smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccccc1Cl | CI | 0 |
CCCNC(=O)c1nc(SC)sc1NC(=O)c1ccccc1 | CI | 0 |
CCCNC(=O)c1nc(SC)sc1NC(=O)c1ccc(OC)cc1 | CI | 0 |
COC(=NN=Cc1ccccc1F)c1ccncc1 | CI | 0 |
COC(=NN=Cc1cccc(Cl)c1)c1ccncc1 | CI | 0 |
COC(=NN=Cc1ccc(Cl)cc1)c1ccncc1 | CI | 0 |
COC(=NN=Cc1cccc(C(F)(F)F)c1)c1ccncc1 | CI | 0 |
COC(=NN=Cc1ccc(C(F)(F)F)cc1)c1ccncc1 | CI | 0 |
COC(=NN=Cc1ccc(Cl)cc1Cl)c1ccncc1 | CI | 0 |
COC(=NN=Cc1ccc(Cl)c(Cl)c1)c1ccncc1 | CI | 0 |
COC(=NN=Cc1ccc(OC)cc1OC)c1ccncc1 | CI | 0 |
COC(=NN=Cc1cc(OC)ccc1OC)c1ccncc1 | CI | 0 |
COC(=NN=Cc1ccc(OC)c(OC)c1)c1ccncc1 | CI | 0 |
COC(=NN=C(c1ccccc1)C(F)(F)F)c1ccncc1 | CI | 0 |
Oc1ncnc2c1sc(=S)n2-c1ccccc1 | CI | 0 |
S=c1sc2c(Cl)ncnc2n1-c1ccccc1 | CI | 0 |
[N-]=[N+]=Nc1ncnc2c1sc(=S)n2-c1ccccc1 | CI | 0 |
Nc1ncnc2c1sc(=S)n2-c1ccccc1 | CI | 0 |
OCCN(CCO)c1ncnc2c1sc(=S)n2-c1ccccc1 | CI | 0 |
Oc1nc(S)nc2c1sc(=S)n2-c1ccccc1 | CI | 0 |
S=c1sc2c(S)nc(S)nc2n1-c1ccccc1 | CI | 0 |
S=c1sc2c(Cl)nc(Cl)nc2n1-c1ccccc1 | CI | 0 |
Cc1nc(O)c2sc(=S)n(-c3ccccc3)c2n1 | CI | 0 |
Cc1nc(N(CCO)CCO)c2sc(=S)n(-c3ccccc3)c2n1 | CI | 0 |
Cc1nc(SCC(N)=O)c2sc(=S)n(-c3ccccc3)c2n1 | CI | 0 |
CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)CC2C)CC1 | CI | 0 |
CC1CC(=O)Nc2ccccc2N1C(=O)CN1CCC(CCCCN(C)C)CC1 | CI | 0 |
CC1CC(=O)Nc2ccc(Cl)cc2N1C(=O)CN1CCC(CCCCN(C)C)CC1 | CI | 0 |
CCN(CC)CCCCC1CCN(CC(=O)N2c3cc(Cl)ccc3NC(=O)CC2C)CC1 | CI | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1CC(C)C(=O)Nc2ccccc21 | CM | 1 |
CC1CN(C(=O)CN2CCC(CCCCN(C)C)CC2)c2ccccc2NC1=O | CI | 0 |
CCN(CC)CCCCC1CCN(CC(=O)N2CC(C)C(=O)Nc3ccccc32)CC1 | CI | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)CC1C | CM | 1 |
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)CC1C | CM | 1 |
CCN(CC)CCC1CCCCN1CC(=O)N1c2ccccc2NC(=O)CC1C | CI | 0 |
CCN(CC)CCC1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)CC1C | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(OC)c(OC)c(OC)c1)OC(=O)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
CC[Sn](CC)(OC(=O)c1ccc(OC)c(OC)c1OC)OC(=O)c1ccc(OC)c(OC)c1OC | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(OC)c(OC)cc1OC)OC(=O)c1cc(OC)c(OC)cc1OC | CI | 0 |
CC[Sn](CC)(OC(=O)c1ccccc1F)OC(=O)c1ccccc1F | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cccc(F)c1)OC(=O)c1cccc(F)c1 | CI | 0 |
CC[Sn](CC)(OC(=O)c1ccc(F)cc1)OC(=O)c1ccc(F)cc1 | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1c(F)cccc1F)OC(=O)c1c(F)cccc1F | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cccc(F)c1F)OC(=O)c1cccc(F)c1F | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(F)cc(F)c1)OC(=O)c1cc(F)cc(F)c1 | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(F)ccc1F)OC(=O)c1cc(F)ccc1F | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1ccc(C)c(N)c1)OC(=O)c1ccc(C)c(N)c1 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)Nc2ccccc2)cc1 | CI | 0 |
COc1ccc(NC(=O)C(=Cc2ccc(N(CCC#N)CCC#N)cc2)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 | CI | 0 |
COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2)cc1OC | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2cccc(C(=O)NCCCO)c2)cc1 | CI | 0 |
O=C(Nc1cccc(C(=O)NCCCO)c1)C(=Cc1ccccc1)NC(=O)c1ccccc1 | CI | 0 |
NNC(=O)c1ccccc1NC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1 | CI | 0 |
NNC(=O)c1ccccc1NC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | CI | 0 |
O=C(Nc1ccccc1C(=O)NCCCO)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | CI | 0 |
O=C(Nc1ccccc1C(=O)O)C(=Cc1ccccc1)NC(=O)c1ccccc1 | CI | 0 |
O=C(Nc1ccccc1C(=O)O)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | CI | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2C(=O)O)cc1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(Cl)cc2)=NNC(=N)N)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(Cl)cc2)=NNC(=S)NN)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(Cl)cc2)=NNC(=O)C[N+](C)(C)C)s1.[Cl-] | CI | 0 |
COc1cc(C=CC(=NNC(N)=S)c2sc(NNC(C)=O)nc2C)ccc1O | CI | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc([N+](=O)[O-])cc2)=NN)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccccc2O)=NNC(=N)N)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2cccc([N+](=O)[O-])c2)=NNC(=S)NN)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc([N+](=O)[O-])cc2)=NNC(N)=S)s1 | CI | 0 |
COc1cc(C=CC(=NNC(=S)NN)c2sc(NNC(C)=O)nc2C)ccc1O | CI | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc([N+](=O)[O-])cc2)=NNC(N)=O)s1 | CI | 0 |
Cc1nc(C(N)=S)sc1C(C=Cc1ccc(Cl)c(Cl)c1)=NNC(C)(C)C | CI | 0 |
CCNc1c(C(=O)N(CC)CC)c(O)nc2ncccc12 | CI | 0 |
Cc1cc2ccc(N)nc2nc1O | CI | 0 |
CC(=O)Nc1ccc2cc(C)c(O)nc2n1 | CI | 0 |
Cc1ccnc2nc(N)ccc12 | CI | 0 |
Cc1cc(C)c2cc(N)c(Cl)nc2n1 | CI | 0 |
CC(=O)Nc1ccc2c(C(=O)O)c(C)c(O)nc2n1 | CI | 0 |
Cc1cc(Cl)nc2nc(Cl)c(N)cc12 | CI | 0 |
Nc1ccc2c(O)cc(O)nc2n1 | CI | 0 |
OCCN(CCO)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 | CI | 0 |
O=[N+]([O-])c1cc2ccc(N(CCO)CCO)nc2nc1N(CCO)CCO | CI | 0 |
OCCN(CCO)c1ccc2ccc(N(CCO)CCO)nc2n1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
O=C(Nc1ccccc1[N+](=O)[O-])C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
O=C(Nc1ccccc1C(=O)O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
CC(=O)c1ccccc1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
N#Cc1ccccc1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
Cc1c(Cl)cccc1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | CI | 0 |
N#Cc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 | CI | 0 |
CN(C)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)C(=O)c2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc(F)c2)C(=O)c2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc(Br)c2)C(=O)c2ccccc21 | CI | 0 |
N#Cc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
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