smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=C(C)C1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC2CCCCC21 | 0 |
CC1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC2CCCCC21 | 0 |
CC1(C)C(=O)C(C)(C)C(=O)C(C)(C)C1=O | 0 |
CCOC(=O)C1(C#N)CC1 | 0 |
CCOP(=O)(CC(=O)C1CC1)OCC | 0 |
C[Si](C)(C)C#CCOC=C1CC1 | 0 |
CCOC(=O)C(CC(C(=O)OCC)C(=O)OCC)C(=O)OCC | 0 |
CC(=O)C(C)(C)CCC(C)(C)C(C)=O | 0 |
CCOC(=O)CC(c1ccccc1)C(C)(C(=O)OCC)C(=O)OCC | 0 |
CC1(C)CC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)C1 | 0 |
C=C(C)C1CC(=O)C(C)=C(O)C1 | 0 |
CC12CCC(C(Br)C1=O)C2(C)CBr | 0 |
CC1(C)OC(=O)C(C)(C)C(=O)O1 | 0 |
CC1(C)OC(=O)C(Cc2ccccc2)(Cc2ccccc2)C(=O)O1 | 0 |
O=C(O)C1(C(=O)O)CC1(C(=O)O)C(=O)O | 0 |
CCOC(=O)C1(C(=O)OCC)CC1(C(=O)OCC)C(=O)OCC | 0 |
O=C1CCC23CC(=O)OC2CCCC3C1 | 0 |
O=C1CC23CCC4(CC2CCCC3O1)OCCO4 | 0 |
O=C1C=C2CCCC3OC(=O)CC23CC1 | 0 |
O=C1CC23CCC4(CC2=CCCC3O1)OCCO4 | 0 |
C=CCC12CCC(=O)C=C1CCCC2=O | 0 |
CC1C(=O)CCC2(C)C(=O)CCCC12O | 0 |
C=CC1(O)CCCC2(C)C(=O)CCC12C | 0 |
C#CC1(O)CCCC2=CC3(CCC21C)SCCS3 | 0 |
CC1CCC(O)C(C)C12CC=CC2=O | 0 |
O=C1C2CCC3C(=O)C(Cl)(Cl)C3CCC2C1(Cl)Cl | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2ncncc12 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)c2ncncc12 | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)c2nccnc12 | 0 |
O=c1[nH]c(=S)c2cncnc2n1C1OC(CO)C(O)C1O | 0 |
COC(=O)CC(C)(NS(=O)c1ccc(C)cc1)c1ccccc1 | 0 |
CC(C)CCCC(C)C1CCC2C3CC(CCC=C(c4cc(Cl)c(O)c(C(=O)O)c4)c4cc(Cl)c(O)c(C(=O)O)c4)C4CCCCC4(C)C3CCC12C.N | 1 |
Cc1cc(C)n(C(C)(C(=O)Cc2ccccc2)n2nc(C)cc2C)n1 | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN)ncnc32)cc1 | 0 |
CC[n+]1cnc(N)c2c(-c3ccc(Cl)cc3)cn(-c3ccc(C)cc3)c21.[I-] | 0 |
CCNC(=O)NNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(C)cc1 | 0 |
O=C(CCc1ccc(O)c(O)c1)OCCc1ccccc1 | 0 |
COC(=O)c1cc2cc(O)c(O)cc2cn1.Cl | 0 |
O=C(C=Cc1cc(O)ccc1O)OCCc1ccccc1 | 1 |
O=C(C=Cc1ccc(O)c(O)c1)OCCCc1ccccc1 | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OCc1ccccc1 | 1 |
O=C(C=Cc1ccc(O)c(O)c1O)OCCc1ccccc1 | 0 |
O=C(C=Cc1cc(O)c(O)cc1O)OCCc1ccccc1 | 0 |
O=C(OCCc1ccccc1)c1ccc2cc(O)c(O)cc2c1 | 1 |
COc1ccc2cc(C(=O)NCCc3ccccc3)ccc2c1OC | 0 |
COc1ccc2cc(C(=O)O)ccc2c1OC | 0 |
COc1ccc2cc(C(=O)Nc3ccc(O)c(C(=O)O)c3)ccc2c1OC | 0 |
COc1cc(-c2cc(OC)c(OC)c3ccc(Br)cc23)c2cc(Br)ccc2c1OC | 0 |
Cc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12 | 0 |
COc1cc(NCc2ccc3nc(OC)c(OC)nc3c2)cc(OC)c1OC | 0 |
CCOC(=O)c1ccc(NCc2ccc3oc(=O)c(-c4ccccc4)nc3c2)cc1 | 0 |
CCOC(=O)c1ccc(NCc2ccc3nc(OC)c(OC)nc3c2)cc1 | 0 |
COc1nc2ccc(COc3ccc(C(=O)O)cc3)cc2nc1OC | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(OCc2ccc3nc(OC)c(OC)nc3c2)cc1)C(=O)OCC | 0 |
COc1cc(NCc2ccc3nc(-c4ccccc4)c(N)nc3c2)cc(OC)c1OC | 0 |
CC(C)(C)C1=C(Br)C(C(C)(C)C)OP1(=O)O | 0 |
CC(C)(C)C1=C(Br)C(OC(=O)C(F)(F)F)(C(C)(C)C)OP1(=O)c1ccccc1 | 0 |
CC(C)(C)C1=C(Br)C(F)(C(C)(C)C)OP1(=O)c1ccccc1 | 0 |
CC(C)(C)C1=C(Br)C(Br)(C(C)(C)C)OP1(=O)c1ccccc1 | 0 |
CC1(C)OP(=O)(c2ccccc2)C=C1Br | 0 |
COC1(C(C)(C)C)C=C(C(C)(C)C)P(=O)(O)O1 | 0 |
CC1=CC(c2ccccc2)OP1(=O)c1ccccc1 | 0 |
O=P1(O)C=CC2(CCCC2)O1 | 0 |
CC1(C)OP(=O)(O)C=C1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CCOP1(=O)C=C(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)O1 | 0 |
CC1(C)OP(=O)(c2ccccc2)C=C1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 1 |
CC(C)=C=CP(=O)(O)c1ccccc1 | 0 |
CCOP(=O)(C=C=C(C)C)OCC | 0 |
O=P(O)(O)C=C=C1CCCCC1 | 0 |
CC(C)(C)C=C=C(C(C)(C)C)P(=O)(O)O | 0 |
CCOP(=O)(C=C=C1CCC2C3CCc4cc(OC)ccc4C3CCC12C)OCC | 0 |
COc1ccc2c(c1)CCC1C2CCC2(C)C(=C=CP(=O)(O)O)CCC12 | 0 |
CC(O)(C=Cc1ccccc1)P(=O)(O)c1ccccc1 | 0 |
CC(C)(O)C=CP(C)(=O)c1ccccc1 | 0 |
CC(C)(O)C=CP(=O)(O)O.[KH] | 0 |
C1CCC(NC2CCCCC2)CC1.CC1(C)OP(=O)(O)CC1=O | 0 |
O=C(C#CP(=O)(O)c1ccccc1)c1ccccc1 | 0 |
OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
COC1(OC)CCCCCCCCC(OC)(OC)CCCCCCCC1 | 0 |
OC1(c2ccccc2)CCCCCCCCC(O)(c2ccccc2)CCCCCCCC1 | 0 |
C#CC1(O)CCCCCCCCC2(CCCCCCCC1)OCCO2 | 0 |
C1CCCCC2(CCCCCCCCC3(CCC1)OCCO3)OCCO2 | 0 |
C1CCCCC2(CCCCCCCCC3(CCC1)SCCS3)SCCS2 | 0 |
CC1(C)CS(=O)(=O)CC(C)(C)C(=O)C1=O | 0 |
CC(C)=C=CC(C)(C)NS(=O)(=O)NC(C)(C)C=C=C(C)C | 0 |
CC1(C)CSCC(C)(C)C(=NN)C1=NN | 0 |
CC1(C)CS(=O)(=O)CC(C)(C)C(=NN)C1=NN | 0 |
O=C(O)CCC1(CCC(=O)O)CCCCCCCCC(CCC(=O)O)(CCC(=O)O)C(=O)C1=O | 0 |
N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)C(=O)C1=O | 0 |
O=C1C(=O)C(CCCO)(CCCO)CCCCCCCCC1(CCCO)CCCO | 0 |
COC(=O)CCCC1(CCCC(=O)OC)CCCCCCCCC(CCCC(=O)OC)(CCCC(=O)OC)C(=O)C1=O | 0 |
N#CCCC1(CCC#N)CCCCCCCCC(CCC#N)(CCC#N)C(O)C1O | 0 |
CCOC(=O)CCC1(CCC(=O)OCC)CCCCCCCCC(CCC(=O)OCC)(CCC(=O)OCC)C(=O)C1=O | 0 |
N#CCCC1(CCC#N)CCCCCCC(CCC#N)(CCC#N)C(O)C1O | 0 |
N#CCCC1(CCC#N)CCCCCCC(CCC#N)(CCC#N)C(=O)C1=O | 0 |
COC(=O)CCC1(CCC(=O)OC)CCCCCCC(CCC(=O)OC)(CCC(=O)OC)C(=O)C1=O | 0 |
O=C(O)CCCC#CCCCC(=O)O | 0 |
COC1CC(n2ccc(=O)[nH]c2=O)OC1CO | 0 |
CC1C2CC3(c4ccccc4)CC(C2=NO)C(=NO)C1C3(C)O | 0 |
CC1(O)C2CC3CC1(c1ccccc1)CC(C3=NO)C2=NO | 0 |
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