smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1CCCc2c1c1ccc3c(O)cccc3c1oc2=O | CI | 0 |
CCC1CCc2c(c(=O)oc3c2cc(OC)c2cccc(OC)c23)C1 | CM | 1 |
CCOC=C1C(=O)N(C(C)=O)c2cc(OC)c(OC)cc21 | CI | 0 |
CCCCC(=O)N1C(=O)C(=CN(C)C)c2cc(C=O)ccc21 | CI | 0 |
COC(=O)C=C1C(=O)N(C(C)=O)c2ccccc21 | CI | 0 |
CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O | CI | 0 |
CCCC[As](CCCC)SC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1 | CI | 0 |
CCCCCCCCCCCCCC(=O)OCC(CCS(=O)(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1)OC(=O)CCCCCCCCCCCCC | CM | 1 |
Ic1nc(-c2ccccc2)[nH]c1I | CI | 0 |
O=[N+]([O-])c1cnc(-c2ccc(F)cc2)n1CCO | CI | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1cnc(-c2ccccc2)[nH]1 | CI | 0 |
O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3cccc4ccccc34)c(S(=O)(=O)O)c2)cc1 | CI | 0 |
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(N=Nc4ccccc4)cc3)c(O)ccc2c1 | CI | 0 |
O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1 | CI | 0 |
COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O | CI | 0 |
COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O | CI | 0 |
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1O | CI | 0 |
COc1c2c(cc3c1OCO3)C13C=CC(OC)CC1N(CC3)C2.[O-][Cl+3]([O-])([O-])O | CI | 0 |
COc1c2c(cc3c1OCO3)C13C=CC(OC)CC1N(C2)CC3O | CI | 0 |
COC1C=CC23c4cc5c(cc4CN(CC2O)C3C1)OCO5 | CI | 0 |
O=S(c1ccccc1O)S(=O)c1ccccc1O | CM | 1 |
O=S(c1ccc(Cl)cc1)S(=O)c1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(S(=O)S(=O)c2ccc(C)cc2)cc1 | CI | 0 |
C=C1C(=O)OC(CCCCCCCCCCCCC)C1C(=O)O | CI | 0 |
C[Si](C)(C)OC=C1CCOC1=O | CI | 0 |
C=C1C(=O)OC(CCCCC)C1C(=O)O | CI | 0 |
CC(C=Cc1ccccc1)=NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)NN=CC=Cc2ccccc2)cc1 | CI | 0 |
CC(C=Cc1ccccc1)=NNS(=O)(=O)c1ccc(N)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)NN=Cc2ccco2)cc1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=Cc2ccco2)cc1 | CI | 0 |
Nc1ccc(S(=O)(=O)NN=Cc2ccco2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(N=Nc2ccc(O)c3c(O)cc(S(=O)(=O)O)cc23)cc1S(=O)(=O)O | CI | 0 |
Cc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)c1 | CI | 0 |
O=Nc1ccc2ccccc2c1N=Nc1ccccc1C(=O)O.[NaH] | CI | 0 |
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 | CI | 0 |
O=c1c(-c2cccc(O)c2O)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 | CI | 0 |
CC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)C1O | CI | 0 |
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1 | CI | 0 |
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1 | CI | 0 |
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1 | CM | 1 |
O=C1OC(=O)C2C1C(c1ccccc1)N1C3C(=O)OC(=O)C3C(c3ccccc3)N21 | CI | 0 |
O=C1OC(=O)C2C1C(c1ccc(Cl)cc1)N1C3C(=O)OC(=O)C3C(c3ccc(Cl)cc3)N21 | CI | 0 |
O=C1OC(=O)C2C1C(c1ccc([N+](=O)[O-])cc1)N1C3C(=O)OC(=O)C3C(c3ccc([N+](=O)[O-])cc3)N21 | CI | 0 |
CCCN=c1ssc(=O)n1CCC | CI | 0 |
CCCCN=c1ssc(=O)n1CCCC | CI | 0 |
CCCCCCCN=c1ssc(=O)n1CCCCCCC | CI | 0 |
O=S1OCCO1 | CI | 0 |
CS(=O)(=O)OCC1OS(=O)OC1COS(C)(=O)=O | CI | 0 |
O=S1OCC(CCCl)O1 | CI | 0 |
CCSc1ccc(N=[N+]([O-])c2ccc(SCC)c(Cl)c2)cc1Cl | CI | 0 |
CCOC(=O)c1ccc(N=[N+]([O-])c2ccc(C(=O)OCC)cc2)cc1 | CI | 0 |
[O-][N+](=Nc1ccccc1CO)c1ccccc1CO | CI | 0 |
OC1COCOC1C(O)C1OCOCC1O | CI | 0 |
CC1(C)OC(C#N)CC(CC2(C#N)CC(CCl)OC(C)(C)O2)O1 | CI | 0 |
C=CCC1(C#N)CC(CC2(C#N)CC(CCl)OC(C)(C)O2)OC(C)(C)O1 | CI | 0 |
O=C1OC(=O)c2c1ccc1ccccc21 | CI | 0 |
Cc1cccc2c3c(ccc12)C(=O)OC3=O | CI | 0 |
O=C1OC(=O)c2c1ccc1ccc(Cl)cc21 | CI | 0 |
COc1ccc(C=C2CN(C)CC3=C2OC(N)=C(C#N)C3c2ccc(OC)cc2)cc1 | CI | 0 |
Cc1ccc(C=C2CN(C)CC3=C2OC(N)=C(C#N)C3c2ccc(C)cc2)cc1 | CI | 0 |
COc1ccc(C=C2CN(C)CC3C2=NC(=S)NC3c2ccc(OC)cc2)cc1 | CI | 0 |
Cc1ccc(C=C2CN(C)CC3C2=NC(=S)NC3c2ccc(C)cc2)cc1 | CI | 0 |
COc1ccc(C=C2CN(C)CC3C2=NN(c2ccccc2)C3c2ccc(OC)cc2)cc1 | CI | 0 |
Cc1ccc(C=C2CN(C)CC3C2=NN(c2ccccc2)C3c2ccc(C)cc2)cc1 | CI | 0 |
Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(C[N+](=O)[N-]Nc3ccc([N+](=O)[O-])cc3)O2)c(=O)[nH]c1=O | CI | 0 |
CCOC(=O)c1ccc(N[N-][N+](=O)CC2OC(n3ccc(=O)[nH]c3=O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)cc1 | CI | 0 |
C=C(C)C1CCC2(COC(=O)CC3(CC(=O)O)CCCC3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)C5CCC43C)C12 | CI | 0 |
CC(C)C1CCC2(COC(=O)CC3(CC(=O)O)CCCC3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC6(CC(=O)O)CCCC6)C(C)(C)C5CCC43C)C12 | CI | 0 |
COc1c(Cl)cc(C(=CCNC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N | CI | 0 |
COC(=O)c1cc(C(=CCNC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CI | 0 |
O=C(Nc1ccccc1)c1cc(S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)c(SSc2cc(Cl)c(C(=O)Nc3ccccc3)cc2S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)cc1Cl | CI | 0 |
O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)c(SSc2cc(Cl)c(C(=O)Nc3ccc(Cl)cc3)cc2S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)NC2=Nc3ccccc3C(c3ccccc3)N2)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)NC2=Nc3ccc(Cl)cc3C(c3ccccc3)N2)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)NC2=NNC(C)CN2)c(S)cc1Cl | CI | 0 |
COC(=O)c1cc(S(=O)(=O)NC2=NNC(C)CN2)c(S)cc1Cl | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccc[nH]2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2cccn2C)CCCN(S(=O)(=O)c2ccc(C)cc2)C1 | CI | 0 |
CCC1(CC=C(C)C)Oc2cccnc2-n2cccc2C1=O | CI | 0 |
CC=CCC1(CC)Oc2cccnc2-n2cccc2C1=O | CI | 0 |
Cc1ccc(-c2csc(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2CCO)cc1 | CI | 0 |
C=CCn1c(-c2ccc(Cl)cc2Cl)csc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O.Cl | CI | 0 |
CCOC(=O)c1c2ccccc2n2c(=O)n(-c3ccc(OC)cc3)nnc12 | CM | 1 |
CCOC(=O)c1c2ccccc2n2c(=O)n(-c3ccccc3)nnc12 | CI | 0 |
CCOC(=O)CC1C(C(=O)OCC)=CN2C(=C1C(=O)OCC)Nc1cccc3cccc2c13 | CI | 0 |
CCOC(=O)C1=C2Nc3cccc4cccc(c34)N2C=C(C(C)=O)C1CC(C)=O | CI | 0 |
COC(=O)C1(C(=O)OC)N=C(C)OC1c1ccccc1O | CI | 0 |
CCOC(=O)C(O)(CC1=NC(C(=O)OC)(C(=O)OC)C(c2cccc(C=O)c2)O1)C(=O)OCC | CI | 0 |
CCOC(=O)c1cn(-c2ccccc2)c(=S)n2c1nc1ccccc12 | CI | 0 |
CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2)c(=S)n2c1nc1ccccc12 | CI | 0 |
O=P1(Oc2ccccc2)NCc2ncccc2O1 | CI | 0 |
Cc1cc(OP2(=O)NCc3ncccc3O2)ccc1Cl | CI | 0 |
Cc1noc(C(F)(F)Sc2ncccn2)n1 | CM | 1 |
CCCc1noc(C(F)(F)Sc2ncccn2)n1 | CI | 0 |
FC(F)(Oc1ccc2ccccc2c1)c1nc2ccccc2o1 | CI | 0 |
Oc1cc2ccccc2cc1OC(F)(F)c1nc2ccccc2o1 | CI | 0 |
Nc1cc(N2CCOCC2)nc(=O)n1-c1ccc(Cl)cc1 | CI | 0 |
Nc1cc(N2CCOCC2)nc(=O)n1-c1ccccc1 | CI | 0 |
N#Cc1c(N2CCOCC2)ncn(-c2ccccc2)c1=O | CI | 0 |
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