smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCC1=C(CC2NCCc3ccccc32)CC2c3cc(OC)c(OC)cc3CCN2C1 | CI | 0 |
NC(=O)c1cc2ccccc2[n+](Cc2ccc(F)cc2)c1 | CI | 0 |
CC(C(N)=O)N(C)C(=O)c1cc2ccccc2[n+](Cc2ccccc2)c1.[Br-] | CI | 0 |
CN1CCN(C)c2nc3ccccc3nc21 | CI | 0 |
COC1Nc2nc3ccccc3nc2NC1OC | CI | 0 |
Clc1ccc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3nc2c1 | CI | 0 |
COc1ccc2nc3nc(-c4ccccc4)c(-c4ccccc4)nc3nc2c1 | CI | 0 |
FC(F)(F)c1cc(Cl)c2ccc3ccccc3c2n1 | CI | 0 |
Cc1cc(NCCO)nc2c1ccc1ccccc12 | CI | 0 |
Nc1ccc(F)cc1-c1nc2ccc(F)cc2c2nc3ccccc3n12 | CI | 0 |
Cc1ccc2c(c1)nc1c3ccccc3nc(-c3ccccc3N)n21 | CI | 0 |
O=C1CCC2CN3CCc4c([nH]c5ccccc45)C3CC2C1 | CI | 0 |
COC(=O)C1C(=O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 | CI | 0 |
O=C(O)C=CCCC1SCC2NC(=O)NC21 | CI | 0 |
CC(CCCC1SCC2NC(=O)NC21)C(=O)O | CI | 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1 | CI | 0 |
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1O)C4(C)C31CO1 | CI | 0 |
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | CI | 0 |
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCCC(=O)NCCCN(C)C)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.Cl | CI | 0 |
CC=C1CN2CCC34c5ccccc5N5C(=O)CCC(C1CC23)C54 | CI | 0 |
O=C1CCC2C3CC4N(CCC45c4ccccc4N1C25)CC3=CCBr | CI | 0 |
CC1C(=O)c2cc3c(cc2CCN(C)Cc2c1ccc1c2OCO1)OCO3 | CI | 0 |
COc1c2c(cc3c1C(=O)Cc1ccc4c(c1CN(C)CC3)OCO4)OCO2 | CI | 0 |
C=C(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCSC(SC)=C(c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
CCCCSC1=NCCCS1 | CI | 0 |
COC(=O)C1N=CSCC1(C)O | CI | 0 |
Clc1ccc(CNNCc2cccc(Cl)c2)cc1 | CI | 0 |
COc1ccc(CNNCc2ccc(OC)cc2)cc1 | CI | 0 |
O=CN(CCNc1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)CC(=O)N(CCN(C(=O)CC(C)=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(O)OC1CCCCC1Nc1ccccc1 | CI | 0 |
CNC(=O)N(CCC#N)C1CCCCC1N(C(=O)NC)c1ccccc1 | CI | 0 |
N=c1nc2c3ccccc3nnn2c(=N)[nH]1 | CI | 0 |
Cc1ccc2nnn3c(=N)[nH]c(=N)nc3c2c1 | CI | 0 |
CC=Cc1cc2c(c(=O)o1)C(=O)C(O)C(C)O2 | CI | 0 |
Cc1cc2c(c(=O)o1)C(=O)CC(C)O2 | CI | 0 |
COc1cc2c(cc1OC)C[N+]1(C)CCc3cc(OC)c(OC)cc3C1C2 | CI | 0 |
COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3C[N+]1([O-])CC2 | CI | 0 |
O=P(c1ccccc1)(c1ccccc1)N1N=NNC1=Cc1ccccc1 | CI | 0 |
O=P(c1ccccc1)(c1ccccc1)N1N=NNC1=Cc1ccc(Cl)cc1 | CI | 0 |
CC(C)C1CC=CCC12C(=O)NC(=O)NC2=O | CI | 0 |
CC1=C(C)CC2(CC1)C(=O)NC(=O)NC2=O | CI | 0 |
CC1=CC(=O)Nc2ccccc2S1 | CI | 0 |
O=C1C=CSc2ccccc2N1 | CI | 0 |
CCC(CCNC(=O)c1ccccc1)(CCNC(=O)c1ccccc1)[N+](=O)[O-] | CI | 0 |
CC(CCNC(=O)c1ccccc1)(CCNC(=O)c1ccccc1)[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1cccc(C2ON2C2CCCCC2)c1 | CI | 0 |
Clc1ccc(C2ON2C2CCCCC2)cc1 | CI | 0 |
Cc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2s1 | CI | 0 |
O=c1[nH]c2ncsc2c(=O)n1OS(=O)(=O)c1ccccc1 | CI | 0 |
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)C1=O | CI | 0 |
CC(C)=CCc1c(O)c(CC2=C(O)C(CC=C(C)C)(C(=O)C(C)C)C(O)=C(C)C2=O)c(O)c(C(=O)C(C)C)c1O | CI | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 | CI | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | CI | 0 |
Cn1c(N)c(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)n(C)c1=O | CI | 0 |
Cc1ccnc(NS(=O)(=O)c2ccc(N=Nc3c(N)n(C)c(=O)n(C)c3=O)cc2)n1 | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCNCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
CC1(C)c2ccccc2C(C)(C)[N+]1(C)C | CI | 0 |
CCC1(CC)c2ccccc2C(CC)(CC)[N+]1(C)C | CI | 0 |
O=C1CC(Cc2nn(-c3ccccc3)c3c2CCCC3)CC(=O)N1 | CI | 0 |
CC1CCc2c(c(CC3CC(=O)NC(=O)C3)nn2-c2ccccc2)C1 | CI | 0 |
CC(=O)N1C(=O)C(=NNc2ccccc2[N+](=O)[O-])c2ccccc21 | CI | 0 |
CN1C(=O)C(=NNc2ccccc2[N+](=O)[O-])c2ccccc21 | CI | 0 |
CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O | CI | 0 |
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O | CI | 0 |
CC1(Cl)C(=O)NN=C1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(C2=NNC(=O)C2(C)Br)cc1 | CI | 0 |
COC1C=CC23c4cc5c(cc4C(O)OC2CN(C)C3C1)OCO5 | CI | 0 |
COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5 | CI | 0 |
CN(Cc1c(S)ccc2ccccc12)Cc1c(S)ccc2ccccc12 | CI | 0 |
Oc1ccc2ccccc2c1CNCc1c(O)ccc2ccccc12 | CI | 0 |
CCN(CC)CCCNc1ncnc2c1C(c1ccccc1)c1ccccc1-2 | CI | 0 |
Oc1ncnc2c1C(c1ccccc1)c1ccccc1-2 | CI | 0 |
O=C1C(O)=C(Sc2ccccc2)C(=O)c2ccccc21 | CI | 0 |
O=C1C(O)=C(Sc2ccc(Cl)cc2)C(=O)c2ccccc21 | CI | 0 |
CC1c2nc(N)nc(N)c2CN1C(=O)c1ccccc1 | CI | 0 |
Cc1nc(N)c2c(n1)C(C)N(C(=O)c1ccccc1)C2 | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccccc1 | CI | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1Cc1ccccc1 | CI | 0 |
C=CCOc1cc2c(ccc1=O)-c1c(cc(OC)c(OC)c1OC)CCC2NC(C)=O | CI | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(OC)cc1C(NC(C)=O)CC2 | CI | 0 |
O=c1n(-c2ccccc2)c(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1 | CI | 0 |
O=c1n(-c2ccc(Cl)c(Cl)c2)c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)n1-c1ccc(Cl)c(Cl)c1 | CI | 0 |
COc1ccc2c3c1OC1C4(OC)C=CC5(c6c(OC)ccc(O)c64)C(C2)N(C)CCC315 | CI | 0 |
COc1ccc2c3c1OC1(C)C4(OC)C=CC5(c6c(O)ccc(O)c64)C(C2)N(C)CCC351 | CI | 0 |
O=c1ccn(Cc2ccccc2)c(=S)[nH]1 | CI | 0 |
Cc1cn(Cc2ccccc2CCO)c(=S)[nH]c1=O | CI | 0 |
COc1ccc2c3c([n+](C)cc2c1OC)-c1cc2c(cc1C3)OCO2.O=[N+]([O-])O | CI | 0 |
COc1cc2c[n+](C)c3c(c2cc1OC)Cc1cc2c(cc1-3)OCO2 | CI | 0 |
CCCCCC1C(=O)N2C=C(c3ccccc3)c3ccccc3N2C1=O | CI | 0 |
CCCCC1C(=O)N2C=C(c3ccccc3)c3ccccc3N2C1=O | CI | 0 |
CC12NC(=O)NC(=O)N1CCS2 | CI | 0 |
CC(C)C12NC(=O)NC(=O)N1CCS2 | CI | 0 |
O=C1c2ccccc2-c2c(Br)c3ccccc3c(=O)n21 | CI | 0 |
O=C1c2ccccc2-c2cc3ccccc3c(=O)n21 | CI | 0 |
Nc1c(N=O)c(=O)n(Cc2ccccc2)c(=O)n1Cc1ccccc1 | CI | 0 |
O=c1c(F)cn(Cc2c(Cl)cccc2Cl)c(=O)n1Cc1c(Cl)cccc1Cl | CI | 0 |
Cc1ccccc1NP1(=O)OCCCN1Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
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