smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1N=C2SC=C(NC(=S)Nc3ccccc3)N2NC12c1ccccc1-c1ccccc12 | 0 |
C=CCNC(=O)NC1=CSC2=NC(=O)C3(NN12)c1ccccc1-c1ccccc13 | 0 |
Cl.OCC(O)C1NCC(O)C1O | 0 |
O=c1ccc(-c2ccc(-n3ccnc3)cc2)nn1CCO | 0 |
O=C1CSc2ccnc(=O)n21 | 0 |
NC(=O)c1cc(-c2ccc(-n3ccnc3)cc2)nnc1O | 0 |
CSC1=NC(=O)CCN1C1OCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCCN(CCC)C(=S)S.[NaH] | 0 |
CCCCN(CCCC)C(=S)S.[NaH] | 0 |
S=C(S)N(Cc1ccccc1)Cc1ccccc1.[NaH] | 0 |
S=C(S)N1CCCCC1.[NaH] | 0 |
CCCCc1ccc2[n+](c1)C(C(=O)OCC)=PC2 | 0 |
COc1c(C(CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2 | 0 |
CC(C)C(=O)Oc1cc2c(=O)oc3c(OC(=O)C(C)C)c(OC(=O)C(C)C)cc4c(=O)oc(c1OC(=O)C(C)C)c2c34 | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(C(=O)O)O2)c(=O)[nH]c1=O | 1 |
Cc1cn(C2CC(N)C(C(=O)O)O2)c(=O)[nH]c1=O | 0 |
COc1ccc(CCNC(=S)NC=C2C(=O)c3ccccc3C2=O)cc1OC | 0 |
N#CC(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(N)=O | 0 |
Cc1cccc(C)c1NC(=S)NC=C(C#N)C(N)=O | 0 |
CN(NC(=O)C(=Cc1ccco1)NC(=O)c1ccccc1)c1cnnc(O)c1Cl | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(N)=O | 0 |
CCOC(=O)C(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)OCC | 0 |
CN(NC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1)c1cnnc(O)c1Cl | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(-c2ccc(O)c(O)c2)cs1 | 0 |
CCOC(=O)Cc1csc(NC=C2C(=O)Oc3ccccc3C2=O)n1.Cl | 0 |
CN(NC(=O)C(=Cc1cc(Cl)cc(Cl)c1O)NC(=O)c1ccccc1)c1cnn(-c2ccccc2)c(=O)c1Cl | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)c1ccccc1 | 0 |
CCOC(=O)C(=O)C(=CNC(=S)Nc1c(CC)cccc1CC)C(=O)OCC | 0 |
CN(NC(=O)C(=Cc1c(O)ccc2ccccc12)NC(=O)c1ccccc1)c1cnnc(O)c1Cl | 0 |
CC1(C)CC(=O)C(=CNC(=S)NCc2ccccc2)C(=O)C1 | 0 |
N#CC(=CN1C(=O)CC(=O)NC1=S)C(N)=O | 0 |
NC(=O)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(N)=O | 0 |
NC(=O)C(=CNC(=S)NCc1ccccc1)C(N)=O | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(=O)c1ccccc1 | 0 |
CCOc1ccc(NC(=S)NC=C(C#N)C(N)=O)cc1 | 0 |
N#CC(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(N)=O | 0 |
CC1(C)CC(=O)C(=CNC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)C1 | 0 |
CCOc1ccc(C=C2C(=O)N(C=C3C(=O)Oc4ccccc4C3=O)C(=NC(C)=O)N2C)cc1 | 0 |
CC(=O)c1sc(NC=C2C(=O)Oc3ccccc3C2=O)nc1C.Cl | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)c1ccccc1 | 0 |
CC(=O)N=C1N(C)C(=Cc2ccco2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | 0 |
N#CC(C#N)=CN1C(=O)CNC1=S | 0 |
CCOC(=O)C(=CNC(=S)Nc1cc(C)ccc1C)C(=O)OCC | 0 |
N#CC(C#N)=CN1CCNC1=S | 0 |
CC(=O)N=C1N(C)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)OCC | 0 |
N#CC(C#N)=Cn1ccc(=O)[nH]c1=S | 0 |
CC(=O)N=C1N(C)C(=Cc2ccc3c(c2)OCO3)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | 0 |
NC(=O)C(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(N)=O | 0 |
CCOP(=O)(OCC)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)OC | 0 |
Cl.Cn1c(SSc2c(-c3ccc(Cl)cc3)[nH]c(=N)n2C)c(-c2ccc(Cl)cc2)[nH]c1=N | 0 |
CC1C(=O)C23OCC1(C)C1(O)CCC(C)C21CC3=O | 0 |
CC(=O)OCC1OC(n2c(=S)[nH]c(-c3ccccc3)c(C#N)c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CSc1nc(=O)c(C#N)c(-c2ccccc2)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2c(C#N)c(=O)nc(SC)n2C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 | 0 |
Cc1cn(C2CC(ON3C(=O)c4ccccc4C3=O)C(CO)O2)c(=O)[nH]c1=O | 1 |
COCOC1C=CCCCC#CC(C)C(=O)CC1 | 0 |
COCOC1C=CCCCCc2oc(cc2C)C1 | 0 |
Cc1nn(C)c2c1C(=O)N(C)CC(=O)N2C | 0 |
CCn1nc(C)c2c1C(=O)NCC(=O)N2 | 0 |
CCn1nc(C)c2c1C(=O)NC(C)C(=O)N2 | 0 |
CC1(C)CC(=O)C(=CNC(=S)NCCc2ccccc2)C(=O)C1 | 0 |
CCOC(=O)C(=CNC(=S)c1cccnc1)C(=O)OCC | 0 |
CC(=O)C(=CNC(=S)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1ccccc1C | 0 |
N#CC(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(N)=O | 0 |
O=C(NNc1ccnc2cc(Cl)ccc12)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1 | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccc(OCC)cc1)C(=O)OCC | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(C)c(C(C)=O)s1 | 0 |
CC1(C)CC(=O)C(=CNC(=S)NC2CCCCC2)C(=O)C1 | 0 |
NC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(N)=O | 0 |
CCOC(=O)C(=CNC(=S)Nc1c(CC)cccc1C(C)(C)C)C(=O)OCC | 0 |
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C#N)C#N | 0 |
CCOC(=O)C(=CNC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)OCC | 0 |
CCOC(=O)C(=CN1CC(=O)NC1=S)C(=O)OCC | 0 |
CCOC(=O)C(=Cn1ccc(=O)[nH]c1=S)C(=O)OCC | 0 |
CCOc1ccc(NC(=S)NC=C(C(N)=O)C(N)=O)cc1 | 0 |
N#CC(=CN1CCNC1=S)C(N)=O | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)c1ccccc1 | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C1C(=O)c2ccccc2C1=O | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(-c2ccccc2)cs1 | 0 |
O=C(NNc1ccnc2cc(Cl)ccc12)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(C)cs1 | 0 |
O=C1c2cn[nH]c2N=C(Nc2ccccc2)C1N=Cc1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(-n2cnn3c(=O)c4cn[nH]c4nc23)cc1 | 0 |
COCOc1ccc(C(=O)C(C)c2ccc(OCOC)cc2OCOC)c(O)c1 | 0 |
COCOc1ccc(C2(O)Oc3cc(OCOC)ccc3C2C)c(O)c1 | 0 |
CCCCCCCC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C | 0 |
CC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-].[ClH2+] | 0 |
O=[N+]([O-])c1nccn1CCCNc1c2ccccc2[n+](O)c2ccccc12.[Cl-] | 0 |
c1ccc(C2=C3c4ccccc4C4=[N+]3[Zn-2]35[N+]6=C(C(c7ccccc7)=C7c8ccccc8C(=C4c4ccccc4)[NH+]73)c3ccccc3C6=C(c3ccccc3)C3=c4ccccc4=C2[NH+]35)cc1 | 0 |
COc1ccc(C2=C3c4ccccc4C4=[N+]3[Zn-2]35[N+]6=C(C(c7ccc(OC)cc7)=C7c8ccccc8C(=C4c4ccc(OC)cc4)[NH+]73)c3ccccc3C6=C(c3ccc(OC)cc3)C3=c4ccccc4=C2[NH+]35)cc1 | 0 |
CC(=C(C)c1ccc(O)cc1)c1ccc(O)cc1 | 0 |
CCC(=Cc1ccc(OC)cc1)c1ccc(OC)cc1 | 0 |
CCC(O)(Cc1ccc(OC)cc1)c1ccc(OC)cc1 | 0 |
COc1ccc(OC)c2c1-c1nnnn1CCC2(C)C | 1 |
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)CC1C | 1 |
CC(C)=CCN1c2ccccc2NC(=O)CC1C | 1 |
CC(C)=CCN1CC(C)C(=O)Nc2ccccc21 | 1 |
CC(C)=CCN1CC(C)C(=O)Nc2cc(Cl)ccc21 | 0 |
CC(C)=CCN1c2ccc(Cl)cc2NC(=O)CC1C | 0 |
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