smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(Nc1ccccc1)C1CC=C2CCC3OC(=O)C1C23 | 0 |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C3C(C(=O)Nc4ccccc4)=C(C)NC(C)=C3C(=O)Nc3ccccc3)cc2)C(C(=O)Nc2ccccc2)=C(C)N1 | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Cl)c(Cl)c2)C(C(=O)Nc2ccccc2C)=C(C)N1 | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C3C(C(=O)Nc4ccccc4C)=CNC=C3C(=O)Nc3ccccc3C)cc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2O)C(C(=O)Nc2ccccc2C)=C(C)N1 | 0 |
CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2C)C(C(=O)NCc2ccccc2)=C(C)N1 | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C3C(C(=O)Nc4ccccc4C)=C(C)NC(C)=C3C(=O)Nc3ccccc3C)cc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | 0 |
CC1=C(C(=O)NCc2ccccc2)C(C=Cc2ccccc2)C(C(=O)NCc2ccccc2)=C(C)N1 | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NNC(=N)N | 0 |
O=c1c(Cl)c(Cl)cnn1CCc1ccncc1 | 0 |
O=C(CCn1[nH]c(=O)c(Cl)c(Cl)c1=O)NOCCCc1ccccc1 | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NO.Cl | 0 |
CC(=O)CCn1ncc(Cl)c(Cl)c1=O | 0 |
COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)NC(C)=C2C(=O)Nc2ccccc2OC)cc1 | 0 |
COc1ccccc1NC(=O)C1=C(C)NC(C)=C(C(=O)Nc2ccccc2OC)C1c1ccccc1[N+](=O)[O-] | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NOCCCc1ccccc1 | 0 |
CC1=C(C(=O)NCc2ccccc2)C(c2ccc(C3C(C(=O)NCc4ccccc4)=C(C)NC(C)=C3C(=O)NCc3ccccc3)cc2)C(C(=O)NCc2ccccc2)=C(C)N1 | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | 0 |
O=c1c(=Cc2ccccc2[N+](=O)[O-])sc2nnc(-c3cccnc3)n12 | 0 |
CCOC(=O)Cc1csc(Nc2ccc(OCC)cc2)n1 | 0 |
CCOC(=O)C1SC(=Nc2ccc(Cl)cc2)N=C1C | 0 |
N#CCCn1[nH]c(=O)c(Cl)c(Cl)c1=O | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2C)C(C(=O)Nc2ccccc2C)=C(C)N1 | 0 |
CCOc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)cc1 | 0 |
CCOC(=O)C1Sc2ccccc2N=C1C | 0 |
CCOC(=O)C1SC(=NC(=N)N[N+](=O)[O-])N=C1C | 0 |
CCOC(=O)C1SC(=Nc2ccccc2)N=C1C | 0 |
CCOC(=O)c1sc(Nc2cc(Cl)ccc2Cl)nc1C | 0 |
COc1cc(C2C(C(=O)Nc3ccccc3)=C(C)NC(C)=C2C(=O)Nc2ccccc2)ccc1O | 0 |
CCOC(=O)C1SC(=Nc2cccc(Cl)c2C)N=C1C | 0 |
CCOC(=O)C1SC(=Nc2ccc(OC)c(OC)c2)N=C1C | 0 |
CCOC(=O)CC1=NC(=Nc2cc(Cl)ccc2Cl)SC1 | 0 |
NC(=O)NNC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | 0 |
CCOC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | 0 |
CC1=C(C(=O)NCc2ccccc2)C(c2ccc(Cl)c(Cl)c2)C(C(=O)NCc2ccccc2)=C(C)N1 | 0 |
O=c1c(=Cc2cccc([N+](=O)[O-])c2)sc2nc3ccccc3n12 | 0 |
CC1=C(C(=O)Nc2ccccc2C)C(C=Cc2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N1 | 0 |
CCOC(=O)CC1=CSC2=NCCN12 | 0 |
Cc1cc(Cl)ccc1NC1=NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1 | 0 |
CCOC(=O)CC1=NC(=NC(=N)N[N+](=O)[O-])SC1 | 0 |
O=c1c(=Cc2c(O)ccc3ccccc23)sc2nc3ccccc3n12 | 0 |
O=c1c(=Cc2ccc(Cl)cc2Cl)sc2nc3ccccc3n12 | 0 |
C=CCN=C1N=C(CC(=O)OCC)CS1 | 0 |
CC(CCn1[nH]c(=O)ccc1=O)=NNC(=O)C(N)=O | 0 |
COC(=O)C(=O)CC(=O)CCn1[nH]c(=O)c(Cl)c(Cl)c1=O | 0 |
CN(C)c1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1 | 0 |
O=c1c(=Cc2cccc3ccccc23)sc2nc3ccccc3n12 | 0 |
CC1=C(C(=O)NCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCc2ccccc2)=C(C)N1 | 0 |
CCOC(=O)C1SC(=Nc2ccc(Cl)cc2Cl)N=C1C | 0 |
CCOC(=O)CC1=Nc2ccccc2SC1 | 0 |
O=C1C(=Cc2ccc3c(c2)OCO3)SC2C=Nc3ccccc3N12 | 0 |
CCOC(=O)C1SC(=Nc2ccc(Cl)cc2C)N=C1C | 0 |
O=c1c(=Cc2ccccc2[N+](=O)[O-])sc2nc3ccccc3n12 | 0 |
CCOC(=O)Cc1csc(Nc2ccccc2[N+](=O)[O-])n1 | 0 |
CC1=C(C(=O)Nc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2)=C(C)N1 | 0 |
Cl.Cn1cc(NC(=O)c2cc(NC(=O)CCCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N | 0 |
Cl.Cn1cc(NC(=O)c2cc(NC(=O)CCCCCCCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N | 1 |
O=c1[nH]c(=O)n(C2CCC(COP(=O)(O)O)O2)cc1Cc1ccccc1 | 0 |
CC1C=CC(=O)C(n2cc(F)c(=O)[nH]c2=O)O1 | 0 |
Cc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3cccc(C)c3)CC2c2ccccc2)cc1 | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3cccc(C)c3)CC2c2ccccc2)cc1 | 0 |
Cc1ccccc1N(CCC#N)C1=NN(C(=O)CC(=O)Nc2ccccc2)C(c2ccccc2)C1 | 0 |
Cc1ccccc1N(CCC#N)C1=NN(C(=O)CC(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1 | 0 |
COc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccccc3C)CC2c2ccccc2)c1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(COc3ccccc3)N(c3ccc(Cl)cc3)C2=O)cc1 | 0 |
Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2COc2ccccc2)cc1 | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2COc2ccccc2)cc1 | 0 |
COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC | 0 |
CC=C1C(C=c2[nH]c(=Cc3[nH]c(C=C4NC(=O)C(CC)=C4C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC(=O)C1C | 0 |
COc1ccc(N2C(=O)C(N=[N+]=[N-])C2C2COC(C)(C)O2)cc1 | 0 |
c1ccc(P(C2=C(P(c3ccccc3)c3ccccc3)[Pt]23C(P(c2ccccc2)c2ccccc2)=C3P(c2ccccc2)c2ccccc2)c2ccccc2)cc1 | 0 |
[O+]#C[Cr](C#[O+])(C#[O+])C#[O+].c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | 0 |
[CH2-][Mn+]12(C#[O+])(C#[O+])[PH](CCP(c3ccccc3)c3ccccc3)(CC[PH]1(c1ccccc1)c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | 0 |
[O+]#C[Cr]12(C#[O+])(C#[O+])[PH](CCP(c3ccccc3)c3ccccc3)(c3ccccc3)CC[PH]1(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | 0 |
[O+]#C[Mo]12(C#[O+])(C#[O+])[PH](CCP(c3ccccc3)c3ccccc3)(c3ccccc3)CC[PH]1(c1ccccc1)CC[PH]2(c1ccccc1)c1ccccc1 | 0 |
O=c1cc2n(c(=O)[nH]1)C1OC(C2CCO)C(O)C1O | 0 |
O=C1NC(=O)C2C1N(Cc1ccccc1)C(=O)N2Cc1ccccc1 | 0 |
O=C1C2C(C(=O)N1O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1 | 0 |
O=C1C2C(C(=O)N1Cc1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1 | 0 |
O=C1C2C(C(=O)N1OS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1 | 0 |
O=C1NC2C(=O)N(Cc3ccccc3)C(=O)C2N1 | 0 |
Cc1nc(-c2ccccc2)cc2c1c(=O)oc1ccccc12 | 0 |
Cc1ccc(C2=NN(C)COC2C(F)(F)F)cc1 | 0 |
CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3 | 0 |
CC1CCC2C(C)COC3OC4(C)CCC1C32OO4 | 0 |
CCCCC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3 | 0 |
[O+]#C[Mo](C#[O+])(C#[O+])C#[O+].c1ccc(P(CCP(CCP(c2ccccc2)c2ccccc2)c2ccccc2)CCP(c2ccccc2)c2ccccc2)cc1 | 0 |
O=C([OH+][Re+](C#[O+])(C#[O+])(C#[O+])(C#[O+])C#[O+])C(F)(F)C(F)(F)F | 0 |
O=C([OH+][Mn+](C#[O+])(C#[O+])(C#[O+])(C#[O+])C#[O+])C(F)(F)C(F)(F)F | 0 |
[O+]#[N+][Mo+2]12345([I-])(C6=C1[C-]2C3=C64)[N+](c1ccccc1)=N[NH+]5c1ccccc1 | 0 |
CN(C)P(CCP(CCP(N(C)C)N(C)C)c1ccccc1)N(C)C | 0 |
C=CP(CCP(CCP(C=C)N(CC)CC)c1ccccc1)N(CC)CC | 0 |
CN(C)P(=S)(CCPc1ccccc1)N(C)C | 0 |
CN(C)P(CCPc1ccccc1)N(C)C | 0 |
CC(C)c1cc2c3c(c1O)OC(=O)CC3(C)C1C(OC(=O)C1(C)C)C2=O | 0 |
O=C1C2CC(O)C3C(=O)C4CC(O)C1C4C23 | 0 |
COC=C1CCC2c3c(c4ccccc4n3C)CC1N2Cc1ccccc1 | 0 |
CC1c2c(n(C)c3ccccc23)C2CCC3(CO3)C1N2Cc1ccccc1 | 0 |
CCCC(=O)OCC1(Cl)CCC2c3c(c4ccccc4n3C)CC1N2Cc1ccccc1 | 0 |
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