smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ccc(S(=O)(=O)N2CC2CCCCC=O)cc1 | 0 |
CC(=O)Oc1cccc2c(C=NNC(N)=S)ncc(C)c12 | 0 |
CCN(C(C)=O)c1cnc(C=NNC(N)=S)c2ccccc12 | 0 |
Cc1ccc(S(=O)(=O)CC2CCCn3c2c(C#N)c2ccccc23)cc1 | 0 |
CC1(C)CC(=O)C2(CC(CSc3ccccc3)C(CS(=O)(=O)c3ccccc3)C2)C(=O)C1 | 0 |
CN(C)CCCNc1ccc2c(=O)n(CCN(C)C)c(=O)n3c4ccccc4c(=O)c1c23.Cl | 0 |
CCSc1nn(-c2c3ccccc3nc3ccccc23)c(=S)s1 | 0 |
CCSc1nnc(Sc2c3ccccc3nc3ccccc23)s1 | 0 |
CC1=CN(c2ccccc2)S2=C1c1sc3c(c1N2c1ccc(Br)cc1)CCCC3 | 0 |
Cc1cn(C2CCC(CO)(CF)O2)c(=O)[nH]c1=O | 0 |
S=C(Nc1ccc2c(c1)oc1ccccc12)c1cccs1 | 0 |
CC12Nc3ccccc3N1C(=O)c1ccccc12 | 0 |
O=S1(=O)CCN(Cc2ccccc2)C1=NS(=O)(=O)c1ccc(Cl)cc1 | 0 |
Cc1ccc(S(=O)(=O)N=C2N(C)CCCS2(=O)=O)cc1 | 0 |
O=Cc1ccc(-c2cccc([N+](=O)[O-])c2)s1 | 0 |
CC1(C)CC(=NO)c2c(nc3ccc4ccccc4c3c2-c2ccc(Cl)cc2)C1 | 0 |
COC(=O)c1ccccc1N=C(NC1CCCCCC1)NS(=O)(=O)c1ccc(C)cc1 | 0 |
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3c(=O)n2C2CCCCC2)cc1 | 0 |
Cc1c(C(=O)O)n2cnnc2c2ccccc12 | 0 |
Cc1c(C(=O)O)n2c(=S)[nH]nc2c2ccccc12 | 0 |
Cc1c(C(=O)NNc2ccccc2)n2c(=S)[nH]nc2c2ccccc12 | 0 |
Cc1cc(C)c(P2C(=C(O[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)C)C2(c2ccccc2)c2ccccc2)c(C)c1 | 0 |
CC(C)[Si]1(C(C)C)OCC2OC(n3cnc4c(N)ncnc43)C(N)C2O[Si](C(C)C)(C(C)C)O1 | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)OC2(CCCCC2)OC1=O | 0 |
CCOC(=O)c1[nH]cc(C)c1-c1c[nH]c2ccccc12 | 0 |
CCOC(=O)C1=CNC(C(=O)OCC)C1c1cccn1-c1ccccc1 | 0 |
CCOC(=O)c1[nH]cc(C)c1-c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-] | 0 |
Cc1c[nH]c(C(=O)O)c1-c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-] | 0 |
CCOC(=O)c1[nH]cc(C)c1-c1ccn(-c2ccccc2)c1 | 0 |
CCOC(=O)C1=CNC(C(=O)OCC)C1c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-] | 0 |
CCOC(=O)c1[nH]cc(C)c1-c1ccc2c(-c3ccccc3)nc3ccccc3n12 | 0 |
Cc1c[nH]c(C(=O)O)c1-c1ccc2c(-c3ccccc3)nc3ccccc3n12 | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=N.Cl | 0 |
CC(=O)OCC1OC(n2cc(C)c(-n3cncn3)nc2=O)CC1N=[N+]=[N-] | 0 |
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC | 0 |
CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 0 |
CCCCCCCCCCCCCCCCNc1nc(=O)n(C2CC(N=[N+]=[N-])C(CO)O2)cc1C | 0 |
CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n(C2CCC(COP(=O)(O)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3N=[N+]=[N-])O2)cc1C | 1 |
C1=NN=C2N3CN4CCN5CN6CN7CCN(C3)[Ni-4]457([NH+]12)[NH+]1C=NN=C61 | 0 |
C1=NN=C2N3CN4CCN5CN6CN7CCN(C3)[Cu-5]457([NH+]12)[NH+]1C=NN=C61 | 0 |
Cc1c(C(=O)O)n2c(C)nnc2c2ccccc12 | 0 |
CCOc1cc2c(cc1O)CCC1C2CCC2(C)C(N)CCC12.Cl | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccccc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccc(C)cc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccc(OC)cc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccc(Cl)cc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccc(C)cc2)N1c1ccccc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccc(C)cc2)N1c1ccc(C)cc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccc(C)cc2)N1c1ccc(OC)cc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccc(OC)cc2)N1c1ccccc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccc(OC)cc2)N1c1ccc(OC)cc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccc(Cl)cc2)N1c1ccccc1 | 0 |
C=C1c2nc3ccccc3n2C=C(c2ccc(Cl)cc2)N1c1ccc(OC)cc1 | 0 |
COC(=O)CC1CN(C(=O)OCc2ccccc2)C(C)(C)O1 | 0 |
Cc1ccc(S(=O)(=O)OCCC2CN(C(=O)OCc3ccccc3)C(C)(C)O2)cc1 | 0 |
CC1(C)OC(CCC#N)CN1C(=O)OCc1ccccc1 | 0 |
c1ccc(C(NCC2CCO2)(c2ccccc2)c2ccccc2)cc1 | 0 |
COC(=O)CC1(CNC(=O)OCc2ccccc2)OCCO1 | 0 |
COC(=O)CC(CNC(=O)OCc1ccccc1)OCc1ccc(OC)cc1 | 0 |
CC(C)CC(NC(=O)C(CCI)Cc1ccccc1)C(=O)Nc1ccccc1 | 0 |
CC(C)CC(NC(=O)C(CI)Cc1ccccc1)C(=O)Nc1ccccc1 | 0 |
CC(C)CC(NC(=O)C(CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 | 0 |
CC(C)CC(NC(=O)C(COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 | 0 |
CC(C)CC(NC(=O)C(C)(CI)Cc1ccccc1)C(=O)Nc1ccccc1 | 0 |
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CSC12 | 0 |
O=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1 | 0 |
CC(C)(C)OC(=O)C1CCC(CC(=O)Oc2ccc([N+](=O)[O-])cc2)N1 | 0 |
CC(C)(C)OC(=O)C1CCC(=S)N1Cc1ccccc1 | 0 |
CN1N(c2ccccc2)C(=O)C2=NC=C(C#N)C(=N)C21C | 0 |
CC(=O)C(=CNc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O | 0 |
CC(=O)C1=CN=C2C(=O)N(c3ccccc3)N(C)C12C | 0 |
CCOC(=O)C(=CNc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O | 0 |
CCOC(=O)C(C#N)=CNc1c(C)n(C)n(-c2ccccc2)c1=O | 0 |
CCOC(=O)C1=CN=C2C(=O)N(c3ccccc3)N(C)C2(C)C1=N | 0 |
Cc1c(NC=C(C#N)C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C | 0 |
Cc1ccc(C(=O)C2=CN=C3C(=O)N(c4ccccc4)N(C)C3(C)C2=N)cc1 | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1S | 0 |
Cc1ccc(S(=O)(=O)Nn2c(S)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1 | 0 |
Cc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | 0 |
Cc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 | 0 |
CN(C)c1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | 0 |
Cc1ccc(S(=O)(=O)Nn2c(S)c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1 | 0 |
COc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 | 0 |
COc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | 0 |
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1O | 0 |
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1S | 0 |
Cc1ccc(S(=O)(=O)Nn2c(S)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1 | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1-c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1 | 0 |
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1-c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1 | 0 |
COc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | 0 |
COc1ccc(-c2c(C#N)c(O)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 | 0 |
Cc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | 0 |
Cc1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 | 0 |
CN(C)c1ccc(-c2c(C#N)c(-c3ccccc3)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | 0 |
Cc1ccc(S(=O)(=O)Nn2c(-c3ccccc3)c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1 | 0 |
Cc1ccc(-c2c(C#N)c(-c3ccccc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccccc2)cc1 | 0 |
Cc1ccc(-c2c(C#N)c(-c3ccccc3)c(C#N)c(=O)n2NS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
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