smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)c1ccccc1C=C1Cc2c(C)cc(C)cc2C1=O | 0 |
Cc1ccc(C(=O)O)c(C=C2Cc3cc(C)cc(C)c3C2=O)c1 | 0 |
Cc1ccc(C=C2Cc3cc(C)c(C)cc3C2=O)c(C(=O)O)c1 | 0 |
COC(=O)c1cc(C)ccc1C=C1Cc2cc(C)c(C)cc2C1=O | 0 |
Cc1cc(C)c2c(c1)CC(=Cc1cccc(C)c1C(=O)O)C2=O | 0 |
COC(=O)c1c(C)cccc1C=C1Cc2cc(C)cc(C)c2C1=O | 0 |
Cc1ccc2c(c1C)C(=O)C(=Cc1cccc(C)c1C(=O)O)C2 | 0 |
COC(=O)c1c(C)cccc1C=C1Cc2ccc(C)c(C)c2C1=O | 0 |
O=C(O)c1ccccc1C=C1Cc2ccccc2C1=O | 0 |
Cc1cc2c(cc1C)C(=O)C(=Cc1ccccc1C(=O)O)C2 | 0 |
COC(=O)c1ccccc1C=C1Cc2cc(C)c(C)cc2C1=O | 0 |
Cc1ccc(C(=O)O)c(C=C2Cc3ccc(C)cc3C2=O)c1 | 0 |
COC(=O)c1ccc(C)cc1C=C1Cc2ccc(C)cc2C1=O | 0 |
Cc1ccc2c(c1C)C(=O)C(=Cc1ccccc1C(=O)O)C2 | 0 |
COC(=O)c1ccccc1C=C1Cc2ccc(C)c(C)c2C1=O | 0 |
Cc1cccc2c1C(=O)C(=Cc1ccccc1C(=O)O)C2 | 0 |
Cc1ccc(C=C2Cc3c(C)cc(C)cc3C2=O)c(C(=O)O)c1 | 0 |
COC(=O)c1cc(C)ccc1C=C1Cc2c(C)cc(C)cc2C1=O | 0 |
Cc1ccc(C)c2c1CC(=Cc1ccccc1C(=O)O)C2=O | 0 |
O=C(O)c1ccccc1C=C1Cc2ccc3c(c2C1=O)CCC3 | 0 |
Cc1cccc2c1CC(=Cc1cccc(C)c1C(=O)O)C2=O | 0 |
COC(=O)c1ccccc1C=C1Cc2c(C)c3c(c(C)c2C1=O)CCC3 | 0 |
COC(=O)c1ccccc1C=C1Cc2c(ccc3c2CCC3)C1=O | 0 |
Cc1ccc2c(c1)CC(=Cc1ccccc1C(=O)O)C2=O | 0 |
O=c1[nH]nc(Cc2ccccc2)[nH]1 | 0 |
O=c1[nH]nc(Cc2ccc([N+](=O)[O-])cc2)[nH]1 | 0 |
Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1 | 0 |
O=c1[nH]nc(-c2cccc(Br)c2)[nH]1 | 0 |
O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)[nH]1 | 0 |
O=c1[nH]nc(-c2cccc([N+](=O)[O-])c2)[nH]1 | 0 |
O=c1[nH]nc(-c2ccc3ccccc3c2)[nH]1 | 1 |
Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1[N+](=O)[O-] | 0 |
CC=Nn1c(C)n[nH]c1=O | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccncc1 | 0 |
COc1ccc(N=NC(=O)NC(Cc2ccccc2)C(=O)O)cc1 | 0 |
C1CCC(NC2CCCCC2)CC1.COc1ccc(N=NC(=O)NC(CC(C)C)C(=O)NCC(=O)O)cc1 | 0 |
C1CCC(NC2CCCCC2)CC1.COc1ccc(N=NC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)O)cc1 | 0 |
COc1ccc(N=NC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)cc1 | 0 |
COc1ccc(N=NC(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1 | 0 |
N#Cc1ccnc(C(=O)N2CCCC2C(=O)O)c1 | 0 |
O=C(O)C1CCCN1C(=O)c1cc(Cl)ccn1 | 0 |
O=C(O)C1CCCN1C(=O)c1ccccn1 | 0 |
COc1ccnc(C(=O)N2CCCC2C(=O)O)c1 | 0 |
Nc1nccc2c([N+](=O)[O-])cccc12 | 0 |
CS(=O)(=O)CC(Cc1ccccc1)C(=O)O | 0 |
Cc1cc(C)c(C2CNCc3cc4c(cc32)CNCC4c2c(C)cc(C)cc2C)c(C)c1.O=C(O)C(O)c1ccccc1 | 0 |
CC12CCC3c4cc(OCC(F)(F)F)c(O)cc4CCC3C1CCC2O | 0 |
Cc1ccc(Cc2n[nH]c(=O)n2-c2ccccc2)cc1 | 0 |
Cn1nc(Cc2ccc(Cl)cc2)n(N)c1=O | 0 |
O=C1c2ccccc2C(=O)N1n1c(Cc2ccc([N+](=O)[O-])cc2)n[nH]c1=O | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N2C(=O)c3ccccc3C2=O)cc1 | 0 |
Cc1ccc(-c2n[nH]c(=O)n2NC(=O)c2ccccc2C(=O)O)cc1 | 0 |
CCOC(=O)CCC(C)=Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=CCCC=Nn1c(-c2ccccc2)n[nH]c1=O | 0 |
CCOC(=O)Nn1c(C)nnc1CC#N | 0 |
CCOC(=O)Nn1c(CC#N)nnc1Cc1ccccc1 | 0 |
N#CCC(=O)Nn1c(CC#N)nnc1Cc1ccccc1 | 0 |
CCOc1cnc(C(O)(c2ccccc2)c2ccccc2)o1 | 0 |
c1ccc(COCC23CCN(Cc4ccccc4)C(CC(OCc4ccccc4)C2)S3)cc1 | 0 |
O=C1CC2SC(COCc3ccccc3)(CCN2Cc2ccccc2)C1 | 0 |
c1ccc2c(c1)CN1CCCC1CN2 | 0 |
Cc1ccc2cccc(-c3cccc4ccccc34)c2n1 | 0 |
O=P1(c2ccccc2)C(c2ccccc2)=CC=C1c1ccccc1 | 0 |
C1=CC2C=CC(C=C1)P2c1ccccc1 | 0 |
CC[P+](C#Cc1ccccc1)(c1ccccc1)c1ccccc1.[I-] | 0 |
CC[P+]1(c2ccccc2)C(C)CCC1C.[I-] | 0 |
CC[P+](c1ccccc1)(N(C)C)N(C)C.[I-] | 0 |
CC1(C)C2C=C(CCN3CCOCC3)CC1C2 | 0 |
C=CCC(C(=O)OC)=C(C(=O)OC)N(CCC)CCC | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)N=[IH2]c2ccccc2)cc1 | 0 |
CC1(C)Oc2ccccc2OC1O | 0 |
CC1(C)C=C(S(=O)(=O)c2ccccc2)Oc2ccccc2O1 | 0 |
CC1(CCc2ccccc2)CC1(Br)Br | 0 |
C[Si](C)(C)C1=C([Si](C)(C)C)C(Cl)(Cl)C1=O | 0 |
O=C1C(c2ccccc2)=C(c2ccccc2)C1(Cl)Cl | 0 |
CCCCCC1=CC(=O)C1(Cl)Cl | 0 |
CC(C)(C)OC(=O)NCCC1SC2C=CC1C2 | 0 |
CC12CCC(C(Nc3ccccn3)C1=O)C2(C)C | 0 |
COc1ccc(NC2C(=O)C3(C)CCC2C3(C)C)cc1 | 0 |
CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccc1)C(=O)C2 | 0 |
c1ccc([Sn]23OCCN(CCO2)CCO3)cc1 | 0 |
Br[Sn]12c3ccccc3CN(Cc3ccccc31)Cc1ccccc12 | 0 |
O=C(OCc1ccccc1)c1ccc(NCc2cc(O)ccc2O)cc1 | 0 |
CC(C)OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1 | 0 |
O=C1C=CC(=O)C(CNc2ccc(C(=O)OCc3ccccc3)cc2)=C1 | 0 |
CC(C)(C)OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1 | 0 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3CC3C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)cn2C)cn1C.Cl | 0 |
COc1ccc(P2(=S)OC(C)(C)C(C)(C)O2)cc1 | 0 |
COc1ccc(P2(=S)OCCOP(=S)(c3ccc(OC)cc3)S2)cc1 | 0 |
COc1ccc(P2(=S)Oc3ccccc3-c3ccccc3O2)cc1 | 0 |
COc1ccc(P2(=S)Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3O2)cc1 | 0 |
COC(=O)C1(C(=O)OC)Cc2ccc(C)cc2C2=C1C(=O)c1ccccc1C2=O | 0 |
COC(=O)C1(C(=O)OC)Cc2ccc(OC)cc2C2=C1C(=O)c1ccccc1C2=O | 0 |
COc1nc(=O)n(C2CC(N=[N+]=[N-])C(CO)O2)cc1C | 1 |
CC(=O)Oc1ccn2nc(C)c(Br)c2c1 | 0 |
CC(=O)Oc1ccn2nc(C)c(Cc3c(C)nn4ccc(OC(C)=O)cc34)c2c1 | 0 |
CC(=O)Oc1ccn2nc(C)c(Br)c2c1Br | 0 |
COCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O | 1 |
COCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)CC4)OC(C)C(C)C3O | 1 |
CC1Oc2c3c(c4c(CO)cc(=O)oc4c2C(O)C1C)OC(C)(C)C=C3 | 0 |
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