doxepin can cause mild and transient serum enzyme elevations but is a rare cause of clinically apparent acute cholestatic liver injury.
+The molecule is a dibenzoxepin derivative and tricyclic antidepressant (TCA) with antipruritic, antidepressive and anxiolytic activities. Doxepin blocks the reuptake of norepinephrine and serotonin (5-HT) into presynaptic terminals thereby prolonging the availability of the monoaminergic neurotransmitters within the synaptic cleft and enhancing their neurotransmission. Doxepin also has antagonistic effects on histamine H1, 5-HT2, alpha-1 adrenergic, and muscarinic receptors. The antipruritic effect of this agent is mediated through inhibition of histamine receptors.
+The molecule is not fully understood, but it appears to block reuptake of monoaminergic neurotransmitters into presynaptic terminals. It also possesses anticholinergic activity and modulates antagonism of histamine H(1)- and H(2)-receptors.","(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine"
+C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O,"The molecule is a monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of benzophenones. It is functionally related to a (S)-hydratropic acid.
+The molecule is a non-steroidal anti-inflammatory drug. It is available in the various countries in Europe, Asia and Latin America. It has analgesic, antipyretic and anti-inflammatory properties.",(2S)-2-(3-benzoylphenyl)propanoic acid
+C(C(=O)COP(=O)(O)O)O,"The molecule is a member of the class of glycerone phosphates that consists of glycerone bearing a single phospho substituent. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alpha-hydroxy ketone and a member of glycerone phosphates. It is functionally related to a dihydroxyacetone. It is a conjugate acid of a glycerone phosphate(2-).
+The molecule is an important intermediate in lipid biosynthesis and in glycolysis. Dihydroxyacetone phosphate has been investigated for the treatment of Lymphoma, Large-Cell, Diffuse.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Vigna radiata, Salmonella enterica, and other organisms with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+An important intermediate in lipid biosynthesis and in glycolysis.",(3-hydroxy-2-oxopropyl) dihydrogen phosphate
+CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C,"The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the antibiotic sulfamethazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.","N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide"
+CC(=CCC[C@@](C)(C=C)O)C,"The molecule is the (S)-enantiomer of linalool. It is an enantiomer of a (R)-linalool.
+The molecule is a natural product found in Juniperus drupacea, Eugenia uniflora, and other organisms with data available.","(3S)-3,7-dimethylocta-1,6-dien-3-ol"
+CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC,"The molecule is a benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is a carbamate ester, a L-valine derivative, a bridged compound, a carboxamide, a benzimidazole, a member of fluorenes, an organofluorine compound, a member of imidazoles, a N-acylpyrrolidine and an azaspiro compound.
+The molecule is a direct acting antiviral (DAA) medication used as part of combination therapy to treat chronic Hepatitis C, an infectious liver disease caused by infection with Hepatitis C Virus (HCV). HCV is a single-stranded RNA virus that is categorized into nine distinct genotypes, with genotype 1 being the most common in the United States, and affecting 72% of all chronic HCV patients. Treatment options for chronic Hepatitis C have advanced significantly since 2011, with the development of Direct Acting Antivirals (DAAs) such as ledipasvir. More specifically, ledipasvir is an inhibitor of the Hepatitis C Virus (HCV) Non-Structural Protein 5A (NS5A), which is required for viral RNA replication and assembly of HCV virions. Although its exact mechanism of action is unknown, it is postulated to prevent hyperphosphorylation of NS5A which is required for viral protein production. It is effective against genotypes 1a, 1b, 4a, and 5a and with a lesser activity against genotypes 2a and 3a of HCV. Ledipasvir and other direct acting antivirals are very potent options for the treatment of Hepatitis C, as they exhibit a high barrier to the development of resistance. This is an important advantage relative to HCV drugs that target other viral enzymes such as the protease, for which rapid development of resistance has proven to be an important cause of therapeutic failure.    In a joint recommendation published in 2016, the American Association for the Study of Liver Diseases (AASLD) and the Infectious Diseases Society of America (IDSA) recommend ledipasvir as a first line therapy option in combination with [sofosbuvir] for the treatment of HCV genotypes 1a, 1b, 4, 5, and 6. Treatment with ledipasvir is used with the intent to cure, or achieve a sustained virologic response (SVR), after 12 weeks of daily therapy. SVR and eradication of HCV infection is associated with significant long-term health benefits including reduced liver-related damage, improved quality of life, reduced incidence of Hepatocellular Carcinoma, and reduced all-cause mortality. Treatment with direct acting antivirals such as ledipasvir is associated with very minimal side effects, with the most common being headache and fatigue. Lack of significant side effects and short duration of therapy is a considerable advantage over older interferon- and ribavirin-based regimens, which were limited by infusion site reactions, reduced blood count, and neuropsychiatric effects.   Since 2014, ledipasvir has been available as a fixed dose combination product with [sofosbuvir] (tradename Harvoni) used for the treatment of chronic Hepatitis C. Approved in October 2014 by the FDA, Harvoni is indicated for the treatment of HCV genotypes 1, 4, 5, and 6 with or without [ribavirin] depending on the level of liver damage or cirrhosis. When combined together, ledipasvir and sofosbuvir as the combination product Harvoni has been shown to achieve a SVR between 93 and 99% after 12 weeks of treatment. Its use has also proven successful in the treatment of HCV in patients co-infected with HIV.","methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate"
+C1=NNC(=O)NC1=O,"The molecule is a 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. It has a role as an antimetabolite. It is a member of 1,2,4-triazines and a nucleobase analogue.","2H-1,2,4-triazine-3,5-dione"
+CC1=CC(=C(C(=C1)O)C)O,"The molecule is a xylene and a member of phenols.
+The molecule is a natural product found in Taxus wallichiana, Aspergillus nidulans, and other organisms with data available.","2,5-dimethylbenzene-1,3-diol"
+C[N+]1(CCC[C@H]1C2=CN=CC=C2)[O-],"The molecule is a nicotine N(1')-oxide resulting from the oxidation of the pyrrolidine nitrogen of (S)-nicotine; major species at pH 7.3. It is functionally related to a (S)-nicotine.
+The molecule is a natural product found in Nicotiana tabacum with data available.",3-[(2S)-1-methyl-1-oxidopyrrolidin-1-ium-2-yl]pyridine
+CC1=C(C=CC(=C1)C(=O)O)O,"The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methyl group at position 3. It has a role as a human blood serum metabolite. It is a member of toluenes and a monohydroxybenzoic acid.
+The molecule is a natural product found in Incarvillea delavayi with data available.",4-hydroxy-3-methylbenzoic acid
+CCCCCCCCCCCCCCCCCCCCCCCCCCO,"The molecule is a very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 26:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a hexacosane.
+The molecule is a natural product found in Ficus pandurata, Prosopis glandulosa, and other organisms with data available.",hexacosan-1-ol
+CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C,"The molecule is a member of coumarins. It has a role as a metabolite.
+The molecule is a natural product found in Haplophyllum cappadocicum, Haplophyllum dshungaricum, and other organisms with data available.","8,8-dimethylpyrano[2,3-f]chromen-2-one"
+CN(C)CCC1=CC=C(C=C1)O,"The molecule is a phenethylamine alkaloid. It has a role as a human metabolite and a mouse metabolite.
+The molecule is a natural product found in Cereus peruvianus, Mus musculus, and other organisms with data available.",4-[2-(dimethylamino)ethyl]phenol
+C[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N)N.[Cl-],"The molecule is the 10-methochloride salt of 3,6-diaminoacridine. Note that a mixture of this compound with 3,6-diaminoacridine (proflavine) is known as acriflavine or neutral acriflavine. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent, an intercalator and a histological dye. It contains a 3,6-diamino-10-methylacridinium.","10-methylacridin-10-ium-3,6-diamine;chloride"
+CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC,"The molecule is a benzoate ester.
+The molecule is a local anesthetic of the ester type that has a rapid onset of action and a longer duration of action than procaine hydrochloride.  This drug was removed from the US market in 1996.    Although no longer available in the United States, this medication was used in combination with procaine to aid in anesthesia during dental procedures.  Used in combination with procaine, it was the only dental local anesthetic available in cartridge form.
+The molecule is a para-aminobenzoic acid ester with local anesthetic activity. Propoxycaine binds to and inhibits voltage-gated sodium channels, thereby inhibiting the ionic flux required for the initiation and conduction of impulses. This results in a loss of sensation.
+A local anesthetic of the ester type that has a rapid onset of action and a longer duration of action than procaine hydrochloride. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1017)",2-(diethylamino)ethyl 4-amino-2-propoxybenzoate
+CCC(=O)NC1=C2C(=CSS2)N(C1=O)C,"The molecule is a dithiolopyrrolone antibiotic that is 4,5-dihydro[1,2]dithiolo[4,3-b]pyrrole in which the hydrogens at positions 4,5 and 6 have been replaced by methyl, oxo and propanoylamino groups, respectively. It is a moderate antimicrobial by-product of the thiolutin fermentation in various Streptomyces species. It has a role as a bacterial metabolite, an angiogenesis inhibitor, an antibacterial agent and an EC 2.7.7.6 (RNA polymerase) inhibitor. It is a dithiolopyrrolone antibiotic and a secondary carboxamide.
+The molecule is a natural product found in Saccharothrix algeriensis, Streptomyces kasugaensis, and other organisms with data available.","N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)propanamide"
+CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O.O.Cl,"The molecule is the hydrochloride salt form of apomorphine, a derivative of morphine and non-ergoline dopamine agonist with high selectivity for dopamine D2, D3, D4 and D5 receptors. Apomorphine hydrochloride acts by stimulating dopamine receptors in the nigrostriatal system, hypothalamus, limbic system, pituitary gland, and blood vessels. This enhances motor function, suppresses prolactin release, and causes vasodilation and behavioral effects. Apomorphine hydrochloride is used in the treatment of Parkinson's disease and erectile dysfunction. In addition, apomorphine hydrochloride acts on the chemoreceptor trigger zone and is used as a central emetic in the treatment of drug overdose.","(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride"
+[C@@H]([C@@H]([C@@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O,The molecule is the D-enantiomer of altraric acid. It is a conjugate acid of a D-altrarate(1-). It is an enantiomer of a L-altraric acid.,"(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid"
+C1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)NC1,"The molecule is an indole alkaloid whose structural skeleton is found in many naturally occurring and synthetic ergolines which are known to bind to neurotransmitter receptors, such as dopamine, noradrenaline and serotonin receptors and function as unselective agonists or antagonists at these receptors. It is an ergoline alkaloid, a diamine, an organic heterotetracyclic compound, an indole alkaloid fundamental parent and an indole alkaloid.","(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline"
+C([C@H](C(=O)[O-])[NH3+])O,"The molecule is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. It is an enantiomer of a L-serine zwitterion. It is a tautomer of a D-serine.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+The molecule is a natural product found in Homo sapiens with data available.",(2R)-2-azaniumyl-3-hydroxypropanoate
+C(=O)[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O,"The molecule is an iduronate that is the conjugate base of aldehydo-L-iduronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an aldehydo-L-iduronic acid.","(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate"
+[C@@H]([C@H]([C@@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O,The molecule is an idarate(2-) that is the conjugate base of D-idarate(1-). It is a conjugate base of a D-idarate(1-). It is an enantiomer of a L-idarate(2-).,"(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanedioate"
+C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)C4=C(NC=N4)C(=O)O)C(=O)O)C[N+]5=CC=C(C=C5)CCS(=O)(=O)[O-],"The molecule is a peptide.
+The molecule is a semisynthetic, broad-spectrum, third-generation cephalosporin with antibacterial activity. Cefpimizole binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.","2-[1-[[(6R,7R)-2-carboxy-7-[[(2R)-2-[(5-carboxy-1H-imidazole-4-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridin-1-ium-4-yl]ethanesulfonate"
+CN(C)C1=C(C(=CC=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl,"The molecule is a substituted benzoylphenylurea and an analogue of the pesticide diflubenzuron with potential antineoplastic activity. Upon administration, clanfenur binds to the colchicine-binding site on beta-tubulin and inhibits the polymerization of microtubules, thereby preventing tumor cell replication.",N-[(4-chlorophenyl)carbamoyl]-2-(dimethylamino)-6-fluorobenzamide
+CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC(=CC=C3)NS(=O)(=O)C)N)SC1)C(=O)O,The molecule is a semisynthetic cephalosporin with antibacterial activity. Cefsumide binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.,"(6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
+CC[C@@H]([C@@H](C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C,"The molecule is a potent bronchodilator that may be administered orally or by aerosol inhalation.
+A long-acting beta-2-adrenergic receptor agonist.","8-hydroxy-5-[(1R,2S)-1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one"
+CC1=NN(C(=C1)OC(=O)N(C)C)C2=CC=CC=C2,"The molecule is a crystalline solid. (NTP, 1992)
+The molecule is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795)","(5-methyl-2-phenylpyrazol-3-yl) N,N-dimethylcarbamate"
+C1[C@H]([C@H]([C@@H](C(O1)O)O)O)O,"The molecule is d-Arabinose in its pyranose form.
+The molecule is a natural product found in Psidium guajava with data available.","(3S,4R,5R)-oxane-2,3,4,5-tetrol"
+C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C,"The molecule is an artemisinin derivative that is the hemisuccinate ester of the lactol resulting from the reduction of the lactone carbonyl group of artemisinin. It is used, generally as the sodium salt, for the treatment of malaria. It has a role as an antimalarial, a ferroptosis inducer and an antineoplastic agent. It is an artemisinin derivative, a sesquiterpenoid, a dicarboxylic acid monoester, a cyclic acetal, a semisynthetic derivative and a hemisuccinate.
+The molecule is indicated for the initial treatment of severe malaria. The World Health Organization recommends artesunate as first line treatment for severe malaria. Artesunate was developed out of a need for a more hydrophilic derivative of [artemisinin].  Artesunate was granted FDA approval on 26 May 2020.
+The molecule is a natural product found in Artemisia apiacea, Acronychia pubescens, and Artemisia carvifolia with data available.
+The molecule is a mineral.","4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid"
+CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)C,"The molecule is a leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a leptomycin and a hydroxy polyunsaturated fatty acid. It is functionally related to a tetracosanoic acid.Leptomycin B is a natural product found in Streptomyces with data available.","(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid"
+C[C@H](CSC(=O)C(C)(C)C)C(=O)N(CC(=O)O)C1CCCC1,"The molecule is an angiotensin-converting enzyme (ACE) inhibitor with antihypertensive activity.  Upon hydrolysis, the free SH metabolite of pivopril competitively binds to and inhibits ACE, thereby blocking the conversion of angiotensin I to angiotensin II. This prevents the potent vasoconstrictive actions of angiotensin II and results in vasodilation. Pivopril also decreases angiotensin II-induced aldosterone secretion by the adrenal cortex, which leads to an increase in sodium excretion and subsequently increases water outflow.
+The molecule is a N-acyl-amino acid.","2-[cyclopentyl-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]amino]acetic acid"
+C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)N)O,"The molecule is a synthetic polypeptide analogue of somatostatin that resembles the native hormone in its ability to suppress levels and activity of growth hormone, insulin, glucagon and many other gastrointestinal peptides. Because its half-life is longer than somatostatin, lanreotide can be used clinically to treat neuroendocrine tumors that secrete excessive amounts of growth hormone (acromegaly) or other active hormones or neuropeptides. Lanreotide has many side effects including suppression of gall bladder contractility and bile production, and maintenance therapy may cause cholelithiasis and pancreatitis as well accompanying liver injury.","(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide"
+CC(C)C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)O[C@H](O2)C6CCCCC6,"The molecule is an organic molecular entity.
+The molecule is a glucocorticoid used to treat obstructive airway diseases. It is marketed under the brand name Alvesco.","[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate"
+CC(=O)O.C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,"The molecule is the acetate salt form of icatibant, an antagonist of the human bradykinin B2 receptor (B2R), that can be used for the treatment of hereditary angioedema (HAE). Upon administration, icatibant targets and binds to B2R, thereby preventing bradykinin from binding to the B2R. This may prevent bradykinin/B2R-mediated vasodilation, the resulting increase in vascular permeability, and the swelling, inflammation, and pain associated with HAE. This may also prevent or improve pulmonary edema not associated with HAE and improve the associated decrease in blood oxygen levels.","(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;acetic acid"
+C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C,"The molecule is a cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats. It has a role as an antinematodal drug. It is a semisynthetic derivative and a cyclooctadepsipeptide.
+The molecule is an anthelmintic drug that is effective against a number of gastrointestinal nematodes, is licensed for use in cats and belongs to the class of drugs known as the octadepsipeptides, a relatively new class of anthelmintic.","(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone"
+CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C1=CC=CC=C1)NC,"The molecule is an analogue of the naturally occurring tripeptide hemiasterlin, with potential antimitotic and antineoplastic activities. Taltobulin binds tubulin in a similar manner as colchicine and inhibits tubulin polymerization. This results in the disruption of the cytoskeleton, ultimately leading to cell cycle arrest in G2/M phase, blockage of cell division and apoptosis.","(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid"
+CC(C)(C)C(=O)[O-],The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is a conjugate base of a pivalic acid.,"2,2-dimethylpropanoate"
+COC1=CC(=CC(=C1OC)OC)CCC(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of 3,4,5-trimethoxydihydrocinnamic acid, formed by proton loss from the carboxy group. It is functionally related to a propionate. It is a conjugate base of a 3,4,5-trimethoxydihydrocinnamic acid.","3-(3,4,5-trimethoxyphenyl)propanoate"
+CC(C)(C)C1=CC=CC=C1O,"The molecule is an alkylbenzene.
+The molecule is a natural product found in Aegle marmelos with data available.
+The molecule is also a weak inhibitors on expression under control of the progesterone receptor (PR) and an estrogen-related receptor (ERR)gamma inverse agonists.",2-tert-butylphenol
+CC1=CC(=O)CC([C@@]1(/C=C/C(=C/C(=O)[O-])/C)O)(C)C,The molecule is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid. It is a conjugate base of a (R)-2-trans-abscisic acid. It is an enantiomer of a (S)-2-trans-abscisate.,"(2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate"
+C1=C(C=C(C=C1Cl)Cl)C(=O)[O-],"The molecule is a chlorobenzoate obtained by deprotonation of the carboxy group of 3,5-dichlorobenzoic acid. The major species at pH 7.3. It is a conjugate base of a 3,5-dichlorobenzoic acid.","3,5-dichlorobenzoate"
+CC1CCC(=C(C)C)CC2=C1CCC2C,"The molecule is a sesquiterpene.
+The molecule is a natural product found in Origanum syriacum, Teucrium cyprium, and other organisms with data available.","1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene"
+COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O,"The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of ferulic acid with one of the hydroxy groups of tartaric acid. It is an aromatic ether, a cinnamate ester, a dicarboxylic acid, a member of phenols and a tetraric acid derivative. It is functionally related to a 2,3-dihydroxybutanedioic acid.
+The molecule is a natural product found in Vitis vinifera with data available.",2-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butanedioic acid
+CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C,"The molecule is a member of psoralens.
+The molecule is a natural product found in Campylotropis hirtella, Saposhnikovia divaricata, and other organisms with data available.","9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one"
+CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C2(C)C)C,"The molecule is a monoterpenoid and an acetate ester. It is functionally related to a (+)-borneol.
+The molecule is a natural product found in Artemisia santolinifolia, Artemisia gmelinii, and other organisms with data available.","[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate"
+C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O,"The molecule is the dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas. It has a role as a diagnostic agent, an indicator and a reagent.
+The molecule is a dipeptide that is used in the bentiromide test, which is a screening test for evaluating pancreatic exocrine function and monitoring the adequacy of supplemental pancreatic therapy. It is typically administered orally. Cases of headache and gastrointestinal disturbances have been reported with the use of bentiromide. Bentiromide is currently not available in the U.S. or Canada.",4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
+CP(=O)(F)F,The molecule is a precursor to the chemical weapons sarin and soman and is expected to react similarly to both of those compounds. See the chemical datasheets for sarin and soman for more information.,difluorophosphorylmethane
+C1[C@H](C[NH2+][C@@H]1C(=O)[O-])O,The molecule is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a trans-4-hydroxy-L-proline.,"(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate"
+C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O,The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group cis-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a cis-4-hydroxy-L-proline.,"(2S,4S)-4-hydroxypyrrolidin-1-ium-2-carboxylate"
+CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N,"The molecule is a dipeptide formed from L-leucine and L-tryptophan residues. It has a role as a metabolite. It is functionally related to a L-leucine and a L-tryptophan.
+The molecule is a natural product found in Trypanosoma brucei and Aeromonas veronii with data available.",(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
+CC(C)NC(=O)CC[C@@H](C(=O)[O-])[NH3+],The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-isopropyl-L-glutamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine.,(2S)-2-azaniumyl-5-oxo-5-(propan-2-ylamino)pentanoate
+C[C@@H]([C@H](C(=O)[O-])[NH3+])O,"The molecule is a D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-threonine.
+The molecule is a natural product found in Saccharomyces cerevisiae with data available.","(2R,3S)-2-azaniumyl-3-hydroxybutanoate"
+CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N,"The molecule is a dipeptide formed from L-valine and L-tyrosine residues. It has a role as a metabolite. It is functionally related to a L-valine and a L-tyrosine.
+The molecule is a natural product found in Trypanosoma brucei with data available.",(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
+C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N,The molecule is a dipeptide composed of L-glutamic acid and L-lysine joined by a peptide linkage. It has a role as a metabolite. It is functionally related to a L-glutamic acid and a L-lysine.,(2S)-6-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
+C(C(CC(=O)[O-])O)C(=O)[O-],The molecule is a dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of 3-hydroxyglutaric acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxyglutaric acid.,3-hydroxypentanedioate
+C1=CC=C2C(=C1)N=CC=N2,"The molecule is a naphthyridine in which the nitrogens are at positions 1 and 4. It is a mancude organic heterobicyclic parent, an ortho-fused heteroarene and a naphthyridine.",quinoxaline
+CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)[NH3+])C(=O)[O-])C,The molecule is zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3. It is a conjugate acid of a 6-aminopenicillanate. It is a tautomer of a 6-aminopenicillanic acid.,"(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate"
+CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)[NH3+])SC1)C(=O)[O-],"The molecule is zwitterionic form of 7beta-aminocephalosporanic acid. It is a tautomer of a 7beta-aminocephalosporanic acid.
+The molecule is a natural product found in Apis cerana with data available.","(6R,7R)-3-(acetyloxymethyl)-7-azaniumyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate"
+C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O,"The molecule is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleoside monophosphate, a pyrimidine ribonucleotide and a ribonucleoside 5'-monophosphate. It is a conjugate base of a cytidine 5'-monophosphate.","[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate"
+C1=CC(=C(C=C1[N+](=O)[O-])C(=O)[O-])N,The molecule is an anthranilate obtained by removal of a proton from the carboxylic acid group of 5-nitroanthranilic acid. It is a conjugate base of a 5-nitroanthranilic acid.,2-amino-5-nitrobenzoate
+CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O,"The molecule is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to an Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of a Man-beta1-6-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-).","[(2S,3S)-2-(2,3-dihydroxytetracosanoylamino)-3,4-dihydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)COS(=O)(=O)O)COS(=O)(=O)O)O)O)O)O)O,"The molecule is a linear trisaccharide derivative that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.","[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(sulfooxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate"
+CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC)O)C,"The molecule is a chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and an aromatic ether.
+The molecule is a natural product found in Erythrina abyssinica with data available.","(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is functionally related to an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenethioate"
+CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCC,"The molecule is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphoserine.","(2S)-2-azaniumyl-3-[[(2R)-2,3-di(dodecanoyloxy)propoxy]-oxidophosphoryl]oxypropanoate"
+CCCC/C=[N+](/CCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)\[O-],"The molecule is a N-oxide isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a N-oxide and a primary amino compound.",N-[4-[[4-[5-[[4-[5-aminopentyl(hydroxy)amino]-4-oxobutanoyl]amino]pentyl-hydroxyamino]-4-oxobutanoyl]amino]butyl]pentan-1-imine oxide
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O)O)O,"The molecule is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).","[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5R,6S)-5-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-hydroxyphosphoryl] hydrogen phosphate"
+C[C@H]([C@@H](CCCCCCCCCCCC/C=C/C(CCCCCCCC1C2=CC(=C(C=C2CCN1)O)O)OC)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)N,"The molecule is a glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has a role as a metabolite and an antifungal agent. It is a glycosphingolipid, a dihydroxyquinoline and an ether. It is functionally related to a beta-D-galactose.","(2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-25-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-18-methoxypentacos-16-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
+C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N,"The molecule is a ten-membered synthetic oligopeptide consisting of D-Arg, Arg, Pro, Hyp, Gly, Thi, Ser, D-Tic, Oic, and Arg residues joined in sequrence. A bradykinin receptor antagonist used as its acetate salt for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a peptidomimetic, a beta-adrenergic antagonist and a bradykinin receptor antagonist.","(2S,3aS,7aS)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(3R)-2-[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide"
+CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)OC)O,The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. It is a conjugate base of a malonyl-CoA methyl ester.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[3-hydroxy-4-[[3-[2-(3-methoxy-3-oxopropanoyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O,The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It is functionally related to a 15-methylhexadecasphing-4-enine.,"[(E,2S,3R)-3-hydroxy-2-(2-hydroxytricosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate"
+CCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O,The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It is functionally related to a 15-methylhexadecasphing-4-enine.,"[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate"
+CC(=CCC1=C2C(=C(C(=C1OC)O)O)OC3=CC=CC(=C3C2=O)O)C,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4 and 8, a methoxy group at position 2 and a prenyl group at position 1. Isolated from Cratoxylum celebicum and the roots of Cratoxylum cochinchinense, it exhibits cytotoxic and antimalarial activities. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of xanthones, a polyphenol and an aromatic ether.
+The molecule is a natural product found in Cratoxylum cochinchinense with data available.","3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one"
+CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopalmitic acid It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an isopalmitoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 14-methylpentadecanethioate"
+C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)[C@@H]([C@@H](CO)O)O)O)O,"The molecule is a linear trisaccharide consisting of alpha-KDN, beta-D-galactose and D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope.","(2S,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+CC(C)CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isotridecanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a methyl-branched fatty acyl-CoA(4-). It is a conjugate base of an isotridecanoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(11-methyldodecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CC(C)CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isoheptadecanoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a methyl-branched fatty acyl-CoA(4-). It is a conjugate base of an isoheptadecanoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(15-methylhexadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CCCCCCCCCC/C=C\[C@@H](CC[C@H]([C@@H](CO)N)O)O,"The molecule is a sphingoid that is octadec-7-ene substituted by an amino group at position 2 and hydroxy groups at positions 1, 3 and 6 (the 2R,3R,6R,7Z stereoisomer). It is isolated from the marine sponge Haliclona. It has a role as a metabolite. It is a sphingoid and an amino alcohol.","(Z,2R,3R,6R)-2-aminooctadec-7-ene-1,3,6-triol"
+C/C=C(\C)/C(=O)O[C@H]1C/C(=C/[C@]2(C=C([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OC)/C,"The molecule is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cyclic ether, an enoate ester and a germacranolide. It is functionally related to a tiglic acid.","[(1S,2S,6R,7S,9E,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate"
+CC#CC#CC#C[C@H]1[C@@H](O1)CO,"The molecule is an epoxide substituted at position 2 by a hydroxymethyl group and at position 3 by a hepta-1,3,5-triyn-1-yl group (the 2S,3S)-diastereomer. It is isolated from Trametes pubescens and exhibits antifungal properties. It has a role as a metabolite and an antifungal agent. It is an epoxide and a primary alcohol.","[(2S,3S)-3-hepta-1,3,5-triynyloxiran-2-yl]methanol"
+C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,"The molecule is a steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has a role as a metabolite and an antiviral agent. It is a steroid saponin, a disaccharide derivative, a cyclic hemiketal, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid.","(1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one"
+CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/C/C(=C\C(=O)N1CC(CC1=O)O)/OC)OC,"The molecule is a N-acylpyrrolidine. It has a role as a metabolite.
+The molecule is a natural product found in Lyngbya majuscula with data available.","(E,7S)-N-[(E,2E)-2-(chloromethylidene)-6-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methoxy-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide"
+CC(C)(/C=C\C1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O,"The molecule is a monomethoxyflavanone that is (2S)-flavanone substituted by a methoxy group at position 5, hydroxy groups at positions 7 and 4' and a 3-hydroxy-3-methylbut-1-en-1-yl group at position 8. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a metabolite and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a tertiary alcohol and a member of 4'-hydroxyflavanones. It is functionally related to a (2S)-flavanone.","(2S)-7-hydroxy-8-[(Z)-3-hydroxy-3-methylbut-1-enyl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one"
+CCCCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)[C@@H](C)CC)O,"The molecule is a hydroxycoumarin. It has a role as a metabolite.
+The molecule is a natural product found in Mammea americana with data available.","5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-pentylchromen-2-one"
+C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,The molecule is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It has a role as an epitope.,"(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol"
+CC(=O)CCC(CO)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O,"The molecule is an organic anion that is the conjugate base of versicolorone, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versicolorone tricyclic form.","3,6,8-trihydroxy-2-(1-hydroxy-5-oxohexan-2-yl)-9,10-dioxoanthracen-1-olate"
+CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)NC(=O)C)CO)O)O,"The molecule is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.","(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+CC(=C)[C@H]1C[C@@H](C(C1)(C)C)C2=C(C3=C(C=C2O)OC4=C(C3=O)C=CC(=C4OC)O)O,"The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a 2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl group at position 2, hydroxy groups at positions 1, 3 and 6 and a methoxy group at position 5. It is isolated from the callus of Hypericum perforatum and exhibits antioxidant and antimicrobial activities. It has a role as a radical scavenger, an antimicrobial agent and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
+The molecule is a natural product found in Hypericum patulum with data available.","2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,6-trihydroxy-5-methoxyxanthen-9-one"
+CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O,The molecule is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope.,"(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O,The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-). It is functionally related to a N-docosanoylsphinganine.,"[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate"
+COC1=C(C=CC(=C1)C=CC(=O)O)O,"The molecule is a hydroxycinnamic acid.
+The molecule is a natural product found in Chaerophyllum hirsutum, Astragalus onobrychis, and other organisms with data available.",3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
+C1=CC(=CC=C1C2=CC=C(C=C2)O)O,The molecule is a member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'. It derives from a hydride of a biphenyl.,4-(4-hydroxyphenyl)phenol
+C[C@@]1(CCC[C@]2(C1)CN(C(=O)O2)C3=NC=C(N=C3)C(C)(C)O)CN4C=NC5=C4C=C(C=C5)C#N,The molecule is under investigation in clinical trial NCT03372603 (A Study to Assess the Effectiveness and Side Effects of GSK2798745 in Participants With Chronic Cough).,"3-[[(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile"
+CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](C3CCC2CC3)C(=O)O,"The molecule is a non-thiol angiotensin-converting enzyme (ACE) inhibitor with antihypertensive activity. As a prodrug, zabicipril is rapidly converted in vivo by de-esterification into its active form zabiciprilat. Zabiciprilat competitively binds to and inhibits ACE, thereby blocking the conversion of angiotensin I to angiotensin II. This prevents the potent vasoconstrictive actions of angiotensin II and results in vasodilation. Zabiciprilat also decreases angiotensin II-induced aldosterone secretion by the adrenal cortex, which leads to an increase in sodium excretion and subsequently increases water outflow.",(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
+C1CN(CCC1CC#N)C2=NC3=C(C(=O)NN=C3)C(=N2)NC4=CC=C(C=C4)N5CCC(CC5)O,The molecule is under investigation in clinical trial NCT02550678 (A Study of the Efficacy and Safety of ASN-002 in Adult Patients With Low-risk Nodular Basal Cell Carcinoma).,"2-[1-[4-[4-(4-hydroxypiperidin-1-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile"
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)CO)O)O)O,The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It is functionally related to a lyciumoside IV.,"3-[[(2R,3S,4S,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid"
+C1=C(C=C(C2=C1C(=O)C3=CC4=C([C@@H]([C@H](O4)O)CCO)C(=C3C2=O)O)O)O,"The molecule is an optically active form of versiconal hemiacetal having 2S,3S-configuration. It is a conjugate acid of a (2S-3S)-versiconal hemiacetal(1-).","(2S,3S)-2,4,6,8-tetrahydroxy-3-(2-hydroxyethyl)-2,3-dihydronaphtho[2,3-f][1]benzofuran-5,10-dione"
+C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N,The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate. It is a conjugate base of a 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate.,"[(2R,3S,4R,5S)-5-(4-aminophenyl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate"
+CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O,"The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).","[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate"
+CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OC[C@H](CO)O,"The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).","[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O,"The molecule is a branched amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is an oligosaccharide, an amino tetrasaccharide and a galactosamine oligosaccharide.","N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)CO)O)O,"The molecule is a branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man group. It is a member of carbohydrates and carbohydrate derivatives, an amino octasaccharide and a glucosamine oligosaccharide.","N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O,The molecule is a glycosylgalactose consisting of a beta-D-galactofuranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. It is functionally related to a beta-D-galactofuranose and a D-galactopyranose.,"(3R,4S,5S,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)O)O)O,The molecule is an amino disaccharide consisting of and alpha-L-fucose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It is functionally related to an alpha-L-fucose and a N-acetyl-D-glucosamine.,"N-[(3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide"
+C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)O)C(=C)C(=O)O2,"The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It is functionally related to an isovaleric acid.","[(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate"
+C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@]7(C(=O)CC=CC7=C[C@H]5O)C)O)C,"The molecule is a natural product found in Alkekengi officinarum var. franchetii, Physalis lagascae, and other organisms with data available.","(1S,2R,3R,5R,6S,7R,14R,15S,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone"
+C(CCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCC(=O)O,The molecule is an omega-hydroxy fatty acid that is hentriacontanoic acid (a C31 acid) substituted by a hydroxy group at position 31.,31-hydroxyhentriacontanoic acid
+CCC=CCC=CCC=CCC=CCCC(=O)O,"The molecule is a long-chain fatty acid.
+The molecule is a natural product found in Ulva fasciata, Ulva linza, and Ulva lactuca with data available.","hexadeca-4,7,10,13-tetraenoic acid"
+C([C@@H](C(=O)[O-])[NH3+])S(=O)(=O)[O-],The molecule is a L-alpha-amino acid anion that is the conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-cysteic acid.,(2R)-2-azaniumyl-3-sulfonatopropanoate
+CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl,"The molecule is a member of salicylamides.
+The molecule is the hydrochloride form of labetalol, a third generation selective alpha-1-adrenergic antagonist and non-selective beta-adrenergic antagonist with vasodilatory and antihypertensive properties. Labetalol competitively binds to alpha-1-adrenergic receptors in vascular smooth muscle, thereby inhibiting the adrenergic stimulation of endothelial cell function and vasoconstriction in peripheral blood vessels. This agent also binds to beta-receptors in the bronchial and vascular smooth muscle, resulting in a decrease in adrenergic stimulation. The result is a decrease in resting and exercise heart rates, cardiac output, and in both systolic and diastolic blood pressure, thereby resulting in vasodilation, and negative chronotropic and inotropic cardiac effects.
+The molecule is a non-cardioselective blocker of BETA-ADRENERGIC RECEPTORS and ALPHA-1 ADRENERGIC RECEPTORS.",2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride
+CC/C=C\C/C=C\C/C=C\CCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O,"The molecule is an O-acylcarnitine having (9Z,12Z,15Z)-3-hydroxyoctadecatrienoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It is functionally related to a carnitine.","3-[(9Z,12Z,15Z)-3-hydroxyoctadeca-9,12,15-trienoyl]oxy-4-(trimethylazaniumyl)butanoate"
+C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O,"The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-threonine, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It is functionally related to a L-alanine, a L-leucine, a L-threonine and a L-glutamine.","(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid"
+C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](C)N)O,"The molecule is a tetrapeptide composed of L-alanine, L-threonine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It is functionally related to a L-alanine, a L-threonine and a L-proline.
+The molecule is a natural product found in Trypanosoma brucei with data available.","(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid"
+CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,The molecule is an O-acylcarnitine having behenoyl (docosanoyl) as the acyl substituent. It has a role as a metabolite. It is functionally related to a carnitine.,3-docosanoyloxy-4-(trimethylazaniumyl)butanoate
+C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3],"The molecule is a gadolinium coordination entity consisting of DOTA in which the four amino groups are bound to a central gadolinium atom. It is used (as its meglumine salt) in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is a conjugate acid of a gadoterate.",unknown
+C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)O)N,"The molecule is a tetrapeptide composed of L-aspartic acid, L-phenylalanine, L-aspartic acid and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It is functionally related to a L-aspartic acid, a L-phenylalanine and a L-glutamine.
+The molecule is a natural product found in Trypanosoma brucei with data available.",(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
+C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)N,"The molecule is a tetrapeptide composed of L-alanine, L-leucine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It is functionally related to a L-alanine, a L-leucine and a L-proline.",(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
+C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)N,"The molecule is a pentapeptide composed of two L-glutamic acid units, L-glutamine and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It is functionally related to a L-glutamic acid and a L-tryptophan.","(4S)-4-amino-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid"
+C[C@H](C1=CC=CC=C1)N2C=NC=C2C(=O)OC3(CC3)C(=O)OC,The molecule is under investigation in clinical trial NCT02800590 (Study to Investigate the Safety and Efficacy of 3 Dosing Regimens of ABP-700 for Procedural Sedation in Adult Participants Undergoing Colonoscopy).,(1-methoxycarbonylcyclopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
+CC/C=C\C[C@@H](C/C=C/1\[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O,"The molecule is a member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators and potent anti-leukemic agent. It has a role as an antineoplastic agent and a human xenobiotic metabolite. It is a prostaglandins J and a homoallylic alcohol. It is functionally related to a prostaglandin J3. It is a conjugate acid of a Delta(12)-prostaglandin J3(1-).","(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid"
+C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)O,The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (4R)-4-hydroxypentanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematodes Caenorhabditis elegans and Pristionchus pacificus. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It is functionally related to a (4R)-4-hydroxypentanoic acid. It is a conjugate acid of an ascr#9(1-).,"(4R)-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid"
+C[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-],"The molecule is used as an adjunct in the treatment of gastric and duodenal ulcer, and to relieve visceral spasms. The drug has also been used in the form of eye drops for mydriatic effect.","2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl-trimethylazanium;iodide"
+C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@]11CC[C@@](O1)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,"The molecule is a steroid saponin obtained from grain and leaves of oats (Avena sativa) that is nuatigenin in which the hydroxy group at position 26 is converted to its beta-D-glucoside and in which the hydroxy group at position 3 is converted into its methyl alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside derivative. It has a role as a metabolite. It is a hexacyclic triterpenoid, a tetrasaccharide derivative, a spiroketal, a steroid saponin and a beta-D-glucoside. It is functionally related to a nuatigenin and an avenacoside A.
+The molecule is a natural product found in Avena sativa with data available.","(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"
+CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)]n-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-Man-(1->3)-alpha-D-GlcNAc-ditrans,octacis-undecaprenol.","[(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate"
+CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)O)C(=O)O,"The molecule is a mycolic acid produced by Mycobacterium tuberculosis, the structure of which is tetracosanoic acid substituted at the alpha-carbon by a C55 chain which incorporates a hydroxy group at C-1, a cyclopropyl ring fused onto the C-16-C-17 bond, an oxo group at C-35 and a methyl group at C-36. It has a role as an antigen.",2-[1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl]tetracosanoic acid
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C)NC(=O)C)CO)O)O)O)O)O,"The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.","[(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate"
+CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.CC1=NC(=C(N(C1=[OH+])O)CC2=CNC3=C(C=CC=C23)/C=C/C(=C)C)OC.[Fe],"The molecule is an iron(III) hydroxamate that is astechrome in which the 3-methylbut-2-en-1-yl groups have been oxidised to 3-methylbuta-1,3-dien-1-yl groups. First isolated from Aspergillus fumigatus. It has a role as a metabolite. It is an iron(III) hydroxamate, a member of indoles and a member of pyrazines. It is functionally related to an astechrome.",unknown
+CCCCCCCC/C=C\CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z)-3-oxotetracos-15-enethioate"
+CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.","[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-), a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate"
+CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,"The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.","[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(23Z,26Z,29Z,32Z,35Z)-3-oxooctatriaconta-23,26,29,32,35-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O,The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It is functionally related to a 15-methylhexadecaphytosphingosine.,"N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]tetracosanamide"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a very long-chain fatty acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a very long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is functionally related to an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenethioate"
+CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O,The molecule is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base.,"N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tetracosanamide"
+CCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z)-pentadecenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z)-pentadecenoyl-CoA.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(Z)-pentadec-9-enoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosa-8,11,14,17,20,23-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[S-]S[S-],"The molecule is a mineral with formula of Na7Ca(Al6Si6O24)(S6+O4)(S3)1-·H2O or Na7Ca(Al6Si6O24)(SO4)(S3)1-·H2O. The corresponding IMA (International Mineralogical Association) number is IMA2020-H, IMA2021 s.p.. The IMA symbol is Lzr.",
+C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)[O-])NC(=O)CN.[Cu+2],"The molecule is a tripeptide consisting of glycine, histidine, and lysine which readily forms a complex with copper ions. Prezatide is used in cosmetic products for the skin and hair. It is known to aid wound healing and its potential applications in chronic obstructive pulmonary disease and metastatic colon cancer are currently being investigated.",copper;(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoate
+CC(CO)O.O.[OH-].[OH-].[OH-].[OH-].[OH-].[Al+3].[Al+3].[Cl-],The molecule is a complex consisting of Aluminum Chorohydrate and propylene glycol (PG). It is an antiperspirant active ingredient found in antiperspirant drug products for over-the-counter human use.,"dialuminum;propane-1,2-diol;chloride;pentahydroxide;hydrate"
+C1CC[C@H]2[C@H](C1)NCCN[C@H]3CCCC[C@@H]3NCC4=CC=CC(=N4)CN2.[Cl-].[Cl-].[Mn+2],"The molecule is a highly-selective small molecule mimetic of superoxide dismutase (SOD) being investigated for the reduction of radiation-induced severe oral mucositis. This drug has potential application for radiation-induced esophagitis and oral mucositis, in addition to being currently tested against COVID-19.
+The molecule is a mimetic of the enzyme superoxide dismutase (SOD) that may potentially be used to reduce oral mucositis and esophagitis associated with radiation therapy and chemoradiotherapy. Upon administration, avasopasem manganese may mimic native SODs and catalyze the formation of molecular oxygen and hydrogen peroxide from the burst of superoxide anion present in the irradiated tissues upon radiation and/or induced by chemotherapy. This may decrease the damage of radiation and/or chemotherapy to normal tissues.","manganese(2+);(4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;dichloride"
+C1[C@H]2CC3(CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4)C5=CC=C(C=C5)Cl,"The molecule is an orally available, aryladamantane compound and selective inhibitor of sphingosine kinase-2 (SK2) with potential antineoplastic activity. Upon administration, opaganib competitively binds to and inhibits SK2, thereby preventing the phosphorylation of the pro-apoptotic amino alcohol sphingosine to sphingosine 1-phosphate (S1P), the lipid mediator that is pro-survival and critical for immunomodulation. This may eventually lead to the induction of apoptosis and may result in an inhibition of cell proliferation in cancer cells overexpressing SK2. SK2 and its isoenzyme SK1 are overexpressed in numerous cancer cell types.",(7S)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenethioate"
+CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC,"The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate.",[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-tetradecanoyloxypropyl] phosphate
+CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)[NH+](C)C)O,"The molecule is an anthracycline cation that is the conjugate acid of aclacinomycin Y, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin Y and an aclacinomycin Y zwitterion.","[(2S,3S,4S,6R)-6-[[(1S,3R,4R)-3-ethyl-3,10,12-trihydroxy-4-methoxycarbonyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2-methyloxan-4-yl]-dimethylazanium"
+CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC,The molecule is a phosphatidylcholine 24:0 where the acyl groups at position 1 and 2 are palmitoyl and capryloyl respectively. It is a phosphatidylcholine 24:0 and an octanoate ester. It is functionally related to a hexadecanoic acid.,[(2R)-3-hexadecanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)C)O,"The molecule is a member of indoles.
+The molecule is a 2-methyl derivative of pindolol. It is a beta blocker.",1-[(2-methyl-1H-indol-4-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
+C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N,"The molecule is a tripeptide composed of L-phenylalanine, L-alanine, and glycine joined by peptide linkages. It has a role as a metabolite. It is functionally related to a L-phenylalanine, a L-alanine and a glycine.",2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
+CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC,"The molecule is a 1,2-diglyceride with linolenoyl and oleoyl as the two acyl groups. It is functionally related to an oleic acid and an alpha-linolenic acid.","[1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate"
+CC/C=C\C/C=C\C[C@@H](/C=C/CCCCCCC(=O)[O-])OO,"The molecule is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid. It is a conjugate base of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoic acid.","(8E,10S,12Z,15Z)-10-hydroperoxyoctadeca-8,12,15-trienoate"
+CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)O,"The molecule is a first-generation cephalosporin antibiotic having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and [(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido side-groups located at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a member of thiadiazoles, a carboxylic acid and a member of 4-pyridones.
+The molecule is a semisynthetic first-generation cephalosporin with antibacterial activity. Cefazedone binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.","(6R,7R)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
+C1C2=C(C=CC(=C2)N)N=C3N1C(=O)C4=CC=CC=C43,"Daniquidone has been used in trials studying the treatment of Neoplasms.
+The molecule is a water-insoluble heterocyclic amide with potential antineoplastic activity. Daniquidone inhibits topoisomerases I and II, thereby inhibiting DNA replication and repair, and RNA and protein synthesis. The acetylated form of daniquidone is highly toxic and is capable of inducing unscheduled DNA synthesis; rapid acetylators are more likely to experience toxicity with this agent.","8-amino-10H-isoindolo[1,2-b]quinazolin-12-one"
+CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)[O-],"The molecule is a monocarboxylic acid anion that is the conjugate base of bumadizone, obtained by deprotonation of the carboxy group. It is a conjugate base of a bumadizone.",2-[anilino(phenyl)carbamoyl]hexanoate
+C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O,The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp.,"(2S,4S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxypyrrolidin-1-ium-2-carboxylate"
+CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+],"The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-oleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 18:1 and an oleoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is functionally related to an oleic acid. It is a tautomer of a 2-oleoyl-sn-glycero-3-phosphoethanolamine.",2-azaniumylethyl [(2R)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
+C1=CC(=CC(=C1)C(F)(F)F)/C=C/C(=O)O,"The molecule is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It is functionally related to a trans-cinnamic acid.",(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
+C(CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],"The molecule is the sodium salt form of aprosulate, a synthetic sulfated bis(lactobionic acid amide) derivative and heparin analogue with anticoagulant activity. Aprosulate is made up of two fully sulfated lactobionic acid moieties with a diamine spacer via two amide bonds. This agent inhibits thrombin by antagonizing heparin cofactor II (HCII) and thus blocking thrombin-induced platelet aggregation. It prolongs clotting time.","hexadecasodium;[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-6-oxo-1,2,4,5-tetrasulfonatooxy-6-[3-[[(2R,3S,4R,5R)-2,3,5,6-tetrasulfonatooxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyhexanoyl]amino]propylamino]hexan-3-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate"
+CCN(CC)C(=S)SCC(=C)Cl,"The molecule is an amber to dark amber liquid. (NTP, 1992)
+The molecule is a thiocarbonyl compound.
+The molecule is a synthetic, amber oil that is slightly soluble in water and soluble in most organic solvents. Sulfallate products are no longer used in the United States. Therefore, the potential for human exposure is low. When heated to decomposition, sulfallate emits toxic fumes of hydrochloric acid, nitrogen, and sulfur oxides. It is reasonably anticipated to be a human carcinogen. (NCI05)
+The molecule is a pre-emergence selective herbicide used to control grass weeds in field and pulse crops. It is used selectively to control wild oats, black grass, and annual meadow grass in barley, wheat, peas, lentils, rye, maize, beets, brassicas, carrots, and onions. Thiocarbamates are mainly used in agriculture as insecticides, herbicides, and fungicides.  Additional uses are as biocides for industrial or other commercial applications, and in household products.  Some are used for vector control in public health. Thiocarbamates are mostly liquids or solids with low melting points. Sulfallate has a possible link to an increased risk of developing cancer in humans. The carcinogenicity of the substance may be influenced by the duration and level of exposure.","2-chloroprop-2-enyl N,N-diethylcarbamodithioate"
+C[C@H]\1C/C=C/[C@H]2C3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)OC(=O)C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C,"The molecule is a cytochalasan alkaloid that is the acetyl derivative of chaetoglobosin A. It has been isolated from Chaetomium globosum and Chaetomium brasiliense. It has a role as a Chaetomium metabolite. It is an epoxide, a cytochalasan alkaloid, a member of indoles and a macrocycle.","[(1R,3E,6R,7E,9S,11E,13R,16R,17S,18R,19S)-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-2,5,21-trioxo-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-trien-6-yl] acetate"
+C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,"The molecule is a proanthocyanidin consisting of (-)-epigallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It is functionally related to a (-)-epigallocatechin and a (+)-catechin.","(2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol"
+COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O,"The molecule is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It is functionally related to a malvidin and a trans-4-coumaric acid.
+The molecule is a natural product found in Catharanthus roseus with data available.","[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate"
+COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O,"The molecule is a C-glycosyl compound that is isovitexin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively It has a role as a metabolite. It is a C-glycosyl compound, a monohydroxyflavone, a cinnamate ester, a glycosyloxyflavone and a beta-D-glucoside. It is functionally related to a trans-sinapic acid and an isovitexin.","[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate"
+C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O,"The molecule is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It is functionally related to an isoorientin.","2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one"
+COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O,"The molecule is a trihydroxyflavone that is the 6'''-O-feruloyl derivative of isovitexin 2''-O-arabinoside. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It is functionally related to a ferulic acid and an isovitexin.","[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate"
+CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O,"The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctacosanoyl-CoA [(R)-3-hydroxymontanoyl-CoA]; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctacosanoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxyoctacosanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CCCCCCCC/C=C\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z)-docosadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,13Z)-docosadienoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2E,13Z)-docosa-2,13-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate"
+CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytriacontanoic acid [(R)-3-hydroxymelissic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is functionally related to a triacontanoic acid. It is a conjugate acid of a (R)-3-hydroxytriacontanoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxytriacontanethioate"
+C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,"The molecule is a tannin.
+The molecule is a natural product found in Terminalia chebula, Terminalia, and Lumnitzera racemosa with data available.","2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid"
+CC1=CC(=C(C=C1)N)C,"The molecule is a dark brown liquid. (NTP, 1992)
+The molecule is a primary arylamine that is aniline in which the hydrogens at the 2- and 4-positions are replaced by methyl groups. A clear to yellow liquid, it is used in production of certain dyes, pesticides and other chemicals. It is a primary arylamine and a dimethylaniline.","2,4-dimethylaniline"
+CC1=CC=CN2C1=[N+](C(=C(C2=O)C3=CC(=CC(=C3)Cl)Cl)[O-])CC4=CN=C(S4)Cl,"The molecule is a pyridopyrimidine that is 9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidine substituted at positions 1 and 3 by (2-chloro-1,3-thiazol-5-yl)methyl and 3,5-dichlorophenyl groups respectively. A mesoionic insecticide used for control of rice hoppers. It has a role as an agrochemical. It is an iminium betaine, an organochlorine insecticide, a dichlorobenzene, a member of 1,3-thiazoles and a pyridopyrimidine.","1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3,5-dichlorophenyl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate"
+COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O,"The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It is functionally related to a beta-L-glucose and an isorhamnetin.
+The molecule is a natural product found in Sorbaria sorbifolia with data available.","5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one"
+COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O,"The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It is functionally related to a beta-L-glucose and an isorhamnetin.","3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one"
+C1=CC(=CC=C1/C=C\C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O,"The molecule is an O-acyl carbohydrate that is beta-D-glucose bearing a cis-4-coumaroyl substituent at position 3. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It is functionally related to a beta-D-glucose and a cis-4-coumaric acid.","[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate"
+COC1=C(C=CC(=C1)/C=C\C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O,"The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of L-tartaric acid. It has a role as a metabolite. It is functionally related to a L-tartaric acid and a cis-ferulic acid. It is an enantiomer of a (2S,3S)-cis-fertaric acid.","(2R,3R)-2-hydroxy-3-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid"
+CC/C=C\C/C=C\C/C=C\C/C=C\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O,"The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2E,13Z,16Z,19Z,22Z,25Z)-octacosa-2,13,16,19,22,25-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,16,19,22,25,28,31-heptaenethioate"
+C1=C(N=C2C(=O)NC(=O)N=C2N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)CO,The molecule is the pteridine that is lumazine substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. It is functionally related to a ribitol and a lumazine.,"6-(hydroxymethyl)-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridine-2,4-dione"
+C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC3=C1N=C(NC3=O)N)CO)O)O)N=C(NC2=O)N,The molecule is an oligonucleotide comprised of twenty guanosine residues connected via 3'->5' phosphodiester linkages. It contains a guanosine 5'-monophosphate residue.,"[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](C(=O)[O-])O)O)O)O)O)O,"The molecule is a carbohydrate acid anion that is the conjugate base of 3-O-beta-D-glucosyl-D-glucuronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-O-beta-D-glucosyl-D-glucuronic acid.","(2S,3R,4S,5R)-2,3,5-trihydroxy-6-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate"
+CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC(=O)[O-])O,"The molecule is an acyl-CoA oxoanion that is the pentaanion of tetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a tetradecanedioyl-CoA.","14-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-14-oxotetradecanoate"
+CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCC(=O)O)O,The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-tetradecenedioic acid. It is a conjugate acid of a (2E)-tetradecenedioyl-CoA(5-).,"(E)-14-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-14-oxotetradec-12-enoic acid"
+C(C(CCl)Cl)Cl,"The molecule is a colorless liquid with a strong acid odor. Denser than water and slightly soluble in water. Hence sinks in water. (USCG, 1999)
+The molecule is a synthetic chemical that is also known as allyl trichloride, glycerol trichlorohydrin, and trichlorohydrin. It is a colorless, heavy liquid with a sweet but strong odor. It evaporates very quickly and small amounts dissolve in water. It is mainly used to make other chemicals. Some of it is also used as an industrial solvent, paint and varnish remover, and cleaning and degreasing agent. Very little information is available on the amounts manufactured and the specific uses.
+The molecule is an organochlorine compound.
+The molecule is a synthetic, colorless to light yellow liquid that is soluble in polar organic solvents and only slightly soluble in water. 1,2,3-Trichloropropane is used as both a chemical intermediate and cross-linking agent in the production of polymers. 1,2,3-Trichloropropane is flammable and, when heated to decomposition, emits toxic fumes of hydrogen chloride. Exposure of humans to 1,2,3-trichloropropane vapor causes irritation of the eyes and throat. It is reasonably anticipated to be a human carcinogen. (NCI05)","1,2,3-trichloropropane"
+CCCCCCCCCC/C=C\CCCCCCCC(=O)OCC,The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (9Z)-icosenoic acid with the hydroxy group of ethanol. It is functionally related to a gadoleic acid.,ethyl (Z)-icos-9-enoate
+COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O,"The molecule is the (+)-enantiomer of medicarpin. It is an enantiomer of a (-)-medicarpin.
+The molecule is a natural product found in Dalbergia sissoo, Machaerium acutifolium, and other organisms with data available.","(6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol"
+CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)OC)O)C(=O)O,"The molecule is a carbonyl compound.
+The molecule is a natural product found in Melanelia stygia, Anzia hypoleucoides, and other organisms with data available.","3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid"
+CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.[Cl-],"The molecule is an organic chloride salt having 1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium as the counterion. Used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat. It is a pyridinium salt and an organic chloride salt. It contains an amprolium(1+).
+The molecule is a coccidiostat used in poultry.
+A veterinary coccidiostat that interferes with THIAMINE metabolism.",5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride
+[H+].C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,"The molecule is a dinucleotide of adenine and nicotinamide. It has coenzyme activity in redox reactions and also acts as a donor of ADP-ribose moieties.
+The molecule is a natural product found in Homo sapiens with data available.","[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;hydron"
+CC(=C)C(=O)OCCOC(=O)C(=C)C,"The molecule is the enoate ester that is the 1,2-bis(methacryloyl) derivative of ethylene glycol. It has a role as a cross-linking reagent, a polymerisation monomer and an allergen. It is functionally related to an ethylene glycol and a methacrylic acid.
+The molecule is a natural product found in Bletilla striata with data available.
+The molecule is an organic chemical and ester of methacrylic acid. Glycol dimethacrylate is a reactive resin used as a functional monomer and a crosslinking agent in polymer production. Via photopolymerization, this agent is a component of hydrogels, which are used in applications such as scaffolds for tissue engineering or drug delivery carriers. In turn, hydrogel products can be applied to the prevention of thrombosis, post-operative adhesion formations, and as coatings for biosensors.",2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
+C[C@H]1C[C@H]([C@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\C)OC)OC(=O)N)\C)C)O)OC,The molecule is a benzoquinone antineoplastic antibiotic isolated from the bacterium Streptomyces hygroscopicus.  Geldanamycin binds to and inhibits the cytosolic chaperone functions of heat shock protein 90 (HSP90).  HSP90 maintains the stability and functional shape of many oncogenic signaling proteins; the inhibition of HSP90 promotes the proteasomal degradation of oncogenic signaling proteins that may be over-expressed or overactive in tumor cells. (NCI04),"[(4E,6E,8R,9R,10E,12R,13S,14R,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate"
+C[C@@H]1CN(CCN1C2=NC=C(C=C2)C#N)C3=NN=C(C4=C3C=C(C=C4)Cl)CC5=CC=CC=C5,"The molecule is a member of the class of piperazines that is (R)-2-methylpiperazine in which the two amino hydrogens at positions 1 and 4 are replaced by 5-cyanopyridin-2-yl and 4-benzyl-7-chlorophthalazin-1-yl groups respectively. It has a role as an EC 4.1.2.27 (sphinganine-1-phosphate aldolase) inhibitor. It is a N-arylpiperazine, a member of phthalazines, an organochlorine compound and a cyanopyridine.",6-[(2R)-4-(4-benzyl-7-chlorophthalazin-1-yl)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
+CC(=O)OC12COC(C1COC2C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C5=CC(=C(C=C5)OC)OC,"The molecule is a glycoside and a lignan.
+The molecule is a natural product found in Olea europaea with data available.","[6-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate"
+COC(=O)CCCC(=O)O,The molecule is a dicarboxylic acid monoester that the monomethyl ester of glutaric acid. It has a role as a human urinary metabolite. It is functionally related to a glutaric acid.,5-methoxy-5-oxopentanoic acid
+[OH-].[OH-].[Mn+2],"The molecule is a manganese hydroxide in which the manganese atom is bound to two hydroxide groups.
+The molecule is a mineral with formula of Mn2+(OH)2. The IMF symbol is Pyc.",manganese(2+);dihydroxide
+CC1=CC=C(C=C1)S(=O)(=O)Cl,"P-toluene sulfonylchloride appears as a white to gray powdered solid with a distinctive odor. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make other chemicals.",4-methylbenzenesulfonyl chloride
+C1=CC=C2C(=C1)N=CN2C(=O)C3=C(C=C(C=C3)Cl)Cl,"The molecule is a member of the class of benzamides obtained by the formal condensation of 1H-benzimidazole and 2,4-dichlorobenzoic acid. It is a member of benzimidazoles, a member of benzamides and a dichlorobenzene. It is functionally related to a 2,4-dichlorobenzoic acid and a 1H-benzimidazole.","benzimidazol-1-yl-(2,4-dichlorophenyl)methanone"
+CC1=CCC(CC1O)C(=C)C,"The molecule is a clear colorless liquid. Insoluble in water.
+The molecule is a limonene monoterpenoid that is cyclohex-2-en-1-ol substituted by a methyl group at position 2 and a prop-1-en-2-yl group at position 5. It has a role as a volatile oil component and a plant metabolite.
+The molecule is a natural product found in Echinophora tournefortii, Trachyspermum anethifolium, and other organisms with data available.",2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O,The molecule is a glucotriose consisting of two beta-D-glucopyranosyl residues and a D-glucopyranosyl residue joined in sequence by (1->4) and (1->3) glycosidic bonds.,"(3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol"
+COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F.C1=CC=C(C=C1)S(=O)(=O)O,"The molecule is the besylate salt form of spebrutinib, an orally bioavailable, selective inhibitor of Bruton's agammaglobulinemia tyrosine kinase (BTK), with potential antineoplastic activity. Upon administration, spebrutinib targets and covalently binds to BTK, thereby preventing its activity. By irreversibly inhibiting BTK, administration of this agent may lead to an inhibition of B cell receptor (BCR) signaling and may inhibit cell proliferation of B-cell malignancies. BTK, a cytoplasmic tyrosine kinase and member of the Tec family of kinases, plays an important role in B lymphocyte development, activation, signaling, proliferation and survival.",benzenesulfonic acid;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
+CSCC(=O)O,"The molecule is a sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has a role as a xenobiotic metabolite. It is a sulfur-containing carboxylic acid, a monocarboxylic acid and a methyl sulfide. It is functionally related to a thioglycolic acid. It is a conjugate acid of a (methylthio)acetate.
+The molecule is a natural product found in Carica papaya with data available.",2-methylsulfanylacetic acid
+C1CC1CON2C3=CC=CC=C3C(=C(C2=O)C(=O)NCC(=O)O)O,"The molecule is under investigation in clinical trial NCT04012957 (Desidustat in the Treatment of Anemia in CKD).
+The molecule is an orally bioavailable, hypoxia-inducible factor prolyl hydroxylase (HIF-PH) inhibitor (HIF-PHI), with potential anti-anemic and anti-inflammatory activities. Upon administration, desidustat binds to and inhibits HIF-PH, an enzyme responsible for the degradation of transcription factors in the HIF family under normal oxygen conditions. This prevents HIF breakdown and promotes HIF activity. Increased HIF activity leads to an increase in endogenous erythropoietin production, thereby enhancing erythropoiesis. It also reduces the expression of the peptide hormone hepcidin, improves iron availability, and boosts hemoglobin (Hb) levels. HIF regulates the expression of genes in response to reduced oxygen levels, including genes required for erythropoiesis and iron metabolism. In addition, HIF 1-alpha (HIF1A) may play a role in reducing inflammation during acute lung injury (ALI) through HIF-dependent control of glucose metabolism in the alveolar epithelium.",2-[[1-(cyclopropylmethoxy)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
+CC1=C(NN=C1C(=O)NC2=CN=C3C(=C2)C=C(N3)C4=CC=CC=C4)C,"The molecule is an orally bioavailable protein tyrosine kinase inhibitor of mutated forms of the tumor-associated antigen mast/stem cell factor receptor c-Kit (SCFR), with potential antineoplastic activity. Upon oral administration, bezuclastinib binds to and inhibits specific c-Kit mutants. This may result in an inhibition of tumor cell proliferation in cancer cell types that overexpress these c-Kit mutations. c-Kit, a transmembrane protein and receptor tyrosine kinase, is overexpressed in solid tumors and hematological malignancies; it plays a key role in the regulation of cell differentiation and proliferation.","4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide"
+C(C=O)O,"The molecule is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has a role as a fundamental metabolite and a human metabolite. It is a tautomer of a (Z)-1,2-ethenediol.
+The molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
+The molecule is a natural product found in Arabidopsis thaliana and Homo sapiens with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.",2-hydroxyacetaldehyde
+C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)Cl,"Diphenyl chlorophosphate appears as a clear colorless to light yellow liquid with a pungent odor. Insoluble in water and denser than water. Hence sinks in water. Contact may severely irritate skin, eyes and mucous membranes.",[chloro(phenoxy)phosphoryl]oxybenzene
+C=C[C@H]1CNC(=S)O1,"The molecule is a 5-ethenyl-1,3-oxazolidine-2-thione that has S-configuration. It is a constituent of a traditional Chinese herbal medicine, Radix isatidis. It has a role as an antiviral agent, a plant metabolite and an antithyroid drug. It is an enantiomer of a (R)-goitrin.
+The molecule is a natural product found in Brassica napus, Brassica rapa, and other organisms with data available.","(5S)-5-ethenyl-1,3-oxazolidine-2-thione"
+C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3,"The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl groups (the 3S,6S-diastereomer).
+The molecule is a natural product found in Epicoccum nigrum and Streptomyces chrestomyceticus with data available.","(3S,6S)-3,6-dibenzylpiperazine-2,5-dione"
+C1CCN(C1)C(=O)/C=C/C2=CC=CC=C2,"The molecule is an olefinic compound. It is functionally related to a cinnamic acid.
+The molecule is a natural product found in Piper caninum, Piper methysticum, and other organisms with data available.",(E)-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
+CCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O,"The molecule is resorcinol substituted at position 5 by a pentadecyl chain. It has a role as an EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor.
+The molecule is a natural product found in Ardisia paniculata, Merulius incarnatus, and other organisms with data available.","5-pentadecylbenzene-1,3-diol"
+CC(=C)C(=O)OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OC(=O)C(=C)C,"The molecule is a bisphenol that is bisphenol A condensed with two molecules of methacrylic acid. It has a role as a metabolite. It is a bisphenol and an enoate ester. It is functionally related to a bisphenol A and a methacrylic acid.
+The molecule is a natural product found in Euglena gracilis and Trypanosoma brucei with data available.",[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
+C1=CC=C(C=C1)CC(=O)N,"The molecule is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It is functionally related to a phenylacetic acid.
+The molecule is a natural product found in Streptomyces alboniger, Pseudo-nitzschia multistriata, and other organisms with data available.",2-phenylacetamide
+CN(C)CC1=CC=CC=C1,"Benzyldimethylamine appears as a colorless to light yellow liquid with an aromatic odor. Slightly less dense than water and slightly soluble in water. Corrosive to skin, eyes and mucous membranes. Slightly toxic by ingestion, skin absorption and inhalation. Used in the manufacture of adhesives and other chemicals.","N,N-dimethyl-1-phenylmethanamine"
+CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@H]([C@H]([C@@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C,"The molecule is an oligomycin with formula C45H74O10 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a tetrol and a diketone.","(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,15-trihydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione"
+C1=NC2=C(N1CCC(CO)CO)N=C([N-]C2=O)N.[Na+],"The molecule is the sodium salt form of penciclovir, a synthetic acyclic guanine derivative with antiviral activity, mainly used to treat infections from herpes simplex virus (HSV) types 1 and 2. In HSV infected cells, penciclovir is phosphorylated by viral thymidine kinase and subsequently converted by cellular kinases into the active metabolite, penciclovir triphosphate, which competitively inhibits viral HSV polymerase by blocking deoxyguanosine triphosphate substrate binding. As a result, herpes viral DNA synthesis and replication are selectively inhibited.",sodium;2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one
+CC1=CC2=C(C=C1C)N(C3=NC(=O)[N-]C(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O.[Na+],The molecule is the organic sodium salt of riboflavin. It is a vitamin B2 and an organic sodium salt. It contains a riboflavin(1-).,"sodium;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-3-ide-2,4-dione"
+CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)[C@]23CCOC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F,"The molecule is an orally bioavailable antagonist of the androgen receptor (AR), with potential antineoplastic activity. Upon oral administration, AR antagonist ONC1-13B specifically binds to AR, prevents AR activation, downregulates AR expression and prevents AR-mediated signaling. This inhibits cell growth in AR-overexpressing tumor cells. AR is overexpressed in prostate cancers and is involved in proliferation, survival and chemoresistance of tumor cells.","4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluoro-N-methylbenzamide"
+CCOC(C)OCC,"Acetal appears as a clear colorless liquid with a pleasant odor. Boiling point 103-104 °C. Flash point -5 °F. Density 0.831 g / cm3. Slightly soluble in water. Vapors heavier than air. Moderately toxic and narcotic in high concentrations.
+The molecule is an acetal.
+The molecule is a natural product found in Psidium salutare, Dictyota, and other organisms with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.","1,1-diethoxyethane"
+CCC(=O)OCCC(C)C,"The molecule is a propanoate ester of isoamylol. It has a role as a metabolite. It is functionally related to an isoamylol.
+The molecule is a natural product found in Annona reticulata, Humulus lupulus, and Solanum lycopersicum with data available.",3-methylbutyl propanoate
+CC1=CC(=O)OC2=CC(=C(C=C12)OC)OC,"The molecule is a member of coumarins.
+The molecule is a natural product found in Sideritis canariensis with data available.","6,7-dimethoxy-4-methylchromen-2-one"
+C1C(=O)NCC(=O)N1,"The molecule is a cyclic peptide that is piperazine in which the hydrogens at positions 2 and 5 are replaced by oxo groups. It is a member of 2,5-diketopiperazines and a cyclic peptide.
+The molecule is a natural product found in Aspergillus fumigatus with data available.","piperazine-2,5-dione"
+C1=CC(=CC(=C1)S(=O)(=O)NN)S(=O)(=O)NN,"Benzene-1,3-disulfonyl hydrazide appears as a white to light-colored crystalline solid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Readily ignited by sparks or flames and burns vigorously. Used to make other chemicals.","benzene-1,3-disulfonohydrazide"
+CN(C)C(OC)OC,"The molecule is an acetal obtained by formal condensation of N,N-dimethylformamide with methanol. N,N-dimethylformamide dimethyl acetal is a derivatisation agent used in gas-chromatography applications It has a role as a chromatographic reagent. It is an acetal and a tertiary amino compound. It is functionally related to a N,N-dimethylformamide.","1,1-dimethoxy-N,N-dimethylmethanamine"
+C1=CSC(=C1)C(=O)CCC(=O)O,The molecule is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It is functionally related to a butyric acid.,4-oxo-4-thiophen-2-ylbutanoic acid
+CC[NH+](CCCC(C)NC1=C2C=CC(=CC2=[NH+]C=C1)Cl)CCO,The molecule is a quinolinium ion obtained by protonation of the quinoline nitrogen and tertiary amino group of the antimalarial drug hydroxychloroquine. It is the major species at pH 7.3. It is a quinolinium ion and a tertiary ammonium ion. It is a conjugate acid of a hydroxychloroquine.,4-[(7-chloroquinolin-1-ium-4-yl)amino]pentyl-ethyl-(2-hydroxyethyl)azanium
+CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C[NH3+],"The molecule is a peptide cation that is the conjugate acid of Gly-L-Leu-L-Met-NH2, arising from the protonation of the N-terminal amino group. Major species at pH 7.3. It is a conjugate acid of a Gly-L-Leu-L-Met-NH2.",[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]azanium
+C(C#N)O,"The molecule is an odorless colorless oil with a sweetish taste. Used in the manufacture of intermediates in pharmaceutical production, as a component of synthetic resins, as a chemical intermediate for organic compounds, and as a solvent. (EPA, 1998)
+The molecule is an cyanohydrin that is acetonitrile in which one of the hydrogens has been replaced by a hydroxy group.",2-hydroxyacetonitrile
+C=CCO,"Allyl alcohol appears as a clear colorless liquid with a mustard-like odor. Flash point 70 °F. Very toxic by inhalation and ingestion. Less dense than water (7.1 lb / gal). Vapors are heavier than air. Prolonged exposure to low concentrations or short exposure to high concentrations may have adverse health effects from inhalation.
+The molecule is a propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. It has a role as an insecticide, a herbicide, an antibacterial agent, a fungicide and a plant metabolite. It is a primary allylic alcohol and a propenol.
+The molecule is a natural product found in Vitis vinifera, Allium sativum, and Bos taurus with data available.",prop-2-en-1-ol
+C(=O)C=O,"Glyoxal appears as yellow crystals melting at15 °C. Hence often encountered as a light yellow liquid with a weak sour odor. Vapor has a green color and burns with a violet flame.
+The molecule is the dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons. It has a role as a pesticide, an agrochemical, an allergen and a plant growth regulator.
+The molecule is a natural product found in Arabidopsis thaliana and Sesamum indicum with data available.
+A 2-carbon aldehyde with carbonyl groups on both carbons.",oxaldehyde
+CC1=CC(=O)C(CC1)C(=C)C,"The molecule is a p-menthadien-3-one.
+The molecule is a natural product found in Thapsia maxima, Pycnanthemum floridanum, and other organisms with data available.",3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
+CC1CCCCC1,"Methylcyclohexane appears as a clear colorless liquid with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air.
+The molecule is a cycloalkane that is cyclohexane substituted by a single methyl group. It has a role as an aprotic solvent, a plant metabolite and a human metabolite. It is a cycloalkane and a volatile organic compound. It derives from a hydride of a cyclohexane.
+The molecule is a natural product found in Acca sellowiana, Carica papaya, and other organisms with data available.",methylcyclohexane
+CCCCN,"N-butylamine appears as a clear colorless liquid with an ammonia-like odor. Flash point 10 °F. Less dense (6.2 lb / gal) than water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion.
+The molecule is a primary aliphatic amine that is butane substituted by an amino group at position 1.
+The molecule is a colourless liquid which acquires a yellow colour upon storage in air. It is one of the four isomeric amines of butane. It is known to have the fishy, ammonia-like odor common to amines.
+The molecule is a natural product found in Cannabis sativa with data available.",butan-1-amine
+C1=C(OC(=C1)C(=O)O)CO,"The molecule is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a hydroxymethyl group. It has a role as a human urinary metabolite, a nematicide, a bacterial xenobiotic metabolite and a fungal metabolite. It is a furoic acid and an aromatic primary alcohol.
+The molecule is a natural product found in Wardomyces anomalus, Amesia nigricolor, and other organisms with data available.",5-(hydroxymethyl)furan-2-carboxylic acid
+CCCC=NO,"Butyraldoxime appears as a liquid. Flash point 140 °F. Slightly less dense than water. Vapors heavier than air. Used to make plastics and rubber.
+The molecule is an aliphatic aldoxime resulting from the formal condensation of the carbonyl group of n-butanal with hydroxylamine.",N-butylidenehydroxylamine
+CCCCCCC(=O)O,"Heptanoic acid appears as a colorless liquid with a pungent odor. Less dense than water and poorly soluble in water. Hence floats on water. Very corrosive. Contact may likely burn skin, eyes, and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Flash point near 200 °F.
+The molecule is a C7, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes. It has a role as a plant metabolite. It is a medium-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a heptanoate.
+The molecule is an aliphatic carboxylic acid, also known as enanthic acid, used in the synthesis of esters for products such as fragrances and artificial flavor preparations.
+The molecule is an organic compound composed of a seven-carbon chain terminating in a carboxylic acid. It is an oily liquid with an unpleasant, rancid odor. It contributes to the odor of some rancid oils. It is slightly soluble in water, but well soluble in ethanol and ether.",heptanoic acid
+C1=CC=C(C=C1)[C@@H](C(=O)N)O,The molecule is a mandelamide in which the stereocentre at position 2 has S-configuration It is an enantiomer of a (R)-mandelamide.,(2S)-2-hydroxy-2-phenylacetamide
+CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O,"The molecule is an aromatic ketone.
+The molecule is a natural product found in Dryopteris austriaca, Dryopteris villarii, and other organisms with data available.","2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one"
+CCCCCCCCCC(=O)OCCCCCC,"The molecule is a fatty acid ester.
+The molecule is a natural product found in Capsicum annuum with data available.",hexyl decanoate
+CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC,"The molecule is a colorless liquid with a mild, characteristic odor. Less dense than water and insoluble in water. Hence floats on water. (USCG, 1999)
+The molecule is a natural product found in Eleutherococcus sessiliflorus with data available.
+The molecule is a phthalate ester. Phthalate esters are esters of phthalic acid and are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They are found in a number of products, including glues, building materials, personal care products, detergents and surfactants, packaging, children's toys, paints, pharmaceuticals, food products, and textiles. Phthalates are hazardous due to their ability to act as endocrine disruptors. They are being phased out of many products in the United States and European Union due to these health concerns. (L1903)","2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate"
+C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O,"The molecule is a carbonyl compound.
+The molecule is the phenyl ester of para-aminosalicylic acid, reported to have less side effects than simple salts of para-aminosalicylic acid.",phenyl 4-amino-2-hydroxybenzoate
+CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C,"The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl and geminal dimethyl substituents at positions 1, 2 and 5 respectively. Used to control a range of fungal infections including alternaria, rusts, fusarium and septoria diseases. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a tertiary alcohol, a member of triazoles, a conazole fungicide and a triazole fungicide.","5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol"
+CC(=O)O[C@@H]1[C@H]2C3=C(C4=C(C=C3CC[N+]2(CC5=C1C=CC(=C5OC)OC)C)OCO4)O,"The molecule is a quaternary ammonium ion that is (13S,14R)-1,13-dihydroxy-N-methylcanadine in which the alcoholic hydroxy group at position 13 has been converted into the corresponding acetate ester. It is functionally related to a (13S,14R)-1,13-dihydroxy-N-methylcanadine.","[(1R,21S)-3-hydroxy-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl] acetate"
+C[N+]12CCC3=CC4=C(C(=C3[C@@H]1[C@H](C5=C(C2)C(=C(C=C5)OC)OC)O)O)OCO4,The molecule is a quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. It is functionally related to a (S)-canadine.,"(1R,21S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-3,21-diol"
+CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)C4CCNCC4)C5CCCC5)C(=O)C,"The molecule is a cyclin-dependent kinase (CDK) inhibitor with potential antineoplastic activity. Upon administration, dalpiciclib selectively inhibits cyclin-dependent kinase 4 (CDK4) and 6 (CDK6). This inhibits retinoblastoma (Rb) protein phosphorylation early in the G1 phase, which prevents CDK-mediated G1-S phase transition and leads to cell cycle arrest. This suppresses DNA replication and decreases tumor cell proliferation. CDK4 and 6 are serine/threonine kinases that are upregulated in many tumor cell types and play a key role in the regulation of cell cycle progression.","6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperidin-4-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one"
+CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)[O-],"The molecule is a dotriacontahexaenoate that is the conjugate base of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid.","(14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-14,17,20,23,26,29-hexaenoate"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O[C@@H]5[C@@H](CC(O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O,"The molecule is a branched oligosaccharide phosphate comprising a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino pentasaccharide.","(4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid"
+CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)OC,"The molecule is a lipopeptide consisting of the methyl ester of a D-Phe-N-Me-L-Val-L-Ile-L-Phe-L-Ala hexapeptide, to the nitrogen of the D-phenylalanine residue of which is linked a C20 (icosanoyl) fatty-acyl chain. It is a major cell wall lipopeptide of Mycobacterium avium ssp. paratuberculosis (MAP), the causative agent of Johne's disease in cattle and other ruminants. It has a role as an antigen. It is a lipopeptide and a methyl ester.",methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(icosanoylamino)-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
+COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)[O-],"The molecule is a flavonoid oxoanion that is the conjugate base of 2'-hydroxyformononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxyformononetin.",2-(7-hydroxy-4-oxochromen-3-yl)-5-methoxyphenolate
+C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C4C(=C(C=C3O)[O-])C(=CC(=O)C4=O)[O-])O)O,"The molecule is a flavonoid oxoanion that is a trianionic form of 3,8'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,8'-biflaviolin 2,2'-diolate.","4-(6,8-dihydroxy-1-oxido-3,4-dioxonaphthalen-2-yl)-3-hydroxy-5,6-dioxonaphthalene-1,8-diolate"
+C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=[NH+]/C(=C(\C4=[NH+][C@H]([C@@H]([C@@]4(C)CCC(=O)[O-])CC(=O)[O-])[C@]5([C@@]([C@@H](C1=[NH+]5)CCC(=O)[O-])(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])(C)CC(=O)N,"The molecule is a precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid a,c-diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid a,c-diamide. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-).","3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxylatoethyl)-18-(carboxylatomethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-21,23,24-triium-8-yl]propanoate"
+CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC,"The molecule is a phosphatidylserine 38:6 that is the conjugate base of hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.","(2S)-2-azaniumyl-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate"
+C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O,The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2-deoxy-beta-L-fucose; major species at pH 7.3. It is a conjugate base of a dTDP-2-deoxy-beta-L-fucose.,"[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate"
+C1=CC=C(C=C1)NC(=O)CC[C@@H](C(=O)[O-])[NH3+],"The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of N(5)-phenyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-phenyl-L-glutamine.
+The molecule is a natural product found in Apis cerana with data available.",(2S)-5-anilino-2-azaniumyl-5-oxopentanoate
+CC1=CC(=CC2=C1C=CC(=C2C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)([O-])[O-])O)O)OC,The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA.,"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxy-7-methoxy-5-methylnaphthalene-1-carbonyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)C,The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-acetyl-sn-glycero-3-phosphate; major species at pH 7.3. It is functionally related to a hexadecan-1-ol and an acetate. It is a conjugate base of a 1-palmityl-2-acetyl-sn-glycero-3-phosphate.,[(2R)-2-acetyloxy-3-hexadecoxypropyl] phosphate
+C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)C)O)O,The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->3) linkage of an alpha-D-glucosyl group to the Rha(II) residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (35% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 5a and shows the most common repeating unit. It has a role as an antigen.,"[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate"
+C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=O)O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It is functionally related to a (2E,6R)-6-hydroxyhept-2-enoic acid. It is a conjugate acid of an ascr#7(1-).
+The molecule is a natural product found in Caenorhabditis elegans with data available.","(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid"
+C[C@H](CCCCCCCCCCCCCC/C=C/C(=O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid which has been dehydrogenated to introduce a double bond with E configuration between positions 2 and 3 and in which the pro-R hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.","(E,18R)-18-hydroxynonadec-2-enoic acid"
+C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32,"The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 10-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It is functionally related to a 10-hydroxycapric acid.","10-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydecanoic acid"
+C[C@H](CCCCCCC[C@H](CC(=O)O)O)O,"The molecule is an (omega-1)-hydroxy fatty acid that is (11R)-11-hydroxylauric acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It is functionally related to an (11R)-11-hydroxylauric acid.","(3R,11R)-3,11-dihydroxydodecanoic acid"
+CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)O,The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and succinyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a hemisuccinate. It is functionally related to a succinic acid. It is a conjugate acid of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-).,[(2R)-2-(3-carboxypropanoyloxy)-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+CN1C=NC(=C1C[C@@H](C(=O)[O-])[NH3+])S,"The molecule is an L-alpha-amino acid zwitterion formed from ovothiol A by transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is functionally related to a L-histidine zwitterion. It is a tautomer of an ovothiol A.
+The molecule is a natural product found in Crithidia fasciculata, Platynereis dumerilii, and Evasterias troschelii with data available.",(2S)-2-azaniumyl-3-(3-methyl-5-sulfanylimidazol-4-yl)propanoate
+CCCCCC/C=C\CCOS(=O)(=O)O,The molecule is a sulfuric ester of (3Z)-dec-3-en-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-dec-3-en-1-yl sulfate.,[(Z)-dec-3-enyl] hydrogen sulfate
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O,The molecule is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl. It has a role as a human metabolite. It is functionally related to an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).,"[(2R)-2-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"
+CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=O)N(C2=O)C)O)O)O)C(=O)O)N)O.[Fe],"The molecule is an iron(III) hydroxamate in which desferrialbomycin delta1(3-) is complexed to iron(III). It has a role as a bacterial metabolite, an antibacterial agent and an antimicrobial agent. It contains a desferrialbomycin delta1(3-).",unknown
+[C@@H]1([C@H]([C@H](OC(=O)[C@@H]1O)C(=O)[O-])O)O,"The molecule is a carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-galactaro-1,5-lactone.","(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxooxane-2-carboxylate"
+C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O,The molecule is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a hydroxy monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of a N-acetyl-D-muramoyl-L-alanine.,"(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoate"
+CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC(=O)[O-],"The molecule is a long-chain fatty acid anion that is the conjugate base of 8-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of an 8-PAHSA.",8-hexadecanoyloxyoctadecanoate
+CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2,"The molecule is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying additional methyl and 1-propynyl substituents at positions 4 and 6 respectively. A fungicide used to control a wide range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, an acetylenic compound and an anilinopyrimidine fungicide.",4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine
+C[C@H](C1CC1)C2=CC=CC(=C2O)C(C)C,The molecule is under investigation in clinical trial NCT04620031 (A Study Evaluating Sedation of Intravenous Administration of HSK3486 Injectable Emulsion in ICU Patients Undergoing Mechanical Ventilation).,2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenol
+C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])Br)O,The molecule is zwitterionic form of 3-bromo-L-tyrosine having an anionic carboxy group and a protonated amino group; major microspecies at pH 7.3. It is a tautomer of a 3-bromo-L-tyrosine.,(2S)-2-azaniumyl-3-(3-bromo-4-hydroxyphenyl)propanoate
+CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-],"The molecule is a 2',3'-dideoxyribonucleoside triphosphate oxoanion obtained from 2',3'-dideoxythymidine triphosphate by deprotonation of three of the four free triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a ddTTP.","[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate"
+CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,The molecule is a short residual post-emergence herbicide intended for treating crops such as soybeans.  It is taken up by the roots and shoots and translocated to the meristematic tissue. Treated weeds die 1-3 weeks after application.,"oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate"
+C1=CN=C(N1)CCNC(=O)CCCC(=O)NCCC2=NC=CN2,"The molecule is a complexing agent that has been found to chelate metal ions, including calcium, copper, iron, magnesium, and zinc. This drug has shown regenerative properties and restoration of the function of various tissues and organs. It is has been investigated in the clinical trials of NCT04428593 (Study to Assess Safety, Tolerability and Pharmacokinetics of Treamid in Healthy Volunteers) and NCT04527354 (Pilot Study to Assess Efficacy and Safety of Treamid in the Rehabilitation of Patients After COVID-19 Pneumonia) by PHARMENTERPRISES.","N,N'-bis[2-(1H-imidazol-2-yl)ethyl]pentanediamide"
+CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)O,The molecule is a 1-acyl-sn-glycero-3-phosphoglycero(1-) in which the 1-acyl substituent is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphoglycerol.,"2,3-dihydroxypropyl [(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate"
+CCCCC/C=C\CC1C(O1)CCCCCCCC(=O)[O-],"The molecule is a monounsaturated fatty acid anion that is the conjugate base of 9(10)-EpOME, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and an epoxyoctadecenoate. It is a conjugate base of a 9(10)-EpOME.",8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoate
+C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O,The molecule is a benzoate ester resulting from the formal condensation of benzoic acid with resorcinol. It has a role as an allergen. It is functionally related to a resorcinol.,(3-hydroxyphenyl) benzoate
+C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C,The molecule is a steroid sulfate that is (24S)-24-hydroxycholesterol carrying a single sulfo substituent at the O-3 position. It is a steroid sulfate and a 24-hydroxy steroid. It is functionally related to a (24S)-24-hydroxycholesterol. It is a conjugate acid of a (24S)-hydroxycholesterol 3-sulfate(1-).,"[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate"
+CC1=CC=C(C=C1)OC(=O)C,"The molecule is a member of phenols and a benzoate ester.
+The molecule is a natural product found in Mangifera indica with data available.",(4-methylphenyl) acetate
+COC1=CC=C(C=C1)CC=C,"The molecule is a colorless liquid with odor of anise. Insoluble in water. Isolated from rind of persea gratissima grath. and from oil of estragon. Found in oils of Russian anise, basil, fennel turpentine, tarragon oil, anise bark oil. (NTP, 1992)
+The molecule is an olefinic compound.
+The molecule is a natural product found in Vitis rotundifolia, Chaerophyllum macrospermum, and other organisms with data available.",1-methoxy-4-prop-2-enylbenzene
+CC(=O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,The molecule is an O-acyl-L-carnitine in which the acyl group is specified as acetoacetyl. It is an O-acyl-L-carnitine and an oxo-fatty acyl-L-carnitine. It is functionally related to an acetoacetic acid.,(3R)-3-(3-oxobutanoyloxy)-4-(trimethylazaniumyl)butanoate
+CC(C)C(C(C[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)O)O)O,"The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration), 23 and 24. It has a role as a human metabolite and a rat metabolite. It is a hydroxycalciol, a member of D3 vitamins and a tetrol.","(2S)-2-[(1S,3aS,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-6-methylheptane-2,4,5-triol"
+CCCCCCCCCCOS(=O)(=O)O,The molecule is an alkyl sulfate that is the sulfuric ester of decanol. It has a role as a Daphnia pulex metabolite and a kairomone. It is functionally related to a decan-1-ol. It is a conjugate acid of a decyl sulfate.,decyl hydrogen sulfate
+C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)N,"The molecule is a purine nucleoside.
+The molecule is a natural product found in Ophiocordyceps sinensis with data available.
+2-Chloroadenosine. A metabolically stable analog of adenosine which acts as an adenosine receptor agonist. The compound has a potent effect on the peripheral and central nervous system.","(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol"
+CN(CCCN)CCCN.COC1=C(C=CC(=C1C(=O)O)Cl)Cl,"The molecule is an organoammonium salt. It has a role as a herbicide and an agrochemical. It contains a 3,6-dichloro-2-methoxybenzoate.","N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid"
+COC1=CC(=CC=C1)OC,"The molecule is a member of methoxybenzenes.
+The molecule is a natural product found in Homo sapiens with data available.","1,3-dimethoxybenzene"
+[C@H]1(C([C@@H](C(=O)C(C1=O)O)O)O)O,The molecule is a beta-diketone obtained by formal oxidation of the 2 and 4 hydroxy groups of scyllo-inositol to the corresponding ketones. It has a role as a bacterial metabolite and a marine metabolite. It is a tetrahydroxycyclohexanone and a beta-diketone. It is functionally related to a scyllo-inositol.,"(4S,6R)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione"
+C1=C(C(=O)N=C(C1=O)Cl)Cl,"The molecule is a pyridone that is pyridine-2,5-dione which is substituted at positions 3 and 6 by chloro groups. It is a metabolite of the agrochemical, chlorpyrifos. It is a chloropyridine and a pyridone.","3,6-dichloropyridine-2,5-dione"
+CSCCCCCC[C@@H](C(=O)[O-])NO,"The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytetrahomomethioninate. It is a conjugate base of a N-hydroxy-L-tetrahomomethionine.",(2S)-2-(hydroxyamino)-8-methylsulfanyloctanoate
+CCCCC/C=C\C[C@H]1[C@@H](O1)C(/C=C\C/C=C\CCCC(=O)[O-])O,"The molecule is a hepoxilin anion that is the conjugate base of hepoxilin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hepoxilin B3.","(5Z,8Z)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](CO)COP(=O)([O-])[O-])O)O)O)O,The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(alpha-D-glucosyl)-sn-glycerol 3-phosphate.,"[(2R)-3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] phosphate"
+CC(=O)NCP(=O)(O)[O-],"The molecule is an organophosphonate oxoanion that is the conjugate base of (acetamidomethyl)phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is functionally related to a phosphonate(1-). It is a conjugate base of an (acetamidomethyl)phosphonic acid.",acetamidomethyl(hydroxy)phosphinate
+C(C[C@@H](C(=O)[O-])NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])C(=O)N[C@@H](CC(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])C(=O)[O-])[NH3+])C[NH+]=C(N)N,The molecule is a zwitterion derived from (beta-Asp-Arg)n. Major microspecies at pH 7.3. It is a tautomer of a cyanophycin macromolecule.,"(2S)-2-[[(3S)-3-azaniumyl-4-[[(2S)-1-[[(1S)-1-carboxylato-3-[[(1S)-1-carboxylato-4-(diaminomethylideneazaniumyl)butyl]amino]-3-oxopropyl]amino]-4-[[(1S)-1-carboxylato-4-(diaminomethylideneazaniumyl)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate"
+C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(C(C)(C)OC)(O)O)\C)\C)/C=C/CC(C)(C)OC,"The molecule is a carotenoid ether that is spirilloxanthin carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It is functionally related to a spirilloxanthin.","(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,3-diol"
+CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,The molecule is a sialopentaosylceramide consisting of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It is functionally related to an icosanoic acid.,"(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid"
+CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C.Cl,"The molecule is a hydrochloride resulting from the reaction of equimolar amounts of tiagabine and hydrogen chloride. A GABA reuptake inhibitor, it is used for the treatment of epilepsy. It has a role as an anticonvulsant and a GABA reuptake inhibitor. It contains a tiagabine(1+).
+The molecule is the hydrochloride salt form of tiagabine, a nipecotic acid derivative with anticonvulsant property. Tiagabine hydrochloride inhibits the gamma-aminobutyric acid (GABA) transporter type 1 (GAT1), which is predominantly localized in presynaptic terminals of neurons thereby preventing the reuptake of GABA by the presynaptic endings. Consequently, this increases the level of available GABA within the synaptic cleft, thereby resulting in prolongation of its inhibitory actions. Tiagabine is effective against maximum electroshock seizures and both limbic and generalized tonic-clonic seizures.
+The molecule is used in the treatment of EPILEPSY, for refractory PARTIAL SEIZURES.","(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;hydrochloride"
+C1=CC=C2C(=C1)C=CC3=C2C4=C(N3)C=CC5=CC=CC=C54,"The molecule is a crystalline solid.
+The molecule is a member of carbazoles.
+The molecule is a crystalline, carcinogenic aromatic hydrocarbon consisting of five fused rings and produced during the incomplete combustion of organic matter. 7H-Dibenzo[c,g]carbazole is primarily found in cigarette tar. This substance is used only for research purposes. 7H-Dibenzo[c,g]carbazole is reasonably anticipated to be a human carcinogen. (NCI05)
+The molecule is is a needle-like solid, a potent multispecies, multisite carcinogen present in the environment. The metabolic activation pathways of DBC are not completely known. It may irritate the eyes, nose, and throat.","12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene"
+C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)C,"The molecule is a beta-thujone. It is an enantiomer of a (-)-beta-thujone.
+The molecule is a natural product found in Xylopia aromatica, Xylopia sericea, and other organisms with data available.","(1S,4S,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one"
+C1C[C@H](NC1)C2=CN=CC=C2,"The molecule is a pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen. It has a role as a metabolite, a nicotinic acetylcholine receptor agonist and a phytogenic insecticide. It is a pyridine alkaloid and a pyrrolidine alkaloid. It is a conjugate base of a (S)-nornicotine(1+). It is an enantiomer of a (+)-Nornicotine. It derives from a hydride of a nicotine.
+The molecule is a natural product found in Nicotiana cavicola, Nicotiana benavidesii, and other organisms with data available.",3-[(2S)-pyrrolidin-2-yl]pyridine
+C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4,"Fluoranthene appears as light yellow fine crystals. (NTP, 1992)
+The molecule is an ortho- and peri-fused polycyclic arene consisting of a naphthalene and benzene unit connected by a five-membered ring.
+The molecule is a natural product found in Pinellia ternata and Elsholtzia ciliata with data available.
+The molecule is one of over 100 different polycyclic aromatic hydrocarbons (PAHs). PAHs are are formed during the incomplete burning of organic substances, such as fossil fuels. They are usually found as a mixture containing two or more of these compounds. (L10)",fluoranthene
+CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)O,"The molecule is a cephalosporin.
+A derivative of 7-aminocephalosporanic acid.
+The molecule is a broad-spectrum first-generation cephalosporin with antibacterial activity. Cephacetrile binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.
+A derivative of 7-aminocephalosporanic acid.","(6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid"
+[65Zn],"The molecule is a zinc atom in which the nucleus contains 35 neutrons. It has a half-life of 244 days, decaying by emission of a positron (beta(+) decay), and is the most abundant and stable of the 25 known radioisotopes of zinc.",zinc-65
+C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)C[C@@H](C)O)O,"The molecule is an organic heterohexacyclic compound that is perylo[1,12-def][1,3]dioxepine-6,11-dione substituted by hydroxy groups at positions 5 and 12, by methoxy groups at positions 7 and 10, and by 2-hydroxypropyl groups at positions 8 and 9 (the R,R-stereoisomer). It is a phytotoxin which was first isolated from the pathogenic soybean fungus, Cercospora kikuchii and later found in multiple members of the genus Cercospora. It has a role as a photosensitizing agent, a phytotoxin, a fungal metabolite and a reactive oxygen species generator. It is a polyphenol, a polyketide and an organic heterohexacyclic compound. It is a conjugate acid of a cercosporin(2-).
+The molecule is a natural product found in Cercospora zeina with data available.","7,19-dihydroxy-5,21-bis[(2R)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione"
+CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O3)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,"The molecule is a sialotetraosylceramide consisting of the disialoganglioside GM1 with a lactone ring formed between C-1 of the NeuNac residue and C-2 of the galactose residue proximal to the ceramide moiety. It is a sialotetraosylceramide and a lactone. It is functionally related to a ganglioside GM1.
+The molecule is a naturally occurring substance in the nerve cell’s membrane that is thought to play a role in cell growth, development, and repair. Siagoside completed phase 2 trials for parkinson's disease (PD) treatment. Sygen appears to be beneficial in patients with severe spinal cord injury. Treatment results in a 52% decrease in mortality 48 hours after the induction of ischemia in gerbils by permanent unilateral ligation of the common carotid artery.","N-[(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,4'S,4aR,5S,5'R,6'R,7R,8S,8aS)-5'-acetamido-8-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4'-hydroxy-7-(hydroxymethyl)-3-oxo-6'-[(1R,2R)-1,2,3-trihydroxypropyl]spiro[5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine-2,2'-oxane]-5-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide"
+C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O.Cl.Cl,"The molecule is a new ready-to-use, long-acting octreotide formulation being developed for the long-term treatment of acromegaly, carcinoid syndrome and vasoactive intestinal peptide (VIP)-producing tumours. CAM2029 was found to provide long-acting release of octreotide resulting in a statistically significant suppression of a clinical biomarker insulin-like growth factor 1 (IGF-1) over the target one-month therapeutic period.","(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide;dihydrochloride"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O.O.O.O.[OH-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Na+].[Na+].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[Fe+3],"The molecule is used as a source of iron in patients with iron deficiency anemia with chronic kidney disease (CKD), including those who are undergoing dialysis (hemodialysis or peritoneal) and those who do not require dialysis. Due to less side effects than iron dextran, iron sucrose is more preferred in chronic kidney disease patients.","disodium;(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;iron(3+);oxygen(2-);hydroxide;trihydrate"
+C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](/C(=C\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)/C)OC(=O)C)OC(=O)C4=CC=CC=C4,"The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.
+The molecule is a natural product found in Euphorbia micractina with data available.","[(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate"
+CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC,The molecule is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-oleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-oleoyl-sn-glycerol.,"[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate"
+CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O,"The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl). It is functionally related to an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-).","[(2R)-2,3-dihydroxypropyl] 2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl hydrogen phosphate"
+CCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,"The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as lauroyl (dodecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is a conjugate base of a N-lauroyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine.","[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(dodecanoylamino)ethyl phosphate"
+CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC(CO)CO)OO2)OO,"The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin G2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a prostaglandins G, an olefinic compound, an organic peroxide, a bridged compound and a hydroperoxy fatty ester. It is functionally related to a prostaglandin G2.","1,3-dihydroxypropan-2-yl (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate"
+C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,3,5-trichloro-2-(3-chlorophenyl)benzene"
+CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2,"The molecule is a carboxamidine resulting from the formal condensation of the amino group of 4-chloro-2-(trifluoromethyl)aniline with the oxygen of the acetyl group of N-(propoxyacetyl)imidazole. A sterol demethylation inhibitor, it is used as a fungicide for the control of powdery mildew, scab and other diseases on a variety of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monochlorobenzenes, a member of imidazoles, a member of (trifluoromethyl)benzenes, a carboxamidine, an ether, a conazole fungicide and an imidazole fungicide.
+The molecule is a conazole fungicide used to control powdery mildew, scab and other diseases on top fruit, grapes and other crops. Its mode of action is systemic with protective and curative action. It is an inhibitor of chitin biosynthesis.",N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine
+C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2,5-trichloro-3-(3-chlorophenyl)benzene"
+C1=CC(=CC(=C1)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2,4,5-tetrachloro-3-(3-chlorophenyl)benzene"
+C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)CO)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O)O,"The molecule is a synthetic RNA fragment comprised of four uridine, four adenosine and two guanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-U-G-U-A-G-A-U-U-A.","[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate"
+C/C=C(\C)/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C,"The molecule is an O-acyl-L-carnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It is an O-tiglylcarnitine, an O-acyl-L-carnitine, a monounsaturated fatty acyl-L-carnitine and a methyl-branched fatty acyl-L-carnitine.",(3R)-3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
+CCCCCC/C=C/CCCC/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (5Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (5Z,11E)-octadecadienoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(5Z,11E)-octadeca-5,11-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)CO)CO)O)O)O)O)O,"The molecule is a linear amino tetrasaccharide comprising alpha-L-fucose, beta-D-galactose, N-acetyl-beta-D-glucose and N-acetyl-alpha-glucose residues linked sequentially (1->2), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.","N-[(2S,3R,4R,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)O,"The molecule is a branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the beta-D-galactose residue nearest to the non-reducing end is also linked (1->2) an alpha-L-fucose residue. It is an amino heptasaccharide and a galactosamine oligosaccharide.","N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+CCC/C=C\C=C/CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O,"The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10E,12Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10E,12Z)-hexadecadienoyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(10Z,12Z)-hexadeca-10,12-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate"
+CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,The molecule is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are nonanoyl and pentadecanoyl respectively. It is functionally related to a nonanoic acid and a pentadecanoic acid.,[(2R)-3-nonanoyloxy-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
+[H+].C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6,The molecule is an organic cation obtained by protonation of spirit blue base. It is a conjugate acid of a spirit blue base.,"4-[(4-anilinophenyl)-(4-phenyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N-phenylaniline;hydron"
+C[C@@H](CCCC(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,"The molecule is the 2S stereoisomer of 2,6-dimethylheptanoyl-CoA. It is a conjugate acid of a (2S)-2,6-dimethylheptanoyl-CoA(4-).
+The molecule is a natural product found in Bos taurus with data available.","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2,6-dimethylheptanethioate"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O)CO)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)CO)O)O)O,"The molecule is an eight-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the glucose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is a glucosamine oligosaccharide and an amino octasaccharide.","N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide"
+C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](C[NH3+])O)O)O,"The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 8-amino-3,8-dideoxy-alpha-D-manno-octulosonic acid; major species at pH 7.3. It is a tautomer of an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.","(2R,4R,5R,6R)-6-[(1R)-2-azaniumyl-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylate"
+C[C@H](CC[C@H]([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C,"The molecule is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA.","[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2R,3R,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate"
+CCCCCCCC/C=C\C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,"The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,5Z)-3-hydroxytetradec-5-enoic acid. It is a (R)-3-hydroxyacyl-CoA, a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (Z,3S)-3-hydroxytetradec-5-enethioate"
+CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)[O-],"The molecule is an ultra-long-chain fatty acid anion that is the conjugate base of methoxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a mycolate, a branched-chain fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate acid of a methoxy mycolic acid.",2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]tetracosanoate
+C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=CC=CC=C5C4=N3,"Dibenz[a,h]acridine appears as yellow crystals. Insoluble in water.
+The molecule is a polycyclic heteroarene and an organonitrogen heterocyclic compound.
+The molecule is a aromatic hydrocarbon consisting of five fused rings formed during the incomplete burning of organic matter. Benz[a,h]acridine is primarily found in petroleum refinery incinerator emissions, coal combustion emissions, cigarette smoke and coal tar pitch. This substance is used only for research purposes. Benzo[a,h]acridine is reasonably anticipated to be a human carcinogen. (NCI05)","2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene"
+C([C@H]([C@H]1[C@@H]([C@H]([C@H](O1)OCC(CO)O)O)O)O)O,"The molecule is a D-galactosylglycerol that is alpha-D-glucofuranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group.","(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropoxy)oxolane-3,4-diol"
+C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,"The molecule is a glucotriose consisting of D-glucopyranose, alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by two (1->4) glycosidic bonds. The configuration of the anomeric centre at the non-reducing terminus is not specified. It is a partially-defined glycan and a glucotriose.","(3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O)O,The molecule is a disaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranoside. It is a glycoside and a beta-D-glucoside.,"(3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O,The molecule is an amino tetrasaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 2 of the central alpha-D-galactopyranosyl moiety has been glycosylated by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It is functionally related to an alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp.,"N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)OS(=O)(=O)O,"The molecule is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and an enol.","(2R,3R,4R)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid"
+C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O,The molecule is a trisaccharide that is lactose in which the hydroxy group at the 4' position has been converted into the corresponding beta-L-fucopyranoseide. It is functionally related to a lactose.,"(2R,3S,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)CO)CO)O)O)O)O)O,The molecule is a tetrasaccharide that is lactose in which the hydroxy groups at the 2 and 2' positions have been glycosylated by alpha-L-fucosyl groups. It is functionally related to a 2'-fucosyllactose and an alpha-L-fucose.,"(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)CO)O)NC(=O)C)O)O)O,"The molecule is a branched amino pentasaccharide derivative that is alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the GlcNAc residue at the reducing end carries an alpha-L-Fuc residue via a (1->3) linkage. It is an amino sugar, an alpha-L-Fucp-(1->3)-[alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)]-D-GlcpNAc, an amino pentasaccharide and a glucosamine oligosaccharide.","N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O,The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.,"N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O,The molecule is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. It is functionally related to an alpha-L-fucose and a D-galactopyranose.,"(2S,3S,4R,5S,6S)-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol"
+C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O,The molecule is a glycosylgalactose that is beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-arabinopyranosyl derivative. It is functionally related to a beta-D-galactose and an alpha-L-arabinopyranose.,"(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,3,5-triol"
+C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,The molecule is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It is functionally related to a D-xylopyranose and an alpha-D-glucose.,"(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O,"The molecule is a heparin pentasaccharide resulting from the hydrolysis of the O-methyl group of fondaparinux. It has a role as an anticoagulant. It is an oligosaccharide sulfate, an amino pentasaccharide and a heparin pentasaccharide.","(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid"
+C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O,The molecule is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucoside. It is a glycoside and a glycosylgalactose. It is functionally related to an alpha-D-galactose and an alpha-L-fucose.,"(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O,The molecule is a high-mannose oligosaccharide and an amino nonasaccharide that is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which position 2 of the alpha-D-mannopyranosyl group at the end of the shortest branch from the chitobiose moiety has been converted to the corresponding alpha-D-mannopyranoside. It is a high-mannose oligosaccharide and an amino nonasaccharide. It is functionally related to an alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc.,"N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide"
+C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O,The molecule is a glucotriose consisting of an alpha-D-glucopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It is functionally related to a beta-maltose and a beta-D-Glcp-(1->6)-beta-D-Glcp.,"(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol"
+C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O)O)O)O)O)O,The molecule is a glycosylmannose consisting of beta-D-galactopyranose and alpha-D-mannopyranose residues joined in sequence by a (1->6)-glycosidic bond. It is functionally related to a beta-D-galactose and an alpha-D-mannose.,"(2S,3S,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol"
+CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O,The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl derivatives. It is a member of acetamides and an amino trisaccharide. It is functionally related to a beta-D-Gal-(1->3)-alpha-D-GalNAc.,"N-[(2S,3R,4R,5R,6R)-2,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]acetamide"
+C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O,The molecule is a galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. It is functionally related to a beta-D-Galp-(1->3)-D-Galp.,"(2S,3R,4S,5R,6R)-2-[(3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol"
+CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)OS(=O)(=O)O)O)CO)O)O,"The molecule is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and an oligosaccharide sulfate. It is functionally related to a beta-D-GlcpNAc-(1->6)-D-GalpNAc.","[(2R,3S,4R,5R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl] hydrogen sulfate"
+CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)O)CC(=O)O)CC(=O)O.[Gd],"The molecule is a paramagnetic gadolinium-based contrast agent (GBCA), with imaging activity upon magnetic resonance imaging (MRI). When placed in a magnetic field, gadodiamide generates a large local magnetic field, which can enhance the relaxation rate of nearby protons. This change in proton relaxation dynamics, iincreases the MRI signal intensity of tissues in which gadodiamide has accumulated; therefore, visualization of those tissues is enhanced.",unknown
+C(=O)(O)[O-].C(=O)([O-])[O-].O.O.[Na+].[Na+].[Na+],The molecule is a mineral with formula of Na3(HCO3)(CO3)·2H2O. The corresponding IMA (International Mineralogical Association) number is  . The IMA symbol is Tn.,trisodium;hydrogen carbonate;carbonate;dihydrate
+[Si]#[Si].[Fe],"The molecule is an odorless, crystalline solid metal. It is flammable and can react explosively with oxidizing materials. In the presence of moisture or water it may emit toxic and explosive fumes. It is used in magnesium processing.",unknown
+CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-],The molecule is a C82 alpha-mycolate having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}icosyl]hexacosanoic acid.,(2R)-2-[(1R)-1-hydroxy-20-[2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl]icosyl]hexacosanoate
+C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CC(=O)[O-])O)O)O)N,The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-malonyl-ADP-D-ribose; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an O-acyl-ADP-D-ribose(2-). It is a conjugate base of a 2''-O-malonyl-ADP-D-ribose.,"3-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-3-oxopropanoate"
+CC[C@H](C)[C@H](C/C=C/C(C)C[C@H]([C@@H](CC)C(=O)[O-])O)OC,"The molecule is the conjugate base of methoxymycolic acid type-2 (VIII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.","(E,2R,3R,9S,10S)-2-ethyl-3-hydroxy-9-methoxy-5,10-dimethyldodec-6-enoate"
+CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCC)O)C(=O)O,The molecule is a C79 mycolic acid having a C53 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.,(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-nonadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
+C[C@H]1CC(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,"The molecule is an iridoid monoterpenoid with formula C17H24O11 that is isolated from several plants including Verbena officinalis and exhibits a sleep-promoting effect. It has a role as a plant metabolite and a hepatoprotective agent. It is a beta-D-glucoside, an iridoid monoterpenoid, a cyclopentapyran, a monosaccharide derivative, a monoterpene glycoside, an alpha,beta-unsaturated carboxylic ester and a methyl ester.
+The molecule is a natural product found in Penstemon grandiflorus, Penstemon nitidus, and other organisms with data available.","methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate"
+C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)C(NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O,"The molecule is small peptide agonist of guanylate cyclase C receptors in the intestine and is used orally as treatment of chronic constipation and irritable bowel syndrome. Linaclotide has not been linked to serum enzyme elevations during treatment or to episodes of clinically apparent liver injury.
+The molecule is a synthetic, fourteen amino acid peptide and agonist of intestinal guanylate cyclase type C (GC-C), which is structurally related to the guanylin peptide family, with secretagogue, analgesic and laxative activities.  Upon oral administration, linaclotide binds to and activates GC-C receptors located on the luminal surface of the intestinal epithelium. This increases the concentration of intracellular cyclic guanosine monophosphate (cGMP), which is derived from guanosine triphosphate (GTP). cGMP activates the cystic fibrosis transmembrane conductance regulator (CFTR) and stimulates the secretion of chloride and bicarbonate into the intestinal lumen. This promotes sodium excretion into the lumen and results in increased intestinal fluid secretion. This ultimately accelerates GI transit of intestinal contents, improves bowel movement and relieves constipation. Increased extracellular cGMP levels may also exert an antinociceptive effect, through an as of yet not fully elucidated mechanism, that may involve modulation of nociceptors found on colonic afferent pain fibers. Linaclotide is minimally absorbed from the GI tract.","(2S)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid"
+CC(=CCC1=CC2=C(C=C1OC)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C,"The molecule is a member of the class of pterocarpans carrying two hydroxy substituents at positions 6a and 9 as well as prenyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.","(6aS,11aS)-3-methoxy-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-6a,9-diol"
+C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O,"The molecule is a nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has a role as a bacterial metabolite, a fungal metabolite and a plant metabolite. It is a pyrimidinemonocarboxylic acid, a member of uridines and a nucleoside.
+The molecule is a natural product found in Vitis vinifera, Saccharomyces cerevisiae, and other organisms with data available.","3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid"
+CCCCCC(C(CC(C(CCCCCCCC(=O)O)O)O)O)O,"The molecule is a long-chain fatty acid.
+The molecule is a natural product found in Cannabis sativa with data available.","9,10,12,13-tetrahydroxyoctadecanoic acid"
+CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C,"The molecule is a 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have S configuration. It has a role as an expectorant. It is an enantiomer of a (R)-(+)-verbenone.
+The molecule is a natural product found in Vaccinium vitis-idaea, Espeletia guacharaca, and other organisms with data available.","(1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one"
+CC(=O)N[C@@H](CCCCN)C(=O)O,The molecule is an acetyl-L-lysine where the acetyl group is located at the N(2)-posiiton. It has a role as a human metabolite. It is a tautomer of a N(2)-acetyl-L-lysine zwitterion.,(2S)-2-acetamido-6-aminohexanoic acid
+CC(C)NP(=S)(OC)OC1=C(C=C(C=C1)Cl)Cl,"The molecule is under investigation for the treatment and health services research of HIV, Lactation, Contraception, Postpartum Depression, and Immune Cells (Mucosal and Systemic). DMPA has been investigated for the prevention, treatment, and basic science of Weight and Microbiota.","N-[(2,4-dichlorophenoxy)-methoxyphosphinothioyl]propan-2-amine"
+CCCCCCCCCCCCC1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C,"The molecule is an acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an acaricide. It is an acetate ester and a member of 1,4-naphthoquinones.
+The molecule is a natural product found in Apis cerana with data available.","(3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate"
+CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C,"The molecule is a group of organic or inorganic substances capable of preventing the genotoxic and carcinogenic effects of free-radical compounds.  Antioxidants bind to and neutralize ('scavenge') free radicals, thereby transforming them into non-toxic compounds and blocking their genotoxic and carcinogenic effects.  This class of agents includes the vitamins C and E, the carotenoids, and selenium.  Organic antioxidants are found in high concentrations in fruits, seeds and vegetables. (NCI04)","2-[[2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate"
+C1=CC(=CC(=C1)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl,"The molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)","1,2,3,5-tetrachloro-4-(3-chlorophenyl)benzene"
+C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2,"The molecule is a member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and an arginine derivative.
+The molecule is measured by colorimetric procedures.",N-[5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]benzamide
+C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,"The molecule is a selective calcium entry blocker with calmodulin binding properties and histamine H1 blocking activity. It is effective in the prophylaxis of migraine, occlusive peripheral vascular disease, vertigo of central and peripheral origin, and as an adjuvant in the therapy of epilepsy.
+The molecule is a diarylmethane.",1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
+CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N,"The molecule is a mixture comprising of theophylline and ethylenediamine in a 2:1 ratio. It has a role as a bronchodilator agent and a cardiotonic drug. It contains a theophylline and an ethylenediamine.
+The molecule is a drug combination that contains theophylline and ethylenediamine in a 2:1 ratio. Once in the body, theophylline is released and acts as a phosphodiesterase inhibitor, adenosine receptor blocker, and histone deacetylase activator. Similar to other theophyllines, aminophylline is indicated for the treatment of lung diseases such as asthma, chronic bronchitis, and COPD. The majority of aminophylline medications are discontinued and the remaining medications on the market are in short supply.
+The molecule is a methylxanthine and derivative of theophylline. Aminophylline relaxes smooth muscles, particularly bronchial muscles. This xanthine most likely exerts its effect by inhibiting cAMP or cGMP phosphodiesterases, thereby increasing levels of the second messenger cAMP or cGMP intracellularly. Other mode of actions include an adenosine antagonistic effect on the activity of CD4 lymphocytes and mediator release from mast cells thereby decreasing lung sensitivity to allergens and other substances that cause inflammation. Aminophylline also acts as a CNS stimulant and exerts a positive chronotropic and inotropic effect on the heart.
+The molecule is more soluble in water than theophylline but has similar pharmacologic actions. It's most common use is in bronchial asthma, but it has been investigated for several other applications.","1,3-dimethyl-7H-purine-2,6-dione;ethane-1,2-diamine"
+C1CNC=C1,"The molecule is a pyrroline.
+The molecule is a natural product found in Spinacia oleracea, Raphanus sativus, and Pisum sativum with data available.","2,3-dihydro-1H-pyrrole"
+C(CN)N.Cl.Cl,The molecule is a hydrochloride that is the dihydrochloride of ethylenediamine. It has a role as an allergen. It is functionally related to an ethylenediamine.,"ethane-1,2-diamine;dihydrochloride"
+CCC(CC(=O)C(=O)[O-])O,"The molecule is a medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid anion, a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It is functionally related to a hexanoate. It is a conjugate base of a 4-hydroxy-2-oxohexanoic acid.",4-hydroxy-2-oxohexanoate
+CC(=C)C1CCC(=CC1)C(=O)[O-],The molecule is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3. It is a conjugate base of a perillic acid.,4-prop-1-en-2-ylcyclohexene-1-carboxylate
+CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCCC=C4)O,"The molecule is a 2-enoyl-CoA. It is functionally related to a cyclohexa-1,5-diene-1-carboxylic acid and a coenzyme A. It is a conjugate acid of a cyclohexa-1,5-diene-1-carbonyl-CoA(4-).","S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] cyclohexa-1,5-diene-1-carbothioate"
+C1=CC(=C(C=C1N)C=O)O,"The molecule is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. It is a member of benzaldehydes, a member of phenols, a substituted aniline and a primary amino compound. It is functionally related to a salicylaldehyde.",5-amino-2-hydroxybenzaldehyde
+[C@H]1([C@@H](C(=C(C(=C1Cl)Cl)Cl)Cl)O)O,"The molecule is a cyclohexadienediol in which the two hydroxy groups are ortho and cis to one another, with chlorine atoms on each of the other four ring carbons. It is a cyclohexadienediol and an organochlorine compound. It is functionally related to a 1,2,3,4-tetrachlorobenzene.","(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol"
+C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2N,"The molecule is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It is functionally related to a suberic acid.",N'-(2-aminophenyl)-N-phenyloctanediamide
+CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC,"The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It is functionally related to a hexanoic acid. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine zwitterion.",[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
+C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OC[C@@H](C(C)C)O,"The molecule is a hydroxy seco-steroid that is calciol with C-22 replaced with an oxygen atom, and additional hydroxy groups at positions 1 and 24. It has a role as a metabolite. It is a triol, an ether and a hydroxy seco-steroid. It is functionally related to a calciol.","(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-[(2R)-2-hydroxy-3-methylbutoxy]ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol"
+C(CC(CC(=O)[O-])(C(=O)[O-])O)C(=O)[O-],The molecule is tricarboxylate anion of homocitric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homocitrate(2-).,"2-hydroxybutane-1,2,4-tricarboxylate"
+CC(=O)CCC(C(=O)[O-])N,The molecule is an alpha-amino-acid anion that is the conjugate base of 2-amino-5-oxohexanoic acid. It is functionally related to a hexanoate. It is a conjugate base of a 2-amino-5-oxohexanoic acid.,2-amino-5-oxohexanoate
+CCC(C)(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O,The molecule is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocleomin(1-).,unknown
+C[C@@H]([C@H](CC(=O)C(=O)[O-])O)O,The molecule is a ketoaldonate and a member of fuconates. It is functionally related to a L-fuconate. It is a conjugate base of a 2-dehydro-3-deoxy-L-fuconic acid.,"(4S,5S)-4,5-dihydroxy-2-oxohexanoate"
+C[C@](CCO)(CC(=O)[O-])O,The molecule is a mevalonate. It is a conjugate base of a (S)-mevalonic acid. It is an enantiomer of a (R)-mevalonate.,"(3S)-3,5-dihydroxy-3-methylpentanoate"
+CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N,"Zelavespib (PU-H71) has been used in trials studying the treatment of LYMPHOMA, Solid Tumors, Metastatic Solid Tumor, and Myeloproliferative Neoplasms (MPN).","8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine"
+C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-],"The molecule is an oxazolidinone that is 1,3-oxazolidin-2-one substituted at position 1 by a (5-nitro-2-furyl)methylene]amino group and at position 5 by a morpholin-4-ylmethyl group. An antibacterial formerly used oraly but withdrawn due to toxicity, it is used topically (as the hydrochloride salt) for treatment of ear disorders. It has a role as an antibacterial drug. It is a C-nitro compound, a member of furans, a member of morpholines and an oxazolidinone.
+The molecule is a nitrofuran antibiotic that is effective against bacterial infections in birds when added to feed or drinking water.",unknown
+CC(C)(/C=N/OC(=O)NC)S(=O)C,"The molecule is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795)",unknown
+CCCCCCCCO,"Octanol appears as a clear colorless liquid with a penetrating aromatic odor. Insoluble in water and floats on water. Vapors heavier than air. Vapors may irritate the eyes, nose, and respiratory system.
+The molecule is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol.
+Caprylic alcohol has been used in trials studying the treatment of Essential Tremor.
+The molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available.
+The molecule is a metabolite found in or produced by Saccharomyces cerevisiae.
+The molecule is also used as a solvent for protective coatings, waxes, and oils, and as a raw material for plasticizers. (From McGraw-Hill Dictionary of Scientific and Technical Terms, 5th ed)",octan-1-ol
+CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1,"The molecule is a synthetic organophosphate acetylcholinesterase inhibitor that is used as a pesticide. It is characterized as a yellow liquid, and exposure occurs by inhalation, ingestion, or contact.",unknown
+CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)O/N=C(/C)\SC,"The molecule is a carbamate ester and an ethyl ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
+The molecule is a carbamate pesticide. Carbamate pesticides are derived from carbamic acid and kill insects in a similar fashion as organophosphate insecticides. They are widely used in homes, gardens and agriculture. The first carbamate, carbaryl, was introduced in 1956 and more of it has been used throughout the world than all other carbamates combined. Because of carbaryl's relatively low mammalian oral and dermal toxicity and broad control spectrum, it has had wide use in lawn and garden settings. Most of the carbamates are extremely toxic to Hymenoptera, and precautions must be taken to avoid exposure to foraging bees or parasitic wasps. Some of the carbamates are translocated within plants, making them an effective systemic treatment. (L795)",unknown
+COC1=C(C=C(C=C1)C/C(=N\O)/C(=O)NCCC2=CN=CN2)Br,"The molecule is a monocarboxylic acid amide that is N-[2-(1H-imidazol-4-yl)ethyl]propanamide substituted by a hydroxyimino group at position 2 and a 3-bromo-4-methoxyphenyl group at position 3. A bromotyrosine derivative isolated from the marine sponge Verongula gigantea, it exhibits histamine-H3 antagonist activity. It has a role as an animal metabolite, a marine metabolite and a H3-receptor antagonist. It is a ketoxime, a monomethoxybenzene, a member of bromobenzenes, a member of imidazoles and a monocarboxylic acid amide.",unknown
+CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)[C@@H]4CCCO4)C(=O)O,"The molecule is a semisynthetic, broad-spectrum, third-generation cephalosporin with antibacterial activity. Cefovecin binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.",unknown
+C1=CC=C2C=C(C=CC2=C1)N/N=C/[N+](=O)[O-],"Aromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (T10)",unknown
+CC1=CC(=CC=C1)F,"3-fluorotoluene appears as a colorless liquid with an aromatic odor. Boiling point 239 °C. Flash point 63 °F. Density 0.991 g / cm3 --- may float or sink in water. (USCG, 1999)",1-fluoro-3-methylbenzene
+COC1=C(C=C2C(=C1)C[C@@H](C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,"The molecule is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration. It is a conjugate base of a (S)-donepezil(1+). It is an enantiomer of a (R)-donepezil.","(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one"
+C([C@@H](C(=O)O)N)N,"The molecule is a 3-aminoalanine that has S configuration. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a 3-aminoalanine. It is a conjugate base of a 3-ammonio-L-alanine(1+) and a 3-ammonio-L-alanine. It is a conjugate acid of a 3-amino-L-alaninate. It is an enantiomer of a 3-amino-D-alanine. It is a tautomer of a 3-amino-L-alanine zwitterion.","(2S)-2,3-diaminopropanoic acid"
+CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)\C)/C,"The molecule is a retinoid that is 9-cis-retinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl group. It is a major metabolite of 9-cis-retinoic acid. It has a role as a rat metabolite and a mouse metabolite. It is a retinoid, a member of glucuronic acids and an enone. It is functionally related to a 9-cis-retinoic acid.","(2S,3S,4S,5R,6R)-6-[(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
+CCCCCCCCCCCCOCC(CO)O,The molecule is an alkylglycerol that is glycerol in which the hydrogen of one of the primary hydroxy groups has been replaced by a dodecyl group. It is an alkylglycerol and a glycol. It is functionally related to a dodecan-1-ol.,"3-dodecoxypropane-1,2-diol"
+C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,"The molecule is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.
+The molecule is a long-acting corticosteroid with immunosuppressive and antiinflammatory properties. It can be used topically to manage inflammatory skin conditions such as eczema, and parenterally to manage several disease states including autoimmune disorders. Betamethasone has potent glucocorticoid activity and negligible mineralocorticoid activity.
+The molecule is a Corticosteroid. The mechanism of action of betamethasone is as a Corticosteroid Hormone Receptor Agonist.
+The molecule is a synthetic glucocorticoid with metabolic, immunosuppressive and anti-inflammatory activities. Betamethasone binds to specific intracellular glucocorticoid receptors and subsequently binds to DNA to modify gene expression. The synthesis of certain anti-inflammatory proteins is induced while the synthesis of certain inflammatory mediators is inhibited.  As a result, there is an overall reduction in chronic inflammation and autoimmune reactions.
+A glucocorticoid given orally, parenterally, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. Its lack of mineralocorticoid properties makes betamethasone particularly suitable for treating cerebral edema and congenital adrenal hyperplasia. (From Martindale, The Extra Pharmacopoeia, 30th ed, p724)","(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one"
+CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3,"The molecule is a diarylmethane.
+Prenylamine was withdrawn from the Canadian, US, and UK markets in 1988 due to concerns regarding cardiac arrhythmias.
+A drug formerly used in the treatment of angina pectoris but superseded by less hazardous drugs. Prenylamine depletes myocardial catecholamine stores and has some calcium channel blocking activity. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1406)","3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine"
+CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C,"The molecule is a tetrapeptide that is isolated from the sea hare Dolabella auricularia. It is a potent anticancer agent which inhibits tubulin polymerization. It has a role as an animal metabolite, a marine metabolite, an antineoplastic agent, an apoptosis inducer and a microtubule-destabilising agent. It is a member of 1,3-thiazoles and a tetrapeptide. It is functionally related to a L-valine.
+Dolastatin 10 has been used in trials studying the treatment of Sarcoma, Leukemia, Lymphoma, Liver Cancer, and Kidney Cancer, among others.","(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide"
+COC1=C(C(=C2C(=C1)C=C(N2)C(=O)NC3=C(C4=CC=CC=C4C(=C3)N)CCCl)OC)OC,"The molecule is an indolecarboxamide obtained by the formal condensation of the carboxy group of 5,6,7-trimethoxyindole-2-carboxylic acid with the 2-amino group of 1-(2-chloroethyl)-2,4-diaminonaphthalene. It has a role as an antineoplastic agent. It is an indolecarboxamide, an aromatic amine, an aromatic ether and an organochlorine compound.","N-[4-amino-1-(2-chloroethyl)naphthalen-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide"
+CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N,"The molecule is a seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has a role as a mu-opioid receptor antagonist, a delta-opioid receptor antagonist, a serotonergic antagonist, a human metabolite and an EC 3.4.21.36 (pancreatic elastase) inhibitor. It is a conjugate acid of a beta-casomorphin-7 (human)(1-).","(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid"
+CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C(=C(C=C4C3=O)O)Cl)O,"The molecule is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by a chloro group at position 8, hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones.","8-chloro-5,7,9-trihydroxy-2-methylnaphtho[3,2-g]chromene-4,6,11-trione"
+CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O,"The molecule is a phosphosphingolipid consisting of sphingosine having a phosphocholine moiety attached to its primary hydroxyl group. It is a phosphosphingolipid, a member of phosphocholines and an ammonium betaine. It is functionally related to a sphingosine. It is a conjugate base of a sphingosylphosphocholine acid and a sphingosine-1-phosphocholine(1+).","[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate"
+C[C@@H]1C2=NC(=CS2)/C=C\C=C\C(=O)[C@@H](/C=C(/CC[C@@]3(CC(=O)N1)[C@@](C(=O)SS3=O)(C)O)\C)O,"The molecule is a member of dithiolanes.
+The molecule is a natural product found in Streptomyces atroolivaceus with data available.","(2R,4'R,6R,9E,11R,13E,15Z)-4',11-dihydroxy-2,4',9-trimethyl-1'-oxospiro[19-thia-3,20-diazabicyclo[15.2.1]icosa-1(20),9,13,15,17-pentaene-6,5'-dithiolane]-3',4,12-trione"
+CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O,"The molecule is an intravenously administered antiplatelet drug that is used at the time of cardiac surgery or percutaneous coronary intervention to decrease the risk of myocardial infarction and maintain artery and stent patency. Cangrelor has not been linked to serum enzyme abnormalities or to clinically apparent liver injury, but its clinical use has been limited.
+The molecule is a nucleoside triphosphate analogue that is 5'-O-[({[dichloro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine carrying additional 2-(methylsulfanyl)ethyl and (3,3,3-trifluoropropyl)sulfanyl substituents at positions N6 and C2 respectively. Used (in the form of its tetrasodium salt) as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a nucleoside triphosphate analogue, an organofluorine compound, an aryl sulfide, an organochlorine compound, a secondary amino compound and an adenosine 5'-phosphate. It is a conjugate acid of a cangrelor(4-).
+The molecule is an intravenous, direct-acting, reversible P2Y12 inhibitor for patients undergoing percutaneous coronary intervention (PCI) who have not been yet treated by oral P2Y12 inhibitors. An advantage Cangrelor provides over oral P2Y12 inhibitors (such as prasugrel, ticagrelor, and clopidogrel) is that it is an active drug not requiring metabolic conversion therefore providing a rapid onset and offset of action. Cangrelor was approved by the FDA in June 2015 for intravenous application.","[dichloro-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid"
+CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O,The molecule is a sphingoid that is the C20 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a C20 sphingosine(1+).,"(E,2S,3R)-2-aminoicos-4-ene-1,3-diol"
+CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC6=C(C=C5)OCO6)C)O,"The molecule is currently under  investigation by Organon for the treatment of depression. It has potential to treat a number of diseases such as Cushing’s disease, hypertension, diabetes, glaucoma etc, in which the activity of metabolites corticosterone and cortisol is high.","(8S,11R,13S,14S,17S)-11-(1,3-benzodioxol-5-yl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one"
+C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)N,"The molecule is a ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate. It is a conjugate acid of an ATP(4-).","[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate"
+C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,"The molecule is a haloalkane that is perfluorooctane in which a fluorine attached to one of the terminal carbons has been replaced by a bromine. It has a role as a radioopaque medium and a blood substitute. It is a perfluorinated compound, an organobromine compound and a haloalkane. It derives from a hydride of an octane.
+The molecule is being developed as an intravascular oxygen carrier designed to augment oxygen delivery in surgical patients.
+The molecule is a synthetic radiopaque liquid form of perfluorooctyl bromide.  Used as a contrast agent for magnetic resonance imaging (MRI), perflubron is also used as a liquid ventilation agent to improve pulmonary gas exchange and lung compliance and may be used in surgery to reduce or eliminate the need for donor blood.  Ventilation with perfluorocarbon fluid improves lung function in conditions involving surfactant deficiency and dysfunction, including respiratory distress syndrome and adult respiratory distress syndrome. (NCI04)","1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane"
+C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OS(=O)(=O)O,The molecule is the monosaccharide sulfate formed by sulfating D-glucosamine at O(6). It is a glucosamine sulfate and an amino monosaccharide. It is a conjugate acid of a 6-O-sulfonato-D-glucosamine.,"[(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate"
+C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](CO)O)[C@H]([C@@H](CO)O)O)O)O)O)O,The molecule is a glycosyl alditol resulting from the formal condensation of beta-D-galactopyranose with the hydroxy group at position 3 of galactitol. It is a beta-D-galactoside and a glycosyl alditol. It is functionally related to a galactitol.,"(2R,3S,4R,5S)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol"
+C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],The molecule is a polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has a role as an explosive. It is a N-nitro compound and a polycyclic cage.,"2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane"
+CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](C)O)C)O)O)O,"The molecule is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus nidulans var. echinulatus with specific anti-yeast activity. It has a role as an antiinfective agent.
+The molecule is a natural product found in Aspergillus nidulans, Aspergillus spinulosporus, and Streptomyces with data available.","(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]octadeca-9,12-dienamide"
+C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@@+]4(CCC5=CC(=C(C(=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C,"The molecule is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.","bis[3-[(1R,2S)-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate"
+C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34,"The molecule is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane.
+The molecule is a synthetic anabolic-androgenic steroid (AAS) derived from testosterone.
+The molecule is an Androgen.
+The molecule is a natural product found in Arabidopsis thaliana with data available.
+The molecule is a synthetic, anabolic steroid analog of testosterone. Similar to testosterone, nortestosterone (19-Nortestosterone) binds to and activates specific nuclear receptors.  This agent may be used for testosterone replacement therapy in hypogonadal men, in HIV-wasting syndrome, and in other conditions in order to increase nitrogen retention and fat-free muscle mass.
+The molecule is generally prepared from alkyl ethers of ESTRADIOL to resemble TESTOSTERONE but less one carbon at the 19 position.","(8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one"
+C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O,"The molecule is a polyketide that is monacolin L bearing an additional hydroxy substituent at position 8. It has a role as an antimicrobial agent, a fungal metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a secondary alcohol, a polyketide, a carbobicyclic compound, a member of 2-pyranones and a member of hexahydronaphthalenes. It is functionally related to a monacolin L.
+The molecule is a natural product found in Monascus ruber with data available.","(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one"
+CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O,"The molecule is a sphingomyelin 34:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively. It has a role as a mouse metabolite. It is functionally related to a hexadecanoic acid.
+The molecule is a natural product found in Trypanosoma brucei with data available.","[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate"
+C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N)O,The molecule is a dipeptide composed of L-threonine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It is functionally related to a L-threonine and a L-histidine.,"(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid"
+CCCCCCCCCCCCCCCCOC1=NC2=C(C=C(C=C2)C)C(=O)O1,"The molecule is a benzoxazine.
+The molecule is a novel inhibitor of pancreatic lipase being developed by Alizyme for the treatment of obesity and associated co-morbidities, including type 2 diabetes.","2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one"
+CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]1([C@@H]8N6C)C(=O)N(C(=O)O1)CCCl)OC(=O)C)CC)OC)C(=O)OC)O,"The molecule is an orally active semisynthetic vinca alkaloid with potential antineoplastic activity. Like other vinca alkaloid compounds, vinzolidine binds to and stabilizes tubulin molecules, thereby interfering with microtubule assembly/disassembly dynamics. As a result, vinzolidine prevents mitotic spindle formation and leads to cell cycle arrest in metaphase.","methyl (13S,15S,17S)-13-[(1'R,5S,9'R,11'R,12'R,19'R)-11'-acetyloxy-3-(2-chloroethyl)-12'-ethyl-5'-methoxy-8'-methyl-2,4-dioxospiro[1,3-oxazolidine-5,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene]-4'-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate"
+C1=CC(=CC=C1C(=O)O)F,The molecule is a fluorobenzoic acid carrying a fluoro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a 4-fluorobenzoate.,4-fluorobenzoic acid
+C1COP(=O)(NC1O)N(CCCl)CCCl,"The molecule is a phosphorodiamide that consists of 2-amino-1,3,2-oxazaphosphinan-4-ol 2-oxide having two 2-chloroethyl groups attached to the exocyclic nitrogen. It has a role as an alkylating agent and a metabolite. It is a nitrogen mustard, an organochlorine compound and a phosphorodiamide.","2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-ol"
+C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,"The molecule is a glycosyloxyflavone that is kaempferol substituted by a 2-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It is functionally related to a kaempferol.
+The molecule is a natural product found in Phytolacca thyrsiflora, Alangium kurzii, and other organisms with data available.","3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one"
+C1C(=O)O[C@@H]([C@@]1(C(=O)O)O)C(=O)O,"The molecule is a butan-4-olide and a hydroxy carboxylic acid. It has a role as a metabolite.
+The molecule is a natural product found in Garcinia gummi-gutta and Garcinia cowa with data available.","(2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid"
+O[Mn](=O)(=O)[O-],The molecule is a manganese oxoanion that consists of manganic acid where one of the two OH groups has been deprotonated. It is a manganese oxoanion and a monovalent inorganic anion. It is a conjugate base of a manganic acid. It is a conjugate acid of a manganate.,hydroxy-oxido-dioxomanganese