smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Br)cc1 | 0 |
O=c1c2cccnc2sn1-c1ccc([N+](=O)[O-])cc1 | 0 |
O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc([N+](=O)[O-])cc1 | 0 |
Cc1cnc2sn(-c3ccc(Oc4ccccc4)cc3)c(=O)c2c1 | 0 |
O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Oc2ccccc2)cc1 | 1 |
COc1ccc(-n2sc3ncccc3c2=O)cc1 | 1 |
COc1ccc(-n2sc3ncc([N+](=O)[O-])cc3c2=O)cc1 | 1 |
CCCCc1ccc(-n2sc3ncccc3c2=O)cc1 | 1 |
CCCCc1ccc(-n2sc3ncc([N+](=O)[O-])cc3c2=O)cc1 | 1 |
Cc1cnc2c(c1)C(=O)N(c1ccc(Br)cc1)S2(=O)=O | 0 |
O=C1c2cc(-c3ccccc3)cnc2S(=O)(=O)N1c1ccc(Br)cc1 | 0 |
O=C1c2cc([N+](=O)[O-])cnc2S(=O)(=O)N1c1ccc(Br)cc1 | 0 |
Cc1cnc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)S2(=O)=O | 0 |
O=C1c2cccnc2S(=O)(=O)N1c1ccc([N+](=O)[O-])cc1 | 0 |
Cc1cnc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)S2(=O)=O | 0 |
CCCCc1ccc(N2C(=O)c3cc([N+](=O)[O-])cnc3S2(=O)=O)cc1 | 0 |
CN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1I | 0 |
CN1C(=O)C2(C=CC3(CC2)OCCO3)c2ccccc21 | 0 |
COCCOCN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1I | 0 |
C1=CC2(CCC13OCCO3)COc1ccccc12 | 0 |
COC(=O)N1CC2(C=CC3(CC2)OCCO3)c2ccccc21 | 0 |
CN1C(=O)C2(C=CC(O)CC2)c2ccccc21 | 0 |
CN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1OS(=O)(=O)C(F)(F)F | 0 |
CN(C(=O)C1=CCCCCC1)c1ccccc1I | 0 |
Cc1ccc(S(=O)(=O)NN=C2C=CC3(CC2)C(=O)N(C)c2ccccc23)cc1 | 0 |
COC(=O)C=C(C)C(=O)N(C)c1ccccc1I | 0 |
CC(=CC(=O)O)C(=O)N(C)c1ccccc1I | 0 |
O=C(C1=CCC2(CC1)OCCO2)N(Cc1ccccc1)c1ccccc1I | 0 |
C[Si](C)(C)CCOCN(C(=O)C1=CCC2(CC1)OCCO2)c1ccccc1I | 0 |
Cc1ccc(S(=O)(=O)NN=C2C=CC3(CC2)C(=O)N(I)c2ccccc23)cc1 | 0 |
C=CCOC(OCC=C)C(Br)=CC | 0 |
CN1C(=O)C(CCO)(C(C)(C)C)c2ccccc21 | 0 |
COC(CC(=CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)Nc1ccccc1I)OC | 0 |
CN1C(=O)C(CC=O)(C(C)(C)C)c2ccccc21 | 0 |
COC(CC1(C=CO[Si](C(C)C)(C(C)C)C(C)C)C(=O)N(COCC[Si](C)(C)C)c2ccccc21)OC | 0 |
COC(CC(=CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)N(C(=O)OC(C)(C)C)c1ccccc1I)OC | 0 |
C=CC(C)(C)C1(CC(OC)OC)C(=O)N(C)c2ccccc21 | 0 |
COC(CC(=CCO[Si](C(C)C)(C(C)C)C(C)C)C(=O)N(COCC[Si](C)(C)C)c1ccccc1I)OC | 0 |
C=CC(C)(C)C(=C)C(=O)Nc1ccccc1I | 0 |
C=CC(C)(C)C(=C)C(=O)N(C)c1ccccc1I | 0 |
Cc1cccc(-c2cccc(COCc3cccc(-c4cccc(CO)n4)n3)n2)n1 | 0 |
CC1(C)CC23CC(C)(C)c4cccc(c42)OCc2ccc4ccc5ccc(nc5c4n2)COc2cccc1c23 | 0 |
CC1=C2c3c(C)ccc4ccc(C)c(c34)C2(O)C(C)C1=O | 0 |
COC(=O)c1c(C)c2c(c(C)c1C(=O)OC)-c1c(C)ccc3ccc(C)c-2c13 | 0 |
BrCc1ccc(CBr)c2c1-c1c(CBr)ccc3ccc(CBr)c-2c13 | 0 |
O=S1(=O)Cc2ccc3c4c2-c2c(ccc5ccc(c-4c25)CS(=O)(=O)C3)C1 | 0 |
Clc1cc(Br)c2c3c(c(Br)cc(Cl)c13)C(Br)=C2Br | 0 |
COc1ccc(Cc2cc(Cc3ccc(OC)cc3)cc(Cc3ccc(OC)cc3)c2)cc1 | 0 |
COC(=O)c1ccc(Cc2cc(Cc3ccc(C(=O)OC)cc3)cc(Cc3ccc(C(=O)OC)cc3)c2)cc1 | 0 |
COC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 | 0 |
CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O | 1 |
COc1nc(N)c(NC2OC(CO)C(O)C2O)c(O)n1 | 0 |
CSc1nc(N)c(NC2OC(CO)C(O)C2O)c(O)n1 | 1 |
COc1nc2c(c(=O)n1C)NC1C(N2)OCC(O)C1O | 0 |
COc1nc2c(c(=O)n1C)NC1C(N2)OCC(OC(C)=O)C1OC(C)=O | 0 |
COc1nc2ncc(C(O)C(O)CO)nc2c(=O)n1C | 0 |
COc1nc2ncc(C(OC(C)=O)C(COC(C)=O)OC(C)=O)nc2c(=O)n1C | 0 |
COc1nc(O)c2nc(C(O)C(O)CO)cnc2n1 | 0 |
COc1nc(O)c2nc(C(OC(C)=O)C(COC(C)=O)OC(C)=O)cnc2n1 | 0 |
CNC(=O)N(Cc1ccccc1)CC1CCCN1C(C)=O | 0 |
COC(=O)C(NC(=O)N(Cc1ccccc1)CC(CC(C)C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C | 0 |
CNC(=O)CNC(=O)N(CC1CCCN1C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)C | 0 |
CCN(CC)C(=O)NC(CC(C)C)C(=O)NC | 0 |
CCN(CC)C(=O)NC(Cc1ccccc1)C(=O)NC | 0 |
CNC(=O)C(Cc1ccccc1)NC(=O)N(CCC#N)CCN(C(=O)NC(Cc1ccccc1)C(=O)OC)c1ccccc1 | 0 |
CN(C)C(=O)N(CCC#N)CCN(C(=O)N(C)C)c1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCNC(=O)OC(C)(C)C)c1ccccc1 | 0 |
N#CCCN(CCCN(C(=O)N(c1ccccc1)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 | 0 |
N#CCCN(CCCN(C(=O)Nc1ccc(NC(=O)N(CCCN(CCC#N)C(N)=O)c2ccccc2)cc1)c1ccccc1)C(N)=O | 0 |
N#CCCN(C(=O)Nc1ccc(NC(=O)N(CCC#N)c2ccccc2)cc1)c1ccccc1 | 0 |
CC(NC(=O)Nc1cccc(C(=O)Nc2cc(C(C)(C)C)ccc2C(=O)O)n1)c1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)NCCN(CCNC(=O)NC(Cc1ccccc1)C(=O)OC)C(=O)NC(Cc1ccccc1)C(=O)OC | 0 |
COC(=O)C(NC(=O)N(CCC#N)CCNc1ccccc1)C(C)C | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCNCCNC(=O)OC(C)(C)C)c1ccccc1 | 0 |
N#CCCN(CCCCN(CCC#N)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCC#N)CCCCN(CCC#N)C(=O)NC(Cc1ccccc1)C(=O)OC | 0 |
N#CCCN(CCNc1ccccc1)C(=O)Nc1ccc(NC(=O)N(CCC#N)CCNc2ccccc2)cc1 | 0 |
CCN(CCCN(CC)C(=O)NC(Cc1ccccc1)C(=O)NC)C(=O)NC(Cc1ccccc1)C(=O)NC | 0 |
COC(=O)C(CCSC)NC(=O)NC(C)c1ccccc1 | 0 |
COC(=O)C(COC(C)(C)C)NC(=O)NC(C)c1ccccc1 | 0 |
CCOC(=O)CCC(NC(=O)NC(C)c1ccccc1)C(=O)OCC | 0 |
CCC(C)C(NC(=O)NC(C)c1ccccc1)C(=O)OC | 0 |
NCCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 | 0 |
N#CCCNCCN(CCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 | 0 |
NCCCN(CCCN(C(=O)Nc1ccccc1)c1ccccc1)C(=O)Nc1ccccc1 | 0 |
CNC(=O)N1CCN(C(=O)NC)CCN(C(=O)NC)CC1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CC1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N1CCCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CCCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CCC1 | 0 |
O=C(Nc1ccccc1)N(CCCCN(Cc1ccccc1)C(=O)Nc1ccccc1)Cc1ccccc1 | 0 |
CCN(CCN(CC)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | 0 |
CCN(CCN(CC)C(=O)NC)C(=O)NC | 0 |
O=C(Nc1ccccc1)N(CCN(Cc1ccccc1)C(=O)Nc1ccccc1)CCN(Nc1ccccc1)C(=O)Nc1ccccc1 | 0 |
N#CCCN(CCN(CCC#N)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 | 0 |
CCN(CCCN(CC)C(=O)Nc1c(C)cccc1C)C(=O)Nc1c(C)cccc1C | 0 |
Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
C#CCNC(Cc1c[nH]cn1)C(=O)O | 0 |
Cc1cn(C2CC3C(COC(CCl)N3O)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CCN(c3ccccc3)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(CN(OC(=O)Oc3ccccc3)C(=O)Oc3ccccc3)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(CN(O)C(N)=O)O2)c(=O)[nH]c1=O | 0 |
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