Datasets:

Derify
/

augmented_canonical_druglike_QED_43M

smiles string	canonical_smiles string
CCC(CC)(CNC(=O)C1=CC(=C(C=C1)Br)Cl)N	CCC(N)(CC)CNC(=O)c1ccc(Br)c(Cl)c1
CS(=O)(=O)[N-]C1=CC=CC(=C1)C=CC2=C3C=C[O+]=C3CCC4=CC=CC=C42	S(C)([N-]c1cc(ccc1)C=CC1=C2C=C[O+]=C2CCc2c1cccc2)(=O)=O
CC(C)(C)OC(=O)NC1CN(CCC1O)CC2CN3C(=O)C=CC4=NC=C(C2=C43)F	O=c1ccc2c3n1CC(CN1CCC(O)C(NC(OC(C)(C)C)=O)C1)c3c(F)cn2
CCN1C=C(C=N1)C2=CC(=C(C=C2)C)F	CCn1cc(-c2ccc(C)c(F)c2)cn1
CCC(C)CC(=O)C1=CC(=C(C=C1)F)Cl	CCC(C)CC(=O)c1ccc(F)c(Cl)c1
CNC1CCSCC2=C(C=CC(=C12)OC)Br	CNC1CCSCc2c(Br)ccc(OC)c21
CC(C)N1C(=NN=C1S(=O)(=O)N)CC2=CC(=CC=C2)OC	n1c(n(c(Cc2cccc(c2)OC)n1)C(C)C)S(=O)(N)=O
C1=CC(=CC=C1C(F)(F)F)NC(=O)C2=COC=C2	FC(F)(F)c1ccc(cc1)NC(=O)c1cocc1
CC(C)C(CCO)NC(=O)NC1=CC=NN1C	CC(C)C(CCO)NC(=O)Nc1ccnn1C
CCC(CC)NC(=O)N(C)CCOC1=CC=C(C=C1)Cl	CCC(CC)NC(=O)N(C)CCOc1ccc(Cl)cc1
CC(C)(C)OC(=O)N1CCC2=C(C1)C3=CC(=C(C=C3N2)OC)OC	COc1cc2[nH]c3c(c2cc1OC)CN(C(=O)OC(C)(C)C)CC3
CC(=C1CNC1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O	CC(C(=O)Nc1ccc(Br)cc1C(=O)O)=C1CNC1
C1CC2CN(C(N2C1)C3=CC=CC=C3)C(=O)C4=CC(=C(C=C4)F)F	O=C(c1ccc(F)c(F)c1)N1CC2CCCN2C1c1ccccc1
CCCNC(=O)CNC(=O)C(C)(C)OC1=CC=C(C=C1)Cl	CCCNC(=O)CNC(=O)C(C)(C)Oc1ccc(Cl)cc1
CN1C=C(C=C1CO)S(=O)(=O)NC2=C(C=CC(=C2)F)F	Cn1cc(S(=O)(=O)Nc2cc(F)ccc2F)cc1CO
CC1=CC=C(C=C1)OCC(=O)NCC2CCCCC(=O)N2	Cc1ccc(OCC(=O)NCC2CCCCC(=O)N2)cc1
CC1=C(N=C(N=C1NC2CCNCC2)C3=CC=NC=C3)C	Cc1nc(-c2ccncc2)nc(NC2CCNCC2)c1C
CC(CN(C)C1=C(C=CC=C1F)F)N	CC(N)CN(C)c1c(F)cccc1F
C1=CC=C(C=C1)CC(CC(=O)O)C(O)SCC2=CC=CC=C2	O=C(O)CC(Cc1ccccc1)C(O)SCc1ccccc1
CC1=C(C(=NO1)C)CN2C(=O)C(OC3=C2N=C(C=C3)N)C(C)C	Cc1noc(C)c1CN1C(=O)C(C(C)C)Oc2ccc(N)nc21
CCN1CCN(CC1)C2CCN(C2)CC(C)C	C(N1CCC(C1)N1CCN(CC1)CC)C(C)C
C1COCCN1C(CNC(=O)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F	C(=O)(NCC(N1CCOCC1)c1ccc(cc1)F)c1ccc2OCOc2c1
C1CC(C1)C2=CC=CC=C2C3=CC=C(S3)C(=O)O	O=C(O)c1ccc(-c2ccccc2C2CCC2)s1
COC1=CC=CC=C1CNCCC(=O)NC2=CC=C(C=C2)F	COc1ccccc1CNCCC(=O)Nc1ccc(F)cc1
CC1CN(CC(O1)(C)C)C(CN)C2=C(C=CC(=C2)Br)F	CC1CN(C(CN)c2cc(Br)ccc2F)CC(C)(C)O1
CC(C)N(CC1=CC=CC=C1)C2=CN=NC(=N2)NCC3=CC=CC=N3	c1ccccc1CN(C(C)C)c1nc(NCc2ncccc2)nnc1
CNCCNC(=O)CC1=CC=C(S1)Br.Cl	c1c(Br)sc(c1)CC(=O)NCCNC.Cl
CC(C)CC(C)NC(=O)C1=CC=CC=C1N	CC(C)CC(C)NC(=O)c1ccccc1N
CNC1=CC(=NC2=C1C=CC=C2I)C(F)F	CNc1cc(C(F)F)nc2c(I)cccc12
CC(C1CCCN(C1)CC2=CN=CC=C2)O	CC(O)C1CCCN(Cc2cccnc2)C1
C[NH+]1CC[NH+](CC1)CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl	c1ccc2Sc3c(N(C(=O)CC[NH+]4CC[NH+](CC4)C)c2c1)cc(Cl)cc3
CN1C(=O)C(CC12CCN(CC2)CC(=O)O)C3=CC=CC=C3	CN1C(=O)C(c2ccccc2)CC12CCN(CC(=O)O)CC2
CC(C(=O)NCCC1=CC=C(C=C1)F)OC(=O)CC2=C(C=C(C=C2)Cl)Cl	CC(OC(=O)Cc1ccc(Cl)cc1Cl)C(=O)NCCc1ccc(F)cc1
CC1CCN(CC1)CC2=CC(=NC=C2)CC=C(CN)O	CC1CCN(Cc2ccnc(CC=C(O)CN)c2)CC1
CC(C)N1C=C(N=C1)S(=O)(=O)NCC2=CC(=NC=C2)C3=CC=CO3	c1(-c2occc2)cc(ccn1)CNS(=O)(=O)c1ncn(c1)C(C)C
C1=CC(=CC=C1CO)NC2=N[N+]3(C=CN=CC3=N2)C4=CNC(=O)C=C4	O=c1ccc([N+]23C=CN=CC2=NC(Nc2ccc(CO)cc2)=N3)c[nH]1
CC1=C(C=C(S1)C2CC(=O)N(C(=N2)N)C)F	Cc1sc(C2CC(=O)N(C)C(N)=N2)cc1F
CC1=CC(=CC=C1)C(C(=O)O)NN2CCN(CC2)C	N1(CCN(NC(c2cccc(C)c2)C(=O)O)CC1)C
CC(C)CC(CNC(=O)C1=CSC(=C1)I)O	CC(C)CC(O)CNC(=O)c1csc(I)c1
CC(C)C1=NC=CC(=N1)NCC(C(F)F)N2C=CC=N2	CC(C)c1nccc(NCC(C(F)F)n2cccn2)n1
CC1(CC1)C(=O)N2CCC(CC2)(CN3CCC=N3)O	C1CC=NN1CC1(O)CCN(C(=O)C2(C)CC2)CC1
CC(C)(CCO)CNC(=O)C1=CN=C(C=C1)N2C=NC3=CC=CC=C32	CC(C)(CCO)CNC(=O)c1ccc(-n2cnc3ccccc32)nc1
CC1=C(C=CN=C1)OC2CCN(C2)C3=NC=NC4=C3C=CC=N4	Cc1cnccc1OC1CCN(c2ncnc3ncccc23)C1
CC(C)(C)C1=NSC(=N1)OC2=C(C=C(C=C2)S(=O)(=O)Cl)Cl	CC(C)(C)c1nsc(Oc2ccc(S(=O)(=O)Cl)cc2Cl)n1
CN(CC1CCNCC1)CC2=CC=CC3=CC=CC=C32	CN(Cc1cccc2ccccc12)CC1CCNCC1
C1CN(CCN1)CC2=NC3=C(S2)C=CC(=C3)F	Fc1ccc2sc(CN3CCNCC3)nc2c1
CC(C)(C)OC(=O)N1CCCC(C1)NC(=O)COC2=CC=CC=C2OC	COc1ccccc1OCC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1
CCC(CCO)CNC(=O)C1=CC2=C(C=C1)OCO2	CCC(CCO)CNC(=O)c1ccc2c(c1)OCO2
CC(C)CC(C(=O)O)NC(=O)C1=CC2=C(C=C1)C(=O)N3CCCCCC3=N2	CC(C)CC(NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)O
C1CCC(C1)N(CC(=O)N)C(=O)C2=CC(=CC(=C2)O)O	NC(=O)CN(C(=O)c1cc(O)cc(O)c1)C1CCCC1
CN(C)S(=O)(=O)NCC(CC1=CC=CC=C1)N2CCCCC2	CN(C)S(=O)(=O)NCC(Cc1ccccc1)N1CCCCC1
CC(C)C1CCCN1C2=NC=C(S2)C(C)O	CC(O)c1cnc(N2CCCC2C(C)C)s1
C1=CC=C2C(=C1)C(=O)N(C2=O)CCNC(=O)NCC3=CC=C(C=C3)Cl	O=C(NCCN1C(=O)c2ccccc2C1=O)NCc1ccc(Cl)cc1
C1CCC(C1)(COCC2=C(C=C(C=C2)Cl)F)N	c1c(F)c(ccc1Cl)COCC1(CCCC1)N
COC1=C(C=C(C=C1)C=CC(=O)O)OCC2=C(C=CC=C2Cl)F	COc1ccc(C=CC(=O)O)cc1OCc1c(F)cccc1Cl
CC1=C(C(=NO1)C)S(=O)(=O)N2CCCC(C2)C(=O)NC3=C(C=CC(=C3)Cl)N(C)C	Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)ccc2N(C)C)C1
CCCNC1=NC=CC(=C1)C(=O)NC2=NN=C(S2)CC	CCCNc1cc(C(=O)Nc2nnc(CC)s2)ccn1
COC1=CC=CC(=C1)CNC(=O)C2CNCCN2C(=O)CCCC3=CC=CC=C3	COc1cccc(CNC(=O)C2CNCCN2C(=O)CCCc2ccccc2)c1
CC(C)(C)OC(=O)NNC1=CC=CC(=C1)C(F)(F)F	CC(C)(C)OC(=O)NNc1cccc(C(F)(F)F)c1
C1CNCC2=C1NN=C2C(=O)N3CCN(CC3)CC(F)(F)F.Cl	Cl.C(c1n[nH]c2CCNCc21)(=O)N1CCN(CC1)CC(F)(F)F
CCN(CC1=CC=CO1)C2=NC(=NC=C2C)NC	CCN(Cc1ccco1)c1nc(NC)ncc1C
CC(C)CC(CO)NC1=C(C=NN(C1=O)CC2CCC2)Br	CC(C)CC(CO)Nc1c(Br)cnn(CC2CCC2)c1=O
CC(C)(C)NCC(=O)NCC1CCCCC1C(=O)O	C1CCCC(C(=O)O)C1CNC(=O)CNC(C)(C)C
COC1=CC(=C(C=C1)C(=O)SC2=NN=C(O2)C3=CC=CO3)O	C(Sc1nnc(-c2ccco2)o1)(=O)c1c(O)cc(OC)cc1
CC1(CCOC1)NC2=C(C=C(C=C2F)C(=S)N)F	S=C(N)c1cc(c(c(F)c1)NC1(COCC1)C)F
CC1=C(OC=C1)C(=O)NCCCN2C(=CC(=N2)C)C	Cc1cc(C)n(CCCNC(=O)c2occc2C)n1
CCCNCC1=C(C=C(N=C1)C)OCCC	c1(cc(OCCC)c(cn1)CNCCC)C
CCC(=O)NC1=NC(=C(C=C1)C#N)C	CCC(=O)Nc1ccc(C#N)c(C)n1
C1=CC(=CC=C1S(=O)(=O)NCC2=CC=C(O2)C=O)Cl	c1(ccc(cc1)Cl)S(=O)(NCc1ccc(C=O)o1)=O
CC1=CC=C(C=C1)[N+]2=C(C(=O)ON2)Cl	Cc1ccc(-[n+]2[nH]oc(=O)c2Cl)cc1
CC(C1=CC=CC=C1)NCC(=O)NC2=CC(=CC=C2)Cl	CC(NCC(=O)Nc1cccc(Cl)c1)c1ccccc1
CCOC1=CC=CC=C1NC2=NC(=CN=N2)N3CCC4(CC3)OCCO4	CCOc1ccccc1Nc1nncc(N2CCC3(CC2)OCCO3)n1
CCCN1C=C(C=N1)CNC(=O)NC2=C(C=CC(=C2)S(=O)(=O)C)C	CCCn1cc(CNC(=O)Nc2cc(S(C)(=O)=O)ccc2C)cn1
CCN(C1=C(C=C(C=C1)C(F)(F)F)C(=O)O)C(C)C	CCN(c1ccc(C(F)(F)F)cc1C(=O)O)C(C)C
CCC1=CC2=C(N=CN=C2S1)N3CCC4(C3)CN(C4)C(C5CNC5)C(C)C	CCc1cc2c(N3CCC4(C3)CN(C(C(C)C)C3CNC3)C4)ncnc2s1
COC1=CC=C(C=C1)N2CCN(CC2)CC(=O)NCO	COc1ccc(N2CCN(CC(=O)NCO)CC2)cc1
CCNC1=NN=C(C(=C1C)C)C2=CC(=NC=C2)C	CCNc1nnc(-c2ccnc(C)c2)c(C)c1C
C1CNCCC1C(=O)NC2CCN(CC2)CC3=CC=C(C=C3)Cl.Cl	Cl.O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)C1CCNCC1
CCC1=CC=CC=C1NC(=O)CN(C)CC(=O)NCC2=CC=C(C=C2)Cl	CCc1ccccc1NC(=O)CN(C)CC(=O)NCc1ccc(Cl)cc1
C1CCC(C1)NCC(=O)N2CCN3CCCCC3C2	O=C(CNC1CCCC1)N1CCN2CCCCC2C1
CNCC1=CC(=C(C(=C1)F)N2CCN3C(C2)CCC3=O)F	C1N2C(CCC2CN(c2c(F)cc(CNC)cc2F)C1)=O
CN(C(=O)C1=CC2=C(S1)C=NC=C2)OC	CON(C)C(=O)c1cc2ccncc2s1
CC1=CC(=C(C=C1)C)CC(=O)NC(CC(=O)O)C(C)(C)C	Cc1ccc(C)c(CC(=O)NC(CC(=O)O)C(C)(C)C)c1
CC1=CC(=C(C=C1)F)C2CCC3=C2SC(=N3)N	Cc1ccc(F)c(C2CCc3nc(N)sc32)c1
CCC1CCC2(CC1)C(=O)N(C(=O)N2)CC(=O)N3CCN(CC3)C4=CC=CC=C4C	CCC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(c3ccccc3C)CC1)C2=O
CN1C2=C(C(=O)N(C1=O)CC3CCC(CC3)OC)N(C=N2)CC4CC45CCC5	COC1CCC(Cn2c(=O)c3c(ncn3CC3CC34CCC4)n(C)c2=O)CC1
CCOC(=O)C1C(OC(=N1)C)C2=CC=CC=C2	CCOC(=O)C1N=C(C)OC1c1ccccc1
COC1=CC(=C(C=C1)CCCO)[As]	COc1ccc(CCCO)c([As])c1
CCC(C1=CC=CC=C1)C(C)(C)C(=O)C(C)C	CCC(c1ccccc1)C(C)(C)C(=O)C(C)C
CC1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)CN	Cc1ccc(C(=O)c2cccc(CN)c2)cc1
CC1=CC(=NC=N1)N2CC3CN(CC3C2)C4=CC(=NC=C4)C	C12C(CN(C2)c2cc(C)ncc2)CN(c2cc(C)ncn2)C1
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CC=C3	CCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
CC1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SC(=N3)N4CCCCC4	C1(=Cc2ccc(C)cc2)C(N=C2SC(=NN2C1=N)N1CCCCC1)=O
CCN1C(=CC(=C1C)C(=O)N2CCCC2CC(=O)O)C	CCn1c(C)cc(C(=O)N2CCCC2CC(=O)O)c1C
CCN(CC)C(=O)N1CCN(CC1)C(=O)CC2CC3CCC(C2)N3	C12NC(CC(CC(N3CCN(CC3)C(N(CC)CC)=O)=O)C2)CC1
CC(C)(C)C1=CC=C(S1)C(C(C(F)F)(F)F)N	CC(C)(C)c1ccc(C(N)C(F)(F)C(F)F)s1
CCNC(=O)C(C)NC1=NC2=C(S1)C=C(C=C2)N	CCNC(=O)C(C)Nc1nc2ccc(N)cc2s1
CC(=O)CCCNCC(C)(C)C1=CC(=C(C=C1)F)F	CC(=O)CCCNCC(C)(C)c1ccc(F)c(F)c1
CCC1=NN(C(=C1)CC2C(CCCN2)C(F)(F)F)C	C1(C(Cc2cc(CC)nn2C)NCCC1)C(F)(F)F
CC1=CC=C(C=C1)CN(CCC(=O)O)CC(=O)C	CC(=O)CN(CCC(=O)O)Cc1ccc(C)cc1

End of preview. Expand in Data Studio

Druglike QED 43M - Augmented SMILES Dataset

This dataset is derived from the Druglike molecule datasets for drug discovery dataset and has been canonicalized using RDKit (2024.9.4) to ensure structural consistency.

To enhance molecular diversity, 33% of the dataset was randomly sampled and augmented using RDKit’s Chem.MolToRandomSmilesVect function, following an approach similar to NVIDIA's molmim method for SMILES augmentation.