smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1=NN(c2ccccc2)C(=O)C1C(=O)C(=O)Nc1ccc(C)cc1C | 0 |
Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C | 0 |
C[N+](C)(C)CC(=O)NN=C(C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)C(C#N)C1=NC(c2ccc([N+](=O)[O-])cc2)=[S+]C1.[Cl-] | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(CC(=O)c1sc(C(N)=S)nc1C)=NN | 0 |
Cc1nc(C(N)=S)sc1C(=O)CC(=O)C(=O)Nc1ccccc1[N+](=O)[O-] | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2nc1O | 0 |
COC(=O)C(=NN)C(C(=O)C(=O)Nc1n[nH]c(=S)[nH]1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
NC(=O)NN=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(Br)cc1 | 0 |
COC(=O)C(C(=NNC(N)=O)C(=O)Nc1c(C)cccc1C(C)(C)C)c1nc2ccc(Cl)cc2nc1O | 0 |
CCCCN(CC)C(=O)C(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
Cc1cc(Cl)ccc1NC(=O)C(=NNC(C)(C)C)C(C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)C(=O)Nc1ccccc1C(=O)OC)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
COC(=O)C(=NNC(C)(C)C)C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccccc2nc1O | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C(=O)Nn1c(=S)[nH]c2ccccc2c1=O | 0 |
CCOc1ccccc1NC(=O)C(=O)C1C(=O)Nc2ccccc2S1=O | 0 |
Cc1cccc(C)c1NC(=O)C(=O)Nn1c(NN)nc2ccccc2c1=O | 0 |
CC1=C(NC(=O)C(=O)NNC(=O)c2ccncc2)C(=O)c2ccccc2C1=O | 0 |
NS(=O)(=O)c1cc2c(cc1Cl)N=C(C(=O)NNC(=O)c1ccncc1)N=S2(=O)O | 0 |
Cc1cccc(NC(=O)C(=NN)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1C | 0 |
COC(=O)C(Cc1nc2ccccc2nc1O)C(=O)C(=O)Nc1ccc(F)cc1 | 0 |
CC(C)(C)NN=C(C(=O)Nc1cccc(Cl)c1)C1C(=O)Nc2ccccc2S1=O | 0 |
NC(=O)NN=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
CC(=O)c1cccc(NC(=O)C(=NNC(C)(C)C)c2c(O)c3ccccc3oc2=O)c1 | 0 |
O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | 0 |
Cc1cc(Cl)ccc1NC(=O)C(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
COC(=O)c1ccccc1NC(=O)C(=O)NNC(=O)c1ccncc1 | 0 |
O=C(Nc1nc(=S)[nH][nH]1)C(=O)C1C(=O)Nc2ccccc2S1=O | 0 |
O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1nc2ccccc2[nH]1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C#N)c1nc2ccccc2nc1O | 0 |
COC(=O)C(=NNC(C)(C)C)C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)ccc1Cl | 0 |
COc1ccccc1NC(=O)C(=O)C1C(=O)Nc2ccccc2S1=O | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccccc2nc1O | 0 |
O=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc2c(c1)OCO2 | 0 |
CCc1cccc(CC)c1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2c(CC)cccc2CC)C1c1ccc2c(c1)OCO2 | 0 |
NN=C(CC1OC(=O)c2ccccc21)c1ccco1 | 0 |
NC(=O)NN=C(CC1OC(=O)c2ccccc21)c1ccco1 | 0 |
O=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccco1 | 0 |
COc1cc(C(O)C(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)ccc1O | 0 |
O=[N+]([O-])c1ccc(C(O)C(=NO)c2nc3ccc(Cl)cc3nc2O)cc1 | 0 |
NC(=O)NN=C(CC1OC(=O)c2ccccc21)c1ccc([N+](=O)[O-])cc1 | 0 |
CC(C(=NNc1ccccc1)c1ccc(O)cc1)C1C(=O)Oc2ccccc21 | 0 |
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)C(O)c2ccccc2Cl)cc1 | 0 |
O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccco3)c(O)nc2c1 | 0 |
N=C(N)N=C(C=Cc1ccccc1)CC1OC(=O)c2ccccc21 | 0 |
COc1ccc(C(=NNc2ccccc2)C(c2ccc(OC)cc2)C2OC(=O)c3ccccc32)cc1 | 0 |
Cn1c(=O)cc2[nH]c3ccccc3n2c1=O | 0 |
O=C1NC(=O)c2ccc([N+](=O)[O-])c3cccc1c23 | 0 |
CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | 0 |
CC(=O)C=C1Nc2ccccc2-n2nnnc21 | 0 |
CCOC(=O)C=C1Nc2ccccc2-n2nnnc21 | 0 |
COC(=O)CCn1c(=N)[nH]c2c1c(=O)n(C)c(=O)n2C | 0 |
COc1cc2c(c(OC)c1OC)C1CCCCCC1CCC2=O | 0 |
c1ccc(CN2CCCCC(Sc3ccccc3)CC2)cc1 | 0 |
N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2O)cc1.O=S(=O)(O)CCO | 0 |
COc1cc(O)c2c(c1)cc(O)c1c(=O)cc(C)oc12 | 0 |
COc1cc(OS(=O)(=O)O)c2c(c1)cc(O)c1c(=O)cc(C)oc12 | 0 |
Cc1c(N(C)C)ccc2c(=O)c3cccc(CC(=O)O)c3oc12.[NaH] | 0 |
C(C=CN1CCCC1)=Cc1nc(N2CCCC2)c2ccccc2n1 | 0 |
Cc1ncc([N+](=O)[O-])n1CCNCCCn1ccnc1[N+](=O)[O-].Cl | 0 |
Cl.O=[N+]([O-])c1cccc2nccc(NCC(O)CO)c12 | 0 |
Cl.O=[N+]([O-])c1cccc2nccc(NCCN3CCOCC3)c12 | 0 |
Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C.Cl | 0 |
Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C.Cl | 0 |
O=C(NCCCn1ccnc1[N+](=O)[O-])C(=O)NCCCn1ccnc1[N+](=O)[O-] | 0 |
CC(C)OP(=O)(OC(C)C)C(C[Sn](C)(C)Cl)P(=O)(OC(C)C)OC(C)C | 0 |
COc1cc(-c2c(C)c(C)nc(OC)c2C#N)cc(OC)c1OC | 1 |
O=[N+]([O-])c1ccc(COc2cccc3cccnc23)cc1 | 0 |
CC=CC(=O)Oc1cccc2cccnc12.Cl | 0 |
O=C(C=Cc1ccccc1)Oc1cccc2cccnc12 | 0 |
CCOc1cccc2cccnc12 | 0 |
c1ccc(COc2cccc3cccnc23)cc1 | 0 |
CCOc1cccc2ccc[n+](CC)c12.[I-] | 0 |
[Cl-].c1ccc(COc2cccc3ccc[n+](Cc4ccccc4)c23)cc1 | 0 |
O=C(OC1CCC(=C2SCCCS2)C1C1SCCCS1)c1ccccc1 | 0 |
CN1N=C(Nc2ccccc2)Sc2c1cnn(-c1ccccc1)c2=O | 0 |
O=C(c1ccccc1)N1CCN2CCN=C(c3ccccc3)C21c1ccccc1 | 0 |
CCOC(=O)C12C(C)=CC(=O)OC1(C)C1C(=O)NC(=O)C12 | 0 |
CCOC(=O)C12C(C)=CC(=O)OC1(C)CC2C#N | 0 |
CCOC(=O)C1=C(C)C2C3C(=O)NC(=O)C3C1(C)C1C(=O)NC(=O)C21 | 0 |
CCOC(=O)C1=C(C)C2C3C(=O)OC(=O)C3C1(C)C1C(=O)OC(=O)C21 | 0 |
O=C(O)Cc1cccc2c1Oc1ccccc1S2.[NaH] | 0 |
CC1CCCN(N=Nc2ccc(C(O)(C(=O)OC3CN4CCC3CC4)c3ccccc3)cc2)C1 | 0 |
O=c1ccn(C2OC(CO)C(F)C2F)c(=O)[nH]1 | 0 |
N=c1ccn(C2OC(CO)C(F)C2F)c(=O)[nH]1 | 0 |
Nc1nc(O)c2ccn(C3C=CC(CO)C3)c2n1 | 0 |
O=S(=O)(O)c1cccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)c1.[NaH] | 0 |
O=C(O)c1cc(O)c2ccc(N=Nc3ccc(C=Cc4ccc(N=Nc5ccc6c(O)cc(C(=O)O)nc6c5O)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)c(O)c2n1.[NaH] | 1 |
O=C(O)c1cc(CNc2ccc(C=Cc3ccc(NCc4ccc(O)c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1O.[NaH] | 1 |
CC(=NNS(=O)(=O)c1ccc(C)cc1)c1cc2ccccc2n1C | 0 |
CN(C)C(=O)CC(C(=O)O)c1c[nH]c2ccccc12 | 0 |
COc1cc(C(C)O)c[n+](CCc2c[nH]c3ccccc23)c1.[Br-] | 0 |
Cn1cc(C(=O)C[n+]2ccccc2)c2ccccc21.[I-] | 0 |
CCC12C=CC[N+]3(CCc4c([nH]c5ccccc45)C3C1)C2.[O-][MgH] | 0 |
CCC12CCCN(C1)C(=O)Cc1c([nH]c3ccccc13)C(=O)C2 | 0 |
CC=C1C=C(OC)CN(CCc2c[nH]c3ccccc23)C1 | 0 |
COc1cc(C(C)O)c[n+](CCC2CNc3ccccc32)c1.[Br-] | 0 |
CCC12C=CCN(CCc3c([nH]c4ccccc34)C=C1)C2 | 0 |
CC(C)CC1=CC(=O)CN(CCc2c[nH]c3ccccc23)C1 | 0 |
CCN(N=C1CC2C=CCN(C2)C(=O)Cc2c1[nH]c1ccccc21)S(=O)(=O)c1ccc(C)cc1 | 0 |
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