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@@ -56,3 +56,6 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 # Video files - compressed
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
+datasets/downstream/molecule/prediction/property/MoleculeNet/MUV/train.csv filter=lfs diff=lfs merge=lfs -text
+datasets/downstream/molecule/prediction/property/MoleculeNet/Tox21/train.csv filter=lfs diff=lfs merge=lfs -text
+datasets/pretraining/molecule/translation/PubChem324k/pretrain.csv filter=lfs diff=lfs merge=lfs -text

datasets/downstream/molecule/prediction/property/MoleculeNet/BACE/test.csv

@@ -0,0 +1,153 @@
+SMILES,Text,Label
+O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]C[C@H](OCCC)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(CCCCC)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)CC)Cc1cc(F)cc(F)c1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1c2c(ccc1)[C@@]([NH+]=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(cnc1)C#CC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(CCCC1)C(C)(C)[C@@H]1C[C@@H](CCC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](Oc2ccccc2)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]C[C@H](OCc2ccccc2)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CN(Cc2ccccc2)C1=O,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N1C[C@@H]([NH2+]CC1)[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ccc(cc1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1ccnc1-c1cc(ccc1)C[C@H](NC(=O)[C@H](OC)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1cc2CC([NH+]=C(N[C@@H](C[C@H]3[C@H](SC=C3c3cn[nH]c3)CCC)C(=O)[O-])c2cc1)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1C[C@]2(N=C1N)c1cc(ccc1Oc1c2cc(OCC(C)C)cc1)-c1cncnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]Cc2c(C1)cccc2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1c2OC(C[C@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc3ccccc3)c2cc1CC(C)(C)C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)[C@@H]1CC(=O)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)[NH2+]CCCC)CC(C)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1cc(cc1)C[C@H](NC(=O)c1cc(nc(NC[C@H]2C[C@@H]2C)c1)N(S(=O)(=O)C)C)[C@@H]([NH3+])CCCC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)-c1oc(nn1)[C@]([NH3+])(Cc1ccccc1)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(C)c1c(cc(cc1C)[C@@]1([NH+]=C(N)C(=N1)C)c1cc(ccc1)-c1cncnc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@]1(CCc2n[nH]cc2C1)c1cc(ccc1)C(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2ncc(cc2[C@@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)[C@H](OC)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCCCNc2cc(cc(c2)C(=O)N[C@@H](Cc2cc1ccc2)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCc3cc(C2)ccc3)CC12CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)CC=1CCC=CC=1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(Cc2ccc(cc2)CN2C[C@@H](NC2=O)CCC)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1Cc2cc(cc(c2)C(=O)N[C@H](CCc2cc(C[C@]([NH3+])(C)C1=O)ccc2)c1ccccc1)-c1ccccc1C#N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N[C@@H](C[C@@H](CCCCCCCCC(=O)N(C)[C@H]1C)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CCCC(C)C)(C)C)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCCc3cc(C2)ccc3)CC12CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])COc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C(N[C@H](C(=O)[O-])C)[C@@H]1CCC[C@H]1[C@H](O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1c(cccc1OC)-c1cc(ccc1)[C@]1([NH+]=C(N2CC(F)(F)CN=C12)N)c1ccncc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C(N[C@H]([C@H](O)C[NH2+][C@H]1CC(Cc2nn(cc12)CC(C)(C)C)(C)C)Cc1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1cc(cc(Cl)c1NC(=O)C)CNC(NC(=O)Cn1c2cc(ccc2cc1)C#N)=N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(C)C(=N[C@@]12CC(Cc1c2cc(cc1)-c1cncnc1)(C)C)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](CCC(=O)N)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(OC)=O)C)C)Cc1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(CC[C@]12[N@H+](CCC2)CCC)[C@H](C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(-n2nccc2)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1cc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)[C@@H]1[NH2+]C(N(C)C1=O)(C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C(N)CC[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)[O-])C)C)CC1CCCCC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1C=C(N2CCCC2=O)C(=O)N(C=1)C1CCCC1)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1C[C@H](NC(=O)c2cc(cc(c2)[C@@H](O)[NH2+][C@H](C\C=C\C1)c1ccccc1)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+[NH+]=1[C@](N=C(C)C=1N)(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc([C@]2([NH+]=C(N)[C@@H]3[C@H](C2)C3)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(C(CCC)CCC)C[C@@H](NC(OCc1ccccc1)=O)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[N@@H+](C1)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S(=O)(=O)(N[C@@H]1C[C@H](C[C@@H](C1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)CC1CCCCC1)C(=O)N[C@H](C)C1CCCCC1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S1(=O)(=O)C[C@@H](Cc2cc(F)c3NCC4(CCC(F)(F)CC4)c3c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C(N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)[C@@H]1C[NH2+]C[C@]12CCCc1c2cccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S1(=O)(=O)C[C@@H](Cc2cc(C[C@@H]3N(CCC)C(OC3)=O)c(O)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S1C[C@H](NC(OC(C)(C)C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CSC\C=C\C1)[C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCCCC)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCCCC1)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O(C(=O)[C@H]1N(CCC1)C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)CCC(=O)N)CC1CCCCC1)CC(C)C)C)C)CC1CCCCC1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2[NH2+]CCC[C@@H]2SC\C=C\C1)C)[C@@H](O)C[C@H](C(=O)NCCCC)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C(NC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cc(ccc1)C(=O)[O-])c1nnn[n-]1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1ccc(cc1-c1cncnc1)[C@]1([NH+]=C(N)c2c1cccc2F)c1cc(ncc1)C(F)(F)F,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2nccc(c2c1)CC)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)[C@@]34N=C(OC4)N)cc2)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@]1([NH+]=C(N)CN(C)C1=O)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\C[C@H](NC2=O)c1ccccc1)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1ccccc1-c1scc(-c2ccc(OCCC)cc2)c1CC(=O)NC(=[NH2+])N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C1N[C@@H](C[C@@H](CCCCCCCC(=O)N[C@H]1C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C1N(C)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+s1c2c(nc1C)C(=[NH+][C@@]2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1ccccc1-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccc(Oc2ccc(cc2)C(=O)C)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)c2cc1)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Brc1cc(ccc1O)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C2CC2)[C@H]1O,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc(cc(Cl)c1NC(=O)C)C\N=C(\NC(=O)Cn1c2c(cccc2)cc1)/N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(C1)C(=O)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S(Oc1cc(cc(OCC(=O)NCCCCC[NH3+])c1)C(=O)N[C@H](C)c1ccc(F)cc1)(=O)(=O)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S(=O)(=O)(N(C)c1nc2CC[C@@H](CCc3cc(C[C@]([NH3+])(C)C(OCc(c1)c2)=O)ccc3)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S(=O)(=O)(CCCCC)c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1cc(N2C3(CC[NH+](CC3)Cc3ccc(NC(=O)C)cc3)C(=NC2=O)NC2CCCCC2)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(OC1)N)c1ccc(OC)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)[C@H](OC)C1)c1cc(ccc1)-c1cccnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1cc(ccc1OC)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)c1nc([nH]c1)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C(NC(=[NH2+])N)Cn1c(ccc1-c1ccccc1)-c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Brc1cc2c(S(=O)(=O)CC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O(Cc1ncccc1)c1ccc(cc1CNc1cccnc1N)-c1cc2[nH]ccc2cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O(C)c1cc(ccc1)-c1cc(ccc1)[C@@H]1C[C@@H]1C=1N=C(N)N(C)C(=O)C=1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc(ccc1)-c1cc(ccc1)[C@@]1(OCCC(=[NH+]1)N)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C1N(Cc2ccc(cc2)CNC(=O)Nc2ccc(cc2)C#N)C(N[C@@]1(CC(C)C)C)=N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)CC1)c1cc(ccc1)-c1cncnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NC1C2CC3CC1CC(C2)C3)CC)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+[nH]1c2cc(ccc2cc1)-c1cc(ccc1)CNc1cccnc1N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc(cnc1)-c1cc(ccc1)[C@@]12N=C(O[C@@H]1CCCC2)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccc(cc1)-c1cc(ccc1)C)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C1N(C)C(N[C@](C1)(C)[C@@H]1C[C@H]1c1ccccc1)=N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Brc1cc2c(SCC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S(=O)(=O)(Nc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O(C)c1cc(ccc1)-c1cc(ccc1)CCc1nc(N)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc2nc(n(c2cc1)CCCC(=O)N(C)C1CCCCC1)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C([O-])[C@@H](\[NH+]=C\1/NC(Cc2c/1cccc2)(C)C)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Brc1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S1CC[C@@](N=C1N)(C)c1ccc(OC)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+[nH]1c2cc(ccc2cc1)CCc1nc(N)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O1[C@@H]2COCC[C@@]2(N=C1N)c1cc(ccc1)-c1cncnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+[NH+]=1[C@](N=C(c2ccccc2)C=1N)(C)c1cc(ccc1)-c1cccnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+o1cccc1C[N@H+](Cc1cc(ccc1)CCc1cccnc1N)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+n1cccc(NCc2ccccc2)c1N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1ccc(cc1)CC1CC[NH2+]CC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccccc1)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+n1c2c(nc(N)c1N1CCCC1)cccc2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc(ccc1)CCc1cccnc1N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+n1ccc2c(cccc2)c1N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+n1c2c(ccc1N)cccc2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O1CC[NH+](CC1)CC(O)COc1cc(ccc1C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O=C1NC(=NC(=C1)CCC)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(CC(NC(OCn1nc(cc1C)C)=O)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCC(C)C)C)CC(C)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)C(O)C1[NH2+]CC(Oc2ccccc2)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N1CC([NH2+]CC1)C(O)C(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)Cc1cc(F)cc(F)c1)c1cc(ccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NC(C)C)C)CC(C)C)C(=O)NC(C)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1cc(sc1C1(NC(=[NH2+])N(C)C(=O)C1)C)-c1cc(cnc1)C#CC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)C(=O)c1ccccc1)-c1cc(ccc1)C#N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCCCCCNC(=O)CC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)CC(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ccc(NC(=O)C(CC([NH3+])C(NC(=O)c2cc(ccc2)C(=O)N(CCC)CCC)Cc2ccccc2)C)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1c2c(ccc1)C([NH+]=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C(F)F,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1cc(cc1C1(N=C(N)N(C)C(=O)C1)C)-c1cc(ccc1)C#N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1c(ccc1-c1cc(C#N)c(F)cc1)C12N=C(N)N(C)C(=O)C1CN(C2)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(C)c1cc(ccc1)CN1CC(NC1=O)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(C)C(=[NH2+])NC1(c1cc(ccc1)-c1cccnc1)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(c1cc2CN(C(CCC(=O)N(C)C3CCCCC3)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(C)C(=[NH2+])NC1(c1ccccc1)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1NC(CN1Cc1ccccc1)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C(NCC1CCCCC1)CCc1cc2c(nc1N)cccc2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C(N(C)C1CCCCC1)CCc1cc2c(nc1N)cccc2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes

datasets/downstream/molecule/prediction/property/MoleculeNet/BACE/valid.csv

@@ -0,0 +1,152 @@
+SMILES,Text,Label
+s1cc(cc1)-c1cc2c(nc(N)cc2)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Oc1ccc(cc1C1CCCCC1)CC[NH3+],"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCCCOc2cc(CC(NC(=O)c3cc(N4CCCC4=O)cc1c3)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)ccc2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cccnc2)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ncccc2)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]C2(CC2)c2cc(ccc2)C(C)C)ccc3)c1)CCC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(NC(=O)c2ncccc2)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(N4CCCC4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ccccc2)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2ncccc2)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@H](C\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C1CCCC1)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)CNc1ccccc1)Cc1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCOCC1)Cc1ccccc1)CC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1cncc1-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(Oc2cccnc2)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2c(cc(cc2)CC)C([NH2+]CC(O)C2NC(=O)C=3C=C(c4ncccc4)C(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(c1cc(cc(N2CCCC2=O)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc3c(COC3(C)C)cc2)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)C)c1cc(ccc1)C#CC1CC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1ccnc1-c1cc(ccc1)CC(NC(=O)C1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1cc(nc1)-c1cc(ccc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cn1)C([NH3+])(Cc1ccccc1)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COC\C=C/CCN(C)C2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)(=O)=O,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC\C(=N\O)\CC1)c1cc(ccc1)C(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1ccnc1-c1cc(ccc1)CC(NC(=O)[C@H]1OCCC1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ncccc2)CC12CCC2)CC(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2occn2)CC12CCC2)CC(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2ncc(cc2C([NH2+]CC(O)C2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2)CC(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ccc(cc1-c1cccnc1F)[C@@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCC(CC1)CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)CCc1ccccc1)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)CC(Cc2cc(OC3CCC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)N(CC2)C)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC(Cc1ccccc1)C(=O)C[NH2+]C1CCOCC1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)-c1ccccc1)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCCC2)N)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(c1ccccc1)c1nccc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C(=O)C1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCc2c1cc(OC)cc2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC(=O)NCC1)c1cc(ccc1)C(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCCCCCOCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2ncn(c2c1)CC)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCCCNc2cc(N3C=COC3)cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2noc(c2)CC(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccc(OC(F)(F)F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1oc(cc1)C([NH3+])(Cc1ccccc1)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C\C1CC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC2CC2)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C(NCc1ccccc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC1CCCCC1)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)C1CCCC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCCC1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(c1ccccc1)c1cc(cnc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1cc(cnc1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1cc(cc(Cl)c1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccc(OC)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C)Cc2cc3OCCOc3cc2)CC12CCC2)CC(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COCC2)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(CCC1)C(C)(C)C1CC(CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1cccnc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)CC(Cc2cc(OC3COC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCCCNc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(C23N=C(N)COCC2C3)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(nc2)CC)c1)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)CNc1ccc(OC)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)CC(Cc2cc(-c3n[nH]cc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1ccnc1-c1ccc(cc1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NOCC2)N)c1ccc(OC(F)(F)F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1cncc1CNC(=O)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3(CC2)CC3)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)C)c1ccccc1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C[NH+](C1)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ccncc2)CC12CCC2)CC(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2nnn(c2c1)CC)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(cnc1)C#N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1cc(cc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(CC2CC2)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)CCOC2)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)NC1)c1cc(ccc1)C(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)=C)c1cc(ccc1)C(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C)COC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S(C(C)C)C(NC(=O)C(C(C)C)CC(O)C1NC(=O)c2cc(N(S(=O)(=O)C)C)cc(c2)C(=O)NC(c2cc(COC1)ccc2)C)C(=O)NCc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C(NCc1nccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)C1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOCC1)c1cc(ccc1)C(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)c3c(C2)cccc3)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2nccn2C)CC12CCC2)CC(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C)COC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1cnc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1)C1CCCC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1nccnc1)c1ccncc1)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C1CCCC1)N,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2ncccc2)CC1)c1cc(ccc1)C(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1nc(C)c(OC)c(c1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)CC(Cc2cc(-c3occc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCC2)N)c1ccc(OC(F)(F)F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCCC2)N)c1ccc(OC(F)(F)F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)CC,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC1CCOCC1)Cc1ccccc1)(=O)=O,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)C1CC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2occ(c2c1)CC)Cc1ccccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O=C(NCc1cccnc1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O1CCOc2c1cc(cc2)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1nccnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+S1(=O)(=O)CC(Cc2cc(C3CC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C3C(C2)C3)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+O(C)c1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",Yes
+FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+s1cc(nc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCOCC1)c1cc(-n2nccc2)ccc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)CC1)c1cc(ccc1)C(C)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O(C)c1ccc(cc1C1CCCC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O1CCc2cc(ccc12)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1ccoc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1ccc(nc1)C(=O)Nc1cc(C2(Oc3c(cccc3)C(=N2)N)C)c(F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Oc1ccc(cc1-c1nccc(c1)C#CC)C1(N=C(C)C(=N1)N)C1CC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCCCC2)N)c1ccc(OC(F)(F)F)cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S1(=O)(=O)CC(Cc2cc(-c3ccoc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc2OCOc2cc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccncc1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S(=O)(=O)(N(Cc1ccccc1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1OCCC1,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No
+S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C,"BACE1 is an aspartic-acid protease important in the pathogenesis of Alzheimer's disease, and in the formation of myelin sheaths. Can this molecule bind to BACE1?",No

datasets/downstream/molecule/prediction/property/MoleculeNet/BBBP/test.csv

@@ -0,0 +1,205 @@
+SMILES,Text,Label
+CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CCC(=O)N(c1ccccc1)C2(CCN(CCc3sccc3)CC2)COC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN(C)c1cc(C2=NC(N)=NN2)ccn1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+IC1=C(N([H])[H])C=CC(C2=NC3=CC=C(O[H])C=C3S2)=C1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN(C)Cc1ccc(CSCCNC2=C([N+]([O-])=O)C(Cc3ccccc3)=CN2)o1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[Cl-].CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.[H+],"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN(C)Cc1oc(CSCCNC2C([N+]([O-])=O)=CC=N2)cc1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)/c4csc(N)n4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+O=C1N=CN=C2NNC=C12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC(=O)CCC(O)=O.FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCC5OCCCO5)CC4)c2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+O=C1Nc2ccccc2N1C3CCN(CCOc4ccccc4)CC3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1CCCC(C1)CN2c3ccccc3Sc4ccccc24,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C1CCN(CC1)C2(CCCCC2)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3[C@H](O)CN=CNc23,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+N[S](=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OCC[C@@H]1CCN(CC\C=C2/c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+OCCN1CCN(CC\C=C/2c3ccccc3COc4ccc(Cl)cc24)CC1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CCC1(C(=O)NCNC1=O)c2ccccc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Clc1ccc2N(C3CCN(CCCN4C(=O)Nc5ccccc45)CC3)C(=O)Nc2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+O=C1C=CNN=C1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[H+].[Cl-].Clc1ccc2Sc3ccccc3N(CCCN4CCC5(CC4)NC(=O)CS5)c2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)C(=O)c4ccccc14,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC[N+](C)(C)Cc1ccccc1Br.Cc2ccc(cc2)[S]([O-])(=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Cl].CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+O.COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c3cc(Cl)c(N)cc3OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[Br-].C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)c4ccccc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+FC1=CNC(=O)NC1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+N[S](=O)(=O)c1cc(C(O)=O)c(NCc2occc2)cc1Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Br-].C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1cc(cc(OC)c1OC)C(=O)N2CCOCC2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+OCC1OC(C(O)C1O)N2C=CC(=O)NC2=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC(C)N=C1C=C2N(c3ccc(Cl)cc3)c4ccccc4N=C2C=C1Nc5ccc(Cl)cc5,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC(COc1ccc2OC(=CC(=O)c2c1)C(O)=O)COc3cccc4OC(=CC(=O)c34)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+NC1CONC1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+NC(N)=NCCN1CCCCCCC1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+NNc1nncc2ccccc12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CCC(C)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC(=O)C1CCn2c1ccc2C(=O)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN(C)C1C2C(O)C3C(=C)c4c(Cl)ccc(O)c4C(=C3C(=O)C2(O)C(=O)\C(=C(N)/O)C1=O)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC[C@@H]1CC[C@@H](O1)n2cnc3C(=O)N=CNc23,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c5ccc(cc5)N(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4C[C@@H]13)N(C)C)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[Br-].CN(C)C(=O)Oc1ccc[n+](C)c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Br-].C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Cc1ccc(CC2=CN=C(NCCSCc3oc(cc3)C(C)(C)N)NC2=O)cn1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN1CCN2C(C1)c3ccccc3Cc4ccccc24,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(N)=O)NC(=O)c4ccc5ccccc5n4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Nc1ccc(cc1)[S](=O)(=O)Nc2ncccn2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Cc1noc(N[S](=O)(=O)c2ccc(N)cc2)c1C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN1CCN2C(C1)c3ccccc3Cc4cccnc24,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC/C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCCN(C)C)cc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[Na+].[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C([O-])=O)c3cscc3)C(=O)N2[C@H]1C([O-])=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+N[S](=O)(=O)Cc1noc2ccccc12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C[C@H]1O[C@@H](O[C@@H]\2C[C@@H]3O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C/C=C\C=C/C=C\C=C/C=C\C=C2)C[C@H](O)[C@H]3C(O)=O)[C@@H](O)[C@@H](N)[C@@H]1O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Ca++].NC1=NC(=O)C2=C(NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)N2C=O)N1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Nc1ccc(N=Nc2ccccc2)c(N)n1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(COc1ccccc1)N(CCCl)Cc2ccccc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN1CC[C@]2(C)[C@H]1N(C)c3ccc(OC(=O)Nc4ccccc4)cc23,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C[C@@H]1CC2=C(CCC(=O)C2)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@H]13,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC(C)(O/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)C[n+]3ccccc3)/c4csc(N)n4)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+NC1=C(F)C=NC(=O)N1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+NC(N)=NCC1COC2(CCCCC2)O1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4OC5COC(OC5C(O)C4O)c6sccc6)c7cc8OCOc8cc27,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+S=[P](N1CC1)(N2CC2)N3CC3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN[C@H](CC(C)C)C(=O)NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(O)=O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1OC(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)C(O)C(O)C1O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1ccc(C[C@H](N)C(=O)NC2[C@@H](O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.C1CCN(CC1)Cc2cccc(OCCCNc3sc4ccccc4n3)c2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Nc1ncnc2n(cnc12)C3OC(CO)C(O)C3O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+S=C(NC1CCCCC1)N2CCC(CC2)c3[nH]cnc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN1[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC(=O)C1=C\C(C=CC1=O)=N/Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+OC(C1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1C(CNC(=O)c2cscc2)CN=C(c3ccccc3F)c4ccccc14,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)scc2)CN1CCCC1)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+NC1=NC(=S)c2[nH]cnc2N1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCCCC2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)C(NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(F)ccc23,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1CCN(CC1)c2cc3N(C=C(C(O)=O)C(=O)c3cc2F)c4ccc(F)cc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)N3C(=O)Nc4ccccc34,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4.O[S](O)(=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC1CCCC1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CCN1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N3CCNCC3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Brc1ccc2NC(=O)CN=C(c3ccccn3)c2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)=C)c(O)c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CSc1ccc2Sc3ccccc3N(CCC4CCCNC4)c2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+NN1C=Nc2cc3ccccc3cc2C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN=C1CN(O)C(=C2C=C(Cl)C=CC2=N1)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Clc1ccc2OC(=O)Nc2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1C(=C(\O)Nc2cc(C)on2)/C(=O)c3ccccc3[S]1(=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COC(=O)[C@H]1[C@H](CC2CCC1N2C)OC(=O)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CC4)C5CC5)c2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1C(=C(/O)Nc2sc(C)cn2)/C(=O)c3ccccc3[S]1(=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1C(=C(/O)Nc2ccccn2)/C(=O)c3ccccc3[S]1(=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[S](O)(=O)=O.Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c4ccccc4)c2c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3[nH]c4ccc(N[S](C)(=O)=O)cc4c3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN1CCN(CC1)CC(=O)N2c3ccccc3C(=O)Nc4cccnc24,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4CCSc2c34)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)NC(NC2=O)=O)CN1CCCC1)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ncn2)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)N3C(=O)Nc4ccccc34,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+c1ccc2c(c(C(N[C@@H](CC)c3ccccc3)=O)c(OCCNC(Cc3c(cccc3)C(=O)O)=O)c(c3ccccc3)n2)c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+c1cc2c(c(OCCNC(Cc3ncccc3)=O)c(c3ccccc3)nc2cc1)C(N[C@@H](CC)c1ccccc1)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+c1cc2c(c(c(c3ccccc3)nc2cc1)OCCNC([C@@H]1CCCN1)=O)C(=O)N[C@@H](CC)c1ccccc1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)Cn1cncc1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCC1(C)CC(=O)NC1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc1cc2CCN(C)C3CC4(C=CC(=O)C=C4)c(c1O)c23,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC1=C2NC3=CC(=O)C=CC3=C2C=CN1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Cc1nccc2c1[nH]c3ccccc23,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-],"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes

datasets/downstream/molecule/prediction/property/MoleculeNet/BBBP/valid.csv

@@ -0,0 +1,205 @@
+SMILES,Text,Label
+CN1C(=C(\O)Nc2ccccn2)/C(=O)c3sccc3[S]1(=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN(C1CCCC[C@H]1N2CCCC2)C(=O)Cc3ccc(Cl)c(Cl)c3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CNC1(CCCCC1=O)c2ccccc2Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+OC(=O)C1=CC(=O)c2ccccc2N1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN(C)Cc1oc(cc1)CSCCNC=1NC=C(CN1)Cc1cnc(cc1)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+c1(nccc(c1)c1nc([nH]n1)N)N(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+n1(c(c2nc[nH]c2n(c1=O)C)=O)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC(C)N1CCC(CC1)N(C(=O)Cc2ccccc2)c3ccc(Cl)cc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+c1c2CCOc2c(cc1OC)CN[C@@H]1CCCN[C@H]1c1ccccc1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+c1(c(cc2n(ncc2c1)CCN)Cl)Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+Nc1nc(NC2CC2)c3ncn([C@@H]4C[C@H](CO)C=C4)c3n1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CCC1(CC)C(=O)NCC(C)C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN(C)N\N=C/1N=CN=C1C(N)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN1CCC(=CC1)c2ccccc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1CCC[C@H]1c2cccnc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC3CC3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(=O)CO,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Na+].CC1(C)SC2C(NC(=O)CSCC=C)C(=O)N2C1C([O-])=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)C34C[C@H]5C[C@H](CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2C(NC(=O)[C@H](NC(=O)C3=CNc4cccnc4C3=O)c5ccccc5)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NC(N5CCN(CCO)CC5)C(O)=O)C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3cn[nH]n3)c4ccc(O)cc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(O)=O)nn1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(N)C(=O)OC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)CSc4sc(C)nn4)c5ccccc5,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO\N=C(C(=O)NC1[C@H]2SCC(=C(N2C1=O)C(O)=O)\C=C/c3scnc3C)\c4csc(N)n4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3sccc3)C(=O)N12)CSc4[nH]ncn4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3nnnn3C)/c4csc(N)n4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO\N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3sc(CC(O)=O)c(C)n3)/c4csc(N)n4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@]1(NC(=O)C2S\C(S2)=C(\C(N)=O)C(O)=O)[C@H]3SCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3c(C)onc3c4ccccc4Cl)C2=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Cn1nnnc1SCC2=C(N3[C@H](SC2)C(NC(=O)[C@H](NC(=O)C4=CNC(=CC4=O)C)c5ccc(O)cc5)C3=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)C2=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COC1=C(N3C(SC1)C(NC(=O)C(N)C2C=CCC=C2)C3=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)Cn3nnc(C)n3)/c4csc(N)n4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC(=O)c3occc3)/c4csc(N)n4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)\C=C\SC3=NNC(=O)C(=O)N3CC=O)/c4csc(N)n4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO/N=C(C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(COC(C)=O)C[S]2=O)C(O)=O)/c3csc(N)n3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSc3snnc3)/c4csc(N)n4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Na+].CC(=O)OCC1=C(N2[C@@H](SC1)[C@@H](NC(=O)CC#N)C2=O)C([O-])=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C2=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)C1=C(O)[C@]2(O)[C@@H](Cc3c(C)c4ccc(C)c(O)c4c(O)c3C2=O)[C@@H](N)C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3OC4=C(C)C(=O)C(=C(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)C4=Nc23)N)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCC(C(=O)NC\C=C\C=C(/C)C(OC)C(C)C1OC(\C=C\C=C\C=C(/C)C(=O)C2=C(O)N(C)C=CC2=O)C(O)C1O)C3(O)OC(\C=C\C=C\C)C(C)(C)C(OC4OC(C)C(OC5OC(C)C(OC)C(O)C5OC)C(OC)C4O)C3O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Cl].CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)CC3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](OC5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2.CO[C@H]8CC(O[C@@H](C)[C@@H]8O)O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]/%10[C@@H](C)/C=C/C=C/%11CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)OC%13C[C@@H](C\C=C%10C)O[C@@]%14(CC[C@H](C)[C@H](O%14)C(C)C)C%13)[C@]%11%12O)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@@H](OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN(C)CCN(C)CNC(/O)=C/5C(=O)[C@H]([C@@H]6C[C@H]7C(=C(O)c8c(O)cccc8[C@@]7(C)O)C(=O)[C@]6(O)C5=O)N(C)C)C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)C(Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C(C)(C)Oc3ccc(Cl)cc3)c4ccccc4)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Na].CO[C@]1(NC(=O)CSC(F)(F)F)[C@H]2OCC(=C(N2C1=O)C(O)=O)CSc3nnnn3CCO,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)[C@H]3CCCO3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N=Cc3occc3)c4ccc(O)cc4)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)CC(OC(=O)c1occc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)N[C@@H](C(=O)N1[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+O.C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(O)=O)SCCN=CN,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(C)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1=C(COC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)OC(=O)O1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CNCC[C@@H](O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OC)[C@H](C)[C@@H](O)[C@]1(C)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+O.N[C@@H](C(=O)NC1C2CCC(=C(N2C1=O)C(O)=O)Cl)c3ccccc3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCCCc1nc(Cl)c(CO)n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+O.O.O.C[C@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=C3C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)[S](C)(=O)=O)c4ccccc4)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCC(=O)OC1CC(=O)OC(C)C\C=C\C=C/C(O)C(C)CC(CC=O)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](OC(=O)CC)[C@@H](C)O3)[C@@H]([C@H]2O)N(C)C)C1OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@@]12[C@H](COC(N)=O)C3=C(N1C[C@@H]4N[C@H]24)C(=O)C(=C(N)C3=O)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@]1(NC(=O)C(C(O)=O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(O)=O)CSc4nnnn4C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+]([O-])=O)C(=O)OCCN(C)Cc3ccccc3)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3C(=O)C(=C(O)Oc3c2C)NC(=O)c4ccc(O)c(CC=C(C)C)c4)OC1(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COC1CC(OC(C)C1O)O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)NC(C(=O)[NH+]1[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccc(O)cc4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO\N=C(C(=O)NC1[C@H](C)N(OCC(O)=O)C1=O)\c2csc(N)n2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC(C5)C(O)=O)C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCNC(C(=O)NC5C6SC(C)(C)C(N6C5=O)C(O)=O)c7ccccc7)C1=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)SC2C(N([C@H](C(=O)NC(=O)CN)c3ccccc3)C(=N)c4ccncc4)C(=O)N2C1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)C3=CC=C(NC3=O)c4ccc(cc4)[S](=O)(=O)N(CCO)CCO)c5ccc(O)cc5)C(=O)N2[C@H]1C([O-])=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC3=CN=C(NC3=O)Nc4ccc(cc4)[S](N)(=O)=O)c5ccc(O)cc5)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Cc1cnn(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4c(Cl)cccc4Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(O)=O)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O)NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCN(CC)C(C)=NN=Cc1c(O)c2c3C(=O)C4(C)OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)Nc1c(O)c2c(O)c(C)c3O4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCN(CC)c1sc2c3NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]4(C)Oc5c(C)c(O)c(c3O)c(c2n1)c5C4=O)/C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COC1C=COC5(C)Oc4c(C)c(O)c3c(O)c(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C)c(C=NN2CCN(C)CC2)c(O)c3c4C5=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=C(NC(=O)C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)\C)C(=C/NN5CCN(CC5)C6CCCC6)\C(=O)c4c3C2=O)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)/C)c5n6ccc(C)cc6nc5c4c3C2=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Na+].C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C([O-])=O)COC(N)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)N(C)C)c6c(O)c7C(=O)c8c(O)cccc8C(=O)c7c(O)c6[C@H]1O[C@H]9C[C@@H]([C@H](O)[C@H](C)O9)N(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)c5ccccc5)C(=O)N2[C@H]1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COC1CCCC2C3C(C(C)O)C(=O)N3C(=C12)C([O-])=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COCOC(=O)C1N2C(SC1(C)C)C(N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccccc4)C2=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1C2CC(OC(C)=O)\C=C\C(=C\CC(O)/C=C/C(=C/C(NC(=O)C(C)=O)C(C)(C(=O)O2)C1=O)C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+COC1C(O)CC(=O)OC(C)C\C=C\C=C\C(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(O)=O)SC3CC[S](=O)C3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O.CC4(C)[C@@H](N5[C@@H](CC5=O)[S]4(=O)=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C/[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)/C)OC)[C@H](C[C@H]4C)OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)[S]1(=O)=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@@H](C(O)=O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CO[C@]1(NC(=O)C(C(O)=O)c2cscc2)[C@H]3SC(C)(C)[C@@H](N3C1=O)C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC1(C)SC2C(NC(=O)CSc3ccccc3)C(=O)N2C1C(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CCCC[C@@H]1CC(=O)[C@]2(O)O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O1,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+CC(C)C1OC(=O)C2=CCCN2C(=O)c3coc(CC(=O)CC(O)\C=C(C)/C=C\CNC(=O)\C=C/C1C)n3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+Oc1ccc(cc1)/C=C([N+]#[C-])/C(=C/c2ccc(O)cc2)[N+]#[C-],"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[Cl-].COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)/C(C)=N/NC(=O)c6ccccc6.[H+],"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",No
+[C@@]3(C1=CC=CS1)(N2CCCCC2)[C@H](CCCC3)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C([C@@H](C(CC1)OC(C)=O)Br)[C@@H](C2)Br)C)CC3)CC[C@@H]4[C@@H](CCCC(C)C)C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C2=C(CN(C(=C(SC(=O)C1=CC=CO1)\CCOC(=O)COC(=O)C)/C)C=O)C(=NC(=N2)C)N,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C2=C(CC(C(NCC(OCC1=CC=CC=C1)=O)=O)CSC(C)=O)C=CC=C2,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@H]23OC1=C(OC(=O)C)C=CC6=C1C25C4(C[C@@H](C3(OC)C=C4)[C@](O)(CCC)C)C(N(CC5)C)C6,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC(=CC=C1OCC(OCCNC23CC4CC(C2)CC(C3)C4)=O)Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=NC(=NC=C1)N5CCN(CCNC(C23CC4CC(C2)CC(C3)C4)=O)CC5,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C3C2=C(C=C1O)C=CC=C2CC(C3)N(CCC)CCC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@@H]12C4([C@@H](CCC1[C@H]3C(CC2=O)(C(CC3)C(=O)CO)C)C[C@H](O)CC4)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)CC2=O)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC14C5(C(CC1C3C(C2(C(=CC(=O)CC2)CC3)C)CC4)OC(O5)(C)C)C(C)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[H+].C4=C3OCC(N(CCCCN1C(=O)CC2(CC1=O)CCCC2)CCC)CC3=C(OC)C=C4.[Cl-],"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC=CC3=C1C2(C(NC(=O)CC2)=O)CCC3=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C([N](C(=C1C=O)C)CCNC(C)=O)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC=C3C2=C1C(N(CC(O)=O)C(C2=CC=C3)=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@H]24C([C@@]1(O[C@@](O[C@@H]1C2)(C3=CC=CC=C3)C)C(=O)CO)(C[C@H](O)[C@@]5(F)C4CCC6=CC(=O)C=CC56C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC6(O5)CCCC6)C)C(COC(C)=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@H]4(CC3C2=C1C(=C[N](C1=CC=C2)C(C)C)CC3N(C4)C)C(NC5CCCCC5)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C3=C(C(C1=CC=C(C=C1)F)CCCN2CCN(C(NCC)=O)CC2)C=CC(=C3)F,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C(C=CC=C1N2C(C=CC=C2)=O)N,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C3=C(CCN1CCC(CC1)(C2=CC=CC=C2)C(OCC)=O)C=CC(=C3)N,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC(=CC=C1C(N2C(CCC2)=O)=O)OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+COc2cc1oc(=O)c(C)c(C)c1cc2OCCCN3CCN(CC3)c4ccccc4OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C4C(=CC=C1OCCCCN3CCN(C2=CC=CC(=C2Cl)Cl)CC3)CCC(N4)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C(O)C(O)C1OC(=C(O)C1=O)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC(=CC5=C1N(C4CCN(CC3OC2=C(C=CC=C2)OC3)CC4)C(N5)=O)Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC(=CC=C1[S](N2CC3CCC(C2)CC3)(=O)=O)N,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC(=CC=C1C(CCCN2CC3N(CC2)CCC3)=O)F,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C3=C(C(O)(C1=CC=CC=C1)C2CCNCC2)C=CC=C3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+O=C1NCCN1C4CCN(CCC3COc2ccccc2O3)CC4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC=CC2=C1C3N(CC2)CCNC3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC=CC2=C1[N]3C(=C2)CNCCC3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CN(CCc2cc3cccc4CCc1ccccc1n2c34)Cc5ccccc5,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@H]13[C@H](C[C@@H]1C2=CC=C(F)C=C2)CN(C3)CCN4C(=O)C5=C(NC4=O)C=CC=C5,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC=CC=C1CC2=NC3=C([N]2CCN(CCO)CC)C(N(C)C(N3C)=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC=CC3=C1N=C([N]2C(=NC(=N2)C)C3)N4CCN(C)CC4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C(C1(CC(NC(C1)=O)=O)C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C2=C(CN(C(=C(SC(=O)C1=CC=CC=C1)/CCO[P](=O)(O)O)/C)C=O)C(=NC(=N2)C)N,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C4=C(C2=C1C3=C(SC1=NC(=O)CN2)CCCC3)C=CC=C4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C3=C(C(SC(/CCOC(C1=CC=CC=C1)=O)=C(N(CC2=C(N=C(N=C2)C)N)C=O)/C)=O)C=CC=C3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[Cl].C1=CC=CC2=C1[N](C=C2CCC3=CC=NC=C3)CC4=CC=CC=C4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@H](O)(/C=C/C1=C(C3=C(OC12CCCC2)C=CC=C3)C4=CC=C(F)C=C4)C[C@H](O)CC(OCC)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(OC(C5=CC=CC=C5)=O)C(CO)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+O=C2CC1(CCCC1)CC(=O)N2CCNCC4COc3ccccc3O4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C(C2C1C(NC(N1)=O)CS2)CCCC(O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+S1[C@H]4N(CC1(C2CN3[C@H](S2)CC3=O)O)C(C4)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC=CC2=C1C4=C([NH]2)CN3CCN(CC3C4)CCCC(C5=CC=C(C=C5)F)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=NC(=NC(=C1CN(C(=C(SSC(=C(\C)N(C=O)CC2=C(N)N=C(C)N=C2)/CCOC(=O)C3=CC=CC=C3)/CCOC(=O)C4=CC=CC=C4)\C)C=O)N)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C(C3=C(N=C1N2CCN(CC)CC2)CCCCCC3)C4=CC=C(F)C=C4,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC(=CC2=C1NC(=O)OC2(C)C)Br,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@]1(O)(C[C@@H]4N(CC1)C[C@@H]2C5=C(CCC3=CC=CC=C23)C=CC=C45)C(C)(C)C.[H+].[Cl-],"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@]235[C@]([C@H](N(CC1CCC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC12C(C(CC1=O)CC2)(C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C(Cl)C=CC2=C1C(N(CC(=O)N2C)C(N)=O)C3=CC=CC=C3,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+O=C(C4N(C12CC3CC(C1)CC(C2)C3)CC4)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC=CC2=C1CN(CC(N)=O)C(O2)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=CC(=CC=C1C3CN(CC(N2CC(NCC2)=O)=O)C(C3)=O)Cl,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+OC1OC(COCCOC(O)C(Cl)(Cl)Cl)C(OC2OC(COCCOCCOC(O)C(Cl)(Cl)Cl)CC(OC(O)C(Cl)(Cl)Cl)C2O)C(OCCOCCOC(O)C(Cl)(Cl)Cl)C1O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@@H](/C=C/C1=C(N=C(C(=C1C2=CC=C(C=C2)F)COC)C(C)C)C(C)C)(C[C@H](CC(O)=O)O)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+CC1=CC(=NNC1=O)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@@H]2(OC1O[C@@H](O[C@@H]1[C@H]2O)C(Cl)(Cl)Cl)[C@H](O)CO,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C2C(=CC=C1)C(C=C(O2)C(O)=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4O[C@H](O5)C6CCCCC6)C)C(COC(C(C)C)=O)=O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C(SC2=C1C(=NCC3=NN=C([N]23)C4CCCCC4)C5=CC=CC=C5Cl)Br,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)COC(=O)C)(CC(O)[C@@]4(F)C3CC(=C5C4(CCC(=C5)OCCCl)C)C#N)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@@]1([C@H](C2CCC1CC2)NC(C)C)(C3=CC(=C(C=C3)Cl)Cl)O,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C(C(=C(C=C1\C=C\C(N2CCCCCCC2)=O)OC)OC)OC,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C(Cl)C=CC(=C1C(C2=C(C=CC=C2)Cl)=O)N(C(CNC3CC3)=O)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+[C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5OC(O[C@@]45C(=O)COC(=O)C6CC6)(C)C)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes
+C1=C(C#N)C=CC3=C1C4=C(C2=C(C=CC=C2)S3)CCN(CC4)C,"In general, molecules that passively diffuse across the brain blood barrier have the molecular weight less than 500, with a LogP of 2-4, and no more than five hydrogen bond donors or acceptors. Can this molecule pass brain blood barrier?",Yes

datasets/downstream/molecule/prediction/property/MoleculeNet/ESOL/test.csv

@@ -0,0 +1,114 @@
+SMILES,Text,Label
+OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.77
+Cc1occc1C(=O)Nc2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.3
+c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-7.87
+c1ccsc1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.33
+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.29
+COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.42
+O=C1CCCN1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,1.07
+CCC1(C(=O)NCNC1=O)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.64
+O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.59
+ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.9
+N(c1ccccc1)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.5
+CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.15
+O=C2NC(=O)C1(CCC1)C(=O)N2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.65
+COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.76
+CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.17
+O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.81
+OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.93
+NC(=O)c1cnccn1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.67
+O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.38
+CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.49
+CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.88
+c1ccc2c(c1)c3cccc4cccc2c34,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.0
+CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.07
+C1OC1c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.6
+c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl),Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.43
+OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.23
+c1ccc2cnccc2c1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.45
+C1Cc2ccccc2C1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.04
+O=C2NC(=O)C1(CC1)C(=O)N2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.89
+Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.95
+CSc1nnc(c(=O)n1N)C(C)(C)C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.25
+Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.01
+CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.65
+CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.13
+CCC1(CCC(=O)NC1=O)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.34
+CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-8.6
+Cc1ccccc1n3c(C)nc2ccccc2c3=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.92
+C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-7.32
+O=c1[nH]cnc2nc[nH]c12,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.3
+COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.57
+c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-8.8
+Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.19
+Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.09
+Cc1c2ccccc2c(C)c3ccc4ccccc4c13,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-7.02
+OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.37
+CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.09
+CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.28
+CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.58
+OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.41
+c1cnc2c(c1)ccc3ncccc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.68
+COc1ccc(cc1)C(O)(C2CC2)c3cncnc3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.6
+c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-8.23
+O=C(Nc1ccccc1)Nc2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.15
+o1c2ccccc2c3ccccc13,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.6
+CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.59
+CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.01
+CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.7
+CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.88
+CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.78
+Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.4
+OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.84
+CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.47
+Nc1nccs1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.36
+CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.35
+CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.87
+CC1=C(SCCO1)C(=O)Nc2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.14
+CC(=O)Nc1nnc(s1)S(N)(=O)=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.36
+ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.31
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.4
+C1SC(=S)NC1(=O),Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.77
+Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.08
+ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.26
+ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-7.28
+CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.24
+OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.24
+OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.57
+CCN2c1ccccc1N(C)C(=O)c3ccccc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.75
+CCOC(=O)c1cncn1C(C)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.74
+c2ccc1ocnc1c2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.16
+c2ccc1[nH]nnc1c2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.78
+Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-7.32
+CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-8.0
+O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.84
+Nc1cc(nc(N)n1=O)N2CCCCC2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.99
+c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-8.49
+C1Cc2cccc3cccc1c23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.63
+Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.82
+CC1=C(CCCO1)C(=O)Nc2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.56
+CNC(=O)Oc1ccccc1C2OCCO2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.57
+C1N(C(=O)NCC(C)C)C(=O)NC1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.15
+CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.59
+CC1CCCCC1NC(=O)Nc2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.11
+O=Cc2ccc1OCOc1c2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.63
+CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.09
+OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.85
+OC(C(=O)c1ccccc1)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.85
+CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.51
+c1ccc2c(c1)sc3ccccc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.38
+CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O),Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.48
+c1ccc(cc1)c2ccc(cc2)c3ccccc3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-7.11
+Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.68
+CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.16
+COc2c1occc1cc3ccc(=O)oc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.66
+ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.19
+Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.45
+CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.95
+CCN2c1ccccc1N(C)C(=S)c3cccnc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.71
+CC1CO1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.59
+C1=Cc2cccc3cccc1c23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.96
+c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-8.7
+Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.9
+Cc1cc(=O)[nH]c(=S)[nH]1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.44
+c1cc2ccc3cccc4ccc(c1)c2c34,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.18

datasets/downstream/molecule/prediction/property/MoleculeNet/ESOL/valid.csv

@@ -0,0 +1,114 @@
+SMILES,Text,Label
+COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.8
+Cc1cccc2c1Cc3ccccc32,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.22
+CC1(C)C2CCC1(C)C(=O)C2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.96
+CC(C)C1CCC(C)CC1=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.35
+CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.46
+Oc2ccc1CCCCc1c2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.99
+O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.04
+c1ccnnc1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,1.1
+CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.7
+Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.09
+CC12CCC(CC1)C(C)(C)O2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.64
+CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.66
+CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.16
+O=C1CCCCC1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.6
+CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.35
+Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-7.28
+Nc1ncnc2nc[nH]c12,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.12
+CCN(CC)C(=O)CSc1ccc(Cl)nn1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.72
+CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.33
+CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.36
+Nc1nc[nH]n1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,0.52
+O2c1ccccc1N(C)C(=O)c3cccnc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.67
+C1c2ccccc2c3ccccc13,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.0
+Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.8
+C1CCc2ccccc2C1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.37
+CC1(C)CON(Cc2ccccc2Cl)C1=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.34
+CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.4
+FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.05
+OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.8
+O=C1NC(=O)C(=O)C(=O)N1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.25
+CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.12
+CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.8
+c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-9.02
+c1c(OC)c(OC)C2C(=O)OCC2c1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.9
+CN(C)C(=O)NC1CC2CC1C3CCCC23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.17
+c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-9.33
+O=c1[nH]cnc2[nH]ncc12,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.27
+OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.38
+CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.29
+C1CC=CC1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.1
+C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O),Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.99
+CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.54
+CC1(C)C2CCC1(C)C(O)C2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.32
+COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.64
+CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.27
+c1cC2C(=O)NC(=O)C2cc1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.93
+c1ccc2c(c1)cnc3ccccc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.78
+Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.91
+COc2c1occc1c(OC)c3c(=O)cc(C)oc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.02
+c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-8.0
+c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.7
+c2ccc1nc(ccc1c2)c4ccc3ccccc3n4,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.4
+CC2(C)C1CCC(C)(C1)C2=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.85
+c1ccc2c(c1)[nH]c3ccccc32,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.27
+O=C1CCC(=O)N1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,0.3
+CCN2c1ncccc1N(C)C(=S)c3cccnc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.63
+c1ccc2cc3cc4ccccc4cc3cc2c1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-8.6
+O=C2NC(=O)C1(CCCCC1)C(=O)N2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.06
+CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.38
+C1c2ccccc2c3cc4ccccc4cc13,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-8.04
+O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.93
+NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.59
+CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.93
+c1ccc2c(c1)c3ccccc3c4ccccc24,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.73
+CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.95
+O=C2NC(=O)C1(CCCCCC1)C(=O)N2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.17
+NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.05
+CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.78
+c2ccc1[nH]ncc1c2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.16
+CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.31
+Nc2nc1[nH]cnc1c(=O)[nH]2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.58
+CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.74
+OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.93
+c2ccc1NCCc1c2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.04
+Nc1nc(O)nc2nc[nH]c12,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.4
+OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.45
+CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.69
+COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.88
+C1C=CCC=C1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.06
+Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.02
+CC12CCC(CC1)C(C)(C)O2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-1.74
+Cc2cccc3sc1nncn1c23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.07
+O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.68
+O=C2NC(=O)C1(CCCC1)C(=O)N2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.35
+ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.8
+CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.88
+C1CCC2CCCCC2C1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.19
+c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-7.8
+O=C1NCCN1c2ncc(s2)N(=O)=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.22
+C1c2ccccc2c3ccc4ccccc4c13,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.68
+N(=Nc1ccccc1)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.45
+OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,0.79
+CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.41
+C2c1ccccc1N(CCF)C(=O)c3ccccc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.8
+c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.94
+CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.17
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.86
+COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.74
+C1CCC=CCC1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.18
+COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.25
+O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.46
+O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.98
+Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.62
+O=C(c1ccccc1)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.12
+N(Nc1ccccc1)c2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.92
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.61
+Cc1cc(no1)C(=O)NNCc2ccccc2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.46
+CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-4.63
+O=C1c2ccccc2C(=O)c3ccccc13,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-5.19
+CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-2.28
+O=C1NC(=O)C(=O)N1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-0.4
+COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-6.24
+NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,Solubility (logS) can be approximated by negative LogP -0.01 * (MPt – 25) + 0.5 . What is the logS of this molecule?,-3.45

datasets/downstream/molecule/prediction/property/MoleculeNet/FreeSolv/test.csv

@@ -0,0 +1,66 @@
+SMILES,Text,Label
+CCc1cnccn1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.45
+c1ccc2c(c1)CCC2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-1.46
+C1CCCC(CC1)O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.48
+COC(=O)C1CC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.1
+Cc1cccc(c1C)Nc2ccccc2C(=O)O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-6.78
+C1CNC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.56
+CCNc1nc(nc(n1)Cl)NCC,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-10.22
+c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-16.43
+CN1CCNCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.77
+C1C=CC=CC=C1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-0.99
+c1ccc2c(c1)Cc3ccccc3C2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.78
+c1cc2cccc3c2c(c1)CC3,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.15
+c1cnc[nH]1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.63
+CC1(Cc2cccc(c2O1)OC(=O)NC)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.61
+CN1CCOCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-6.32
+Cn1cnc2c1c(=O)n(c(=O)n2C)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-12.64
+C1CCNCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.11
+c1ccc2c(c1)ccc3c2cccc3,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.88
+CC(C)Cc1cnccn1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.04
+C1CC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",0.75
+Cn1ccnc1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-8.41
+CN1CCN(CC1)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.58
+C1=CC(=O)C=CC1=O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-6.5
+c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-18.06
+CC(=O)N1CCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.8
+COP(=S)(OC)SCn1c(=O)c2ccccc2nn1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-10.03
+CCNc1nc(nc(n1)SC)NC(C)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.65
+C1CCC(=O)C1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.7
+C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.55
+c1ccc2cc3ccccc3cc2c1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.95
+C1CC[S+2](C1)([O-])[O-],"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-8.61
+Cc1c[nH]c2c1cccc2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.88
+Cc1cccs1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-1.38
+C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.44
+Cn1cccc1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.89
+CC1=CC(=O)CC(C1)(C)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.18
+CN(C)CCOC(c1ccccc1)c2ccccc2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.34
+c1ccc(cc1)Oc2ccccc2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.87
+CN1CCCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.88
+C=C(c1ccccc1)c2ccccc2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.78
+c1ccc-2c(c1)Cc3c2cccc3,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.35
+c1ccc(cc1)Cn2ccnc2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.63
+CC(=O)C1CC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.61
+c1cc[nH]c1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.78
+CN(C)CCC=C1c2ccccc2CCc3c1cccc3,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.43
+C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-10.78
+C1CNCCN1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.4
+CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.74
+Cc1cnccn1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.51
+C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.01
+c1ccc2c(c1)cccn2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.72
+c1ccsc1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-1.4
+CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.45
+C1(C(C(C1(F)F)(F)F)(F)F)(F)F,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",3.43
+C1COCCN1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.17
+C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.23
+C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.82
+Cc1c[nH]cn1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-10.27
+CC1=CC(=O)[C@@H](CC1)C(C)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.51
+CCNc1nc(nc(n1)SC)NC(C)(C)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-6.68
+c1cc2ccc3cccc4c3c2c(c1)cc4,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.52
+c1ccc2c(c1)C(=O)NC2=O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.61
+C1CC=CC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",0.56
+C1CCNC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.48
+C1COCCO1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.06

datasets/downstream/molecule/prediction/property/MoleculeNet/FreeSolv/valid.csv

@@ -0,0 +1,65 @@
+SMILES,Text,Label
+C[C@@H]1CCCC[C@@H]1C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",1.58
+c1ccc2cc(ccc2c1)O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-8.11
+c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.56
+c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-14.21
+c1c(c(=O)[nH]c(=O)[nH]1)Br,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-18.17
+c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.84
+CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.73
+C1CCOCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.12
+c1c(=O)[nH]c(=O)[nH]c1Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-15.83
+c1ccc2c(c1)Oc3ccc(cc3O2)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.1
+C1CCC=CC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",0.14
+c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.15
+c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.53
+c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.05
+Cc1ccc2cc(ccc2c1)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.63
+CC1=CCCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",0.67
+c1c(c(=O)[nH]c(=O)[nH]1)I,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-18.72
+C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-20.52
+c1ccc2ccccc2c1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.4
+c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.67
+CC1CCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",1.59
+C[C@H]1CCCO1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.3
+CNC(=O)Oc1cccc2c1cccc2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.45
+c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.53
+c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-11.85
+Cc1cc(c2ccccc2c1)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.47
+C1CCCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",1.23
+c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.81
+C1CCC(CC1)N,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.59
+CC1CCCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",1.7
+C[C@H]1CC[C@@H](O1)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.92
+Cc1cc2ccccc2cc1C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.78
+CC1=CC[C@H](C[C@@H]1O)C(=C)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.44
+C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-25.47
+c1ccc2c(c1)Oc3ccccc3O2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.15
+COC(=O)C1CCCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.3
+c1ccc2c(c1)Oc3cccc(c3O2)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.52
+c1ccc2c(c1)cccc2N,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.28
+CC1CCC(CC1)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",2.11
+C1CCC(CC1)O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.46
+C1CCC(C1)O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-5.49
+c1c(c(=O)[nH]c(=O)[nH]1)F,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-16.92
+Cc1ccc(c2c1cccc2)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.82
+c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.37
+c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-15.46
+CCc1cccc2c1cccc2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.4
+c1ccc2c(c1)cccc2O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.67
+c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.44
+CC(=O)C1CCCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.9
+c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.71
+C1CCOC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.47
+CCCCCC1CCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",2.55
+C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-10.21
+CCCC1CCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",2.13
+Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-11.14
+C1CCCC1,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",1.2
+c1ccc2cc(ccc2c1)N,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-7.47
+C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-3.2
+c1c(c(=O)[nH]c(=O)[nH]1)Cl,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-17.74
+CC(=C)[C@H]1CCC(=CC1)C=O,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-4.09
+c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-11.53
+Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-9.41
+Cc1cccc2c1cccc2,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-2.44
+CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C,"The free energy of hydration can be approximated by ΔG_hyd = ΔG_solv,soln - ΔG_solv,gas + RT ln (10^(-pKa)). Can you tell me the free energy of hydration (by using the negative pka) of this molecule, predicted by using ΔG_solv and negative pka?",-6.48

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