smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)NN=C1C(C)(C)C(=NNC(=O)OC)C1(C)C | 0 |
CN(C)CC(C(Cc1ccccc1)=NNC(=O)C[n+]1ccccc1)c1ccccc1.[Cl-] | 0 |
CCCCN(CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=NNC(=O)C[N+](C)(C)C.[Cl-] | 0 |
CCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(=O)c1ccncc1 | 0 |
O=[N+]([O-])c1cccc(-c2oc(C=Nc3ccccc3)c([N+](=O)[O-])c2-c2cccc([N+](=O)[O-])c2)c1 | 0 |
COC(=O)NN=C1C(C)(C)C(=O)C1(C)C | 0 |
CCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(=S)NN | 0 |
CCCCN(CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=NNC(=S)NN | 0 |
CCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(N)=S | 0 |
COC(=O)NN=C(Cc1ccccc1)CN(C)C | 0 |
CC(CC(=O)Nc1ccc(Cl)cc1)=NNC(N)=S | 0 |
CC(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC(CC(=O)NCCc1ccccc1)=NNC(=O)C[n+]1ccccc1.[Cl-] | 0 |
CC(CC(=O)Nc1ccc(C)c(C)c1)=NNC(N)=S | 0 |
CC(CC(=O)Nc1ccc(Cl)cc1)=NNC(=O)C[n+]1ccccc1.[Cl-] | 0 |
CC(CC(=O)Nc1ccccc1C)=NNS(=O)(=O)c1ccc(C)cc1 | 0 |
CC(CC(=O)Nc1ccc(C)cc1C)=NNC(=N)N | 0 |
CC(CC(=O)Nc1cc(C)ccc1C)=NNC(=N)N | 0 |
CC(CC(=O)NCCc1ccccc1)=NNS(=O)(=O)c1ccc(C)cc1 | 0 |
CC(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=NNC(=N)N | 0 |
CC(=NNC(=O)C[N+](C)(C)C)c1sc(-c2cccnc2)nc1C.[Cl-] | 0 |
CC(CC(=O)Nc1ccccc1[N+](=O)[O-])=NNC(N)=O | 0 |
CC(CC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(N)=S | 0 |
CC(CC(=O)Nc1cccc(Cl)c1C)=NNC(=O)c1ccncc1 | 0 |
COC(=O)NN=C(C)CC(=O)Nc1cccc([N+](=O)[O-])c1 | 0 |
CC(CC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)C[n+]1ccccc1.[Cl-] | 0 |
CC(CC(=O)Nc1cc(C)ccc1C)=NNC(=O)c1ccncc1 | 0 |
CC(CC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)CC#N | 0 |
CC(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)=NNC(N)=O | 0 |
CC(CC(=O)Nc1ccccc1)=NNC(N)=S | 0 |
CCN(CC)C(=O)CC(C)=NNC(=O)c1ccncc1 | 0 |
CC(CC(=O)Nc1ccc(C)c(C)c1)=NNC(N)=O | 0 |
CC(CC(=O)Nc1ccc(C)cc1)=NNC(N)=S | 0 |
COC(=O)NN=C(C)CC(=O)Nc1ccc(Cl)cc1 | 0 |
CC(CC(=O)Nc1cccc(Cl)c1C)=NNC(N)=S | 0 |
CC(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)=NNS(=O)(=O)c1ccc(C)cc1 | 0 |
CC(CC(=O)Nc1ccc(C)c(C)c1)=NN(c1ccccc1)c1ccccc1 | 0 |
CC(CC(=O)Nc1cccc(Cl)c1C)=NNC(=N)N | 0 |
CNN=C(C)CC(=O)Nc1cccc(Cl)c1C | 0 |
CC(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=NNC(N)=O | 0 |
CC(CC(=O)Nc1cccc(C)c1C)=NNC(N)=S | 0 |
Cc1cc(C)nc(C(=NNC(N)=O)C(=O)Nc2nc3ccc(C)cc3s2)c1 | 0 |
CCOc1ccc2nc(NC(=O)C(=O)C(C#N)CC(C)(C)C=O)sc2c1 | 0 |
COC(=O)CCC(=O)CC(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl | 0 |
Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3cc3c(OCc4ccccc4)cccc32)cc1 | 0 |
Cn1c(=O)[nH]c2c(c1=O)Cc1ccccc1S2(=O)=O | 0 |
CC(C)C(N=C1CC2CCC1(C(=O)Nc1ccccc1O)C2(C)C)c1ccccc1 | 1 |
COC(=O)C(C(=NO)C(=O)Nc1ccc(Br)cc1)c1nc2ccccc2nc1O | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)C(Cc1nc2ccccc2nc1O)C(=O)OC | 0 |
COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)cc1C | 0 |
COC(=O)C(CC1=C(O)Nc2ccccc2N1)C(=NNC(N)=O)C(=O)Nc1ccccc1C | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)OC)C(=O)C(=O)Nc1ccc(Cl)cc1 | 0 |
COC(=O)C(CCS(=O)(=O)CC(=O)C(=O)Nc1cccc(C(C)=O)c1)C(=O)OC | 0 |
COC(=O)C(=NO)C(C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)O | 0 |
O=C1CS(=O)c2ccccc2N1 | 0 |
Cc1cc2nc(O)c(CCC(=O)O)nc2cc1C | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)Cc1cc(=O)oc2cc(O)ccc12 | 0 |
COC(=O)CCC(=O)CC(=O)C1=Nc2cc(Cl)c(S(N)(=O)=O)nc2S(=O)(O)=N1 | 0 |
COC(=O)C(Cc1nc2ccccc2nc1C)C(=NNC(N)=O)C(=O)Nc1cccc([N+](=O)[O-])c1 | 0 |
COC(=O)C(=O)C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(C)cc1S(=O)(=O)O | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=NO)C(=O)Nc1cccc(Cl)c1C | 0 |
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=O)C(=O)Nc1cc(C)ccc1C | 0 |
COC(=O)C(C(=O)c1ccccc1)C(C(=O)C(=O)Nc1ccc(OC)cc1OC)C(=O)C(=O)c1ccc(C)cc1 | 0 |
COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccc(C)cc1C | 0 |
COC(=O)C(=O)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1cccc(C(C)=O)c1 | 0 |
NC1=C(Cl)C(=O)c2ccccc2C1=O | 0 |
COC(=O)C(=NO)C(C(=O)C=C(C)C)C(=O)C(=O)Nc1ccccc1C | 0 |
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=NNC(N)=O)C(=O)Nc1ccc(Cl)cc1 | 0 |
O=C(C=CC1C(=O)NC(=O)NC1=O)CC(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | 0 |
COC(=O)C(Cc1nc2ccc(Cl)cc2nc1O)C(=O)C(=O)Nc1ccccc1[N+](=O)[O-] | 0 |
O=C(Nc1ccccc1[N+](=O)[O-])C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
O=C(Nc1ccccc1C(=O)O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
N=c1nc(NC(=O)C(=O)Nc2ccccc2C(N)=O)[nH][nH]1 | 0 |
CC(=O)c1ccccc1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
COC(=O)C(C(=O)C(=O)Nc1nc(=S)[nH][nH]1)c1csc(=N)[nH]1 | 0 |
COC(=O)C(C(=O)C(=O)Nc1cccc(C)c1)c1[nH]c(=N)s[s+]1 | 0 |
N#Cc1ccccc1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
COc1ccc2[nH]c(NC(=O)C(=O)C(C(=O)c3ccccc3-c3ccccc3)C3OC(=O)c4ccccc43)[s+]c2c1 | 0 |
O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
Cc1c(Cl)cccc1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)C(C(=O)c1ccccc1-c1ccccc1)C1OC(=O)c2ccccc21 | 0 |
COC(=O)C(Cc1nc2ccccc2nc1O)C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC(C)(C)NN=C(C(=O)Nc1nc(=S)[nH][nH]1)C1C(=O)Nc2ccccc2S1=O | 0 |
CCOP(=O)(CC(=NNC(C)(C)C)C(=O)Nc1nc2ccc(C)cc2s1)OCC | 0 |
COC(=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
NC(=O)NN=C(C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=NNC(N)=O)C(C(=O)OC)c1cnc2ccccc2n1 | 0 |
Cc1ccnc(NS(=O)(=O)c2ccc(NC3=CC(=O)C(=O)c4ccccc43)cc2)n1 | 0 |
Cc1cccc(NC(=O)C(=O)C(C2OC(=O)c3ccccc32)[N+](=O)[O-])c1C | 0 |
O=C1C=C(Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2C1=O | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=NNC(=O)c1ccncc1)C(c1cnc2ccc([N+](=O)[O-])cc2n1)[N+](=O)[O-] | 0 |
COC(=O)C(=NNC(N)=S)C(C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1 | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cc(C)ccc1C)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
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