smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC1=C(C2=NC(C)(C)CO2)c2ccccc2C(CC=C[Si](C)(C)C)C1 | 0 |
COC1=CC(=O)c2ccccc2C1(C)C1=NC(C)(C)CO1 | 0 |
CC(C)C1=CC(=O)C(C)(C2=NC(C)(C)CO2)c2ccccc21 | 0 |
COC1=CC(=O)c2ccc(C(C)C)cc2C1(C)C1=NC(C)(C)CO1 | 0 |
CC1=CC(=O)C(C)(C2=NC(C)(C)CO2)c2ccccc21 | 1 |
CC1(C)COC(C2(C)C(=O)C=C(c3ccccc3)c3ccccc32)=N1 | 0 |
COC1=CC(=O)c2ccccc2C1(CCC=C(C)C)C1=NC(C)(C)CO1 | 0 |
CC(C)C1COC2(C)C3CN(Cc4ccccc4)CC3C(=O)N12 | 0 |
O=C(O)C1=CNC(C(=O)O)=NN1.[NaH] | 0 |
COC(=O)C1=CNC(C(=O)OC)=NN1 | 0 |
COc1cc2c(cc1C1=NC(C)(C)CO1)OCO2 | 0 |
CC1=CC(=O)N2C(OCC2C(C)C)O1 | 0 |
CC1=CC(=O)N2C(OCC2c2ccccc2)O1 | 0 |
COCC(C)(C)N=CN1Cc2cc3ccccc3nc2C1 | 0 |
COCC(N=CN1CCc2cc(OC)ccc2C1)C(C)C | 0 |
COc1ccc2c(c1)CCN1C3=C(CCC3)C(=O)CC21 | 0 |
CC(C)(C)N=CN1C=Cc2nc3ccccc3cc2C1 | 0 |
O=C1C2C3C=CC(C3)C2C2C3C=CC(C3)C12 | 0 |
Cc1ccc(S(=O)(=O)ONN=C2C3CCCCC3C3OC23)cc1 | 0 |
O=C1C2C3CC(C4C5C=CC(C5)C34)C2C2C3CC(C12)C1C2C=CC(C2)C31 | 0 |
C#CC1CCCCCC1O | 0 |
O=S(=O)(O[IH2](O[IH2](OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1)C(F)(F)F | 0 |
O=C1C2C=CC1C1C3OC3C(=O)C21 | 0 |
CCSC1(SCC)CC(Cc2ccc(OC)cc2)N(C=NC(C)(C)C)C1 | 0 |
CCSC1(SCC)CCN(C=NC(C)(C)C)C1 | 0 |
CCSC1=C(C)N(C=NC(C)(C)C)CC1 | 0 |
CCSC1=CC(Cc2ccc(OC)cc2)N(C(=O)OC)C1 | 0 |
COc1cc2c(cc1OCc1ccccc1)CNCC2.O=CO | 0 |
COC(=O)C(C)(C)N=CN(C)C | 0 |
C=CC12CN3C4C3C1C1(CCC42)C(=O)N(COCC[Si](C)(C)C)c2ccccc21 | 0 |
CN1CC2CC(=O)CCC2CC1C#N | 0 |
CN1C(=O)C2(C=CCC2)c2ccccc21 | 0 |
COC1(C)CC2N(C(=O)c3ccccc3)N=C(c3ccccc3)CC2(C)O1 | 0 |
CCOC(=O)N1c2c(ccn2C)-c2ccn(C)c2N1C(=O)OCC | 0 |
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O | 0 |
Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2COc2ccc(Cl)cc2Cl)cc1 | 0 |
O=C(CC(=O)N1N=C(c2ccccc2)C(N=Nc2ccccc2[N+](=O)[O-])C1=O)Nc1ccccc1F | 0 |
COc1cc(C=NNC(=O)CC(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc(C)cc2)ccc1O | 0 |
CC(C)=NNC(=O)CC(=O)N(C(=O)c1ccccc1Cl)c1ccc(C)cc1 | 0 |
CC(=NNC(=O)CC(=O)N(C(=O)c1ccccc1Cl)c1ccc(C)cc1)c1ccc(Cl)cc1 | 0 |
COc1ccc(C(C)=NNC(=O)CC(=O)N(C(=O)c2ccccc2)c2ccc(C)cc2)cc1 | 0 |
Cc1ccc(N(C(=O)CC(=O)NN=Cc2ccccc2O)C(=O)c2ccccc2)cc1 | 0 |
O=C(CC(=O)Nc1ccccc1F)NN=Cc1ccccc1 | 0 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)Cn1c([N+](=O)[O-])cnc1C | 0 |
Cc1ncc([N+](=O)[O-])n1CCNC(=O)Cn1ccnc1[N+](=O)[O-] | 0 |
CN(C)CCOc1ccc([N+](=O)[O-])c2cccnc12.Cl | 0 |
O=[N+]([O-])c1nccn1CCC[n+]1ccccc1.[Br-] | 0 |
O=[N+]([O-])c1nccn1CCC[n+]1cccc2ccccc21.[Br-] | 0 |
COC(=O)CCC(C)C1CCC2C3CCC4CC(COS(=O)(=O)c5ccc(C)cc5)CCC4(C)C3CCC12C | 0 |
CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)O)c1)c1cc(Cl)c(OC)c(C(=O)O)c1 | 0 |
N.O=C(O)c1cc(C(=CCC23CC4CC(CC(C4)C2)C3)c2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O | 0 |
CC1=CCN(c2ccccn2)OC1c1ccccc1 | 0 |
CCC1=CCN(c2cc(C)ccn2)OC1c1ccccc1 | 0 |
COc1ccc(C2ON(c3ccccn3)CC=C2C)cc1 | 0 |
COc1ccc(C2ON(c3cccc(C)n3)CC=C2C)cc1 | 0 |
CCC1=CCN(c2cc(C)ccn2)OC1c1ccc(OC)cc1 | 0 |
CC1C(c2ccccc2)=CCON1c1ccccc1 | 0 |
COc1ccc(C2ON(c3ccccc3)CC=C2C)cc1 | 0 |
CCC1=CCN(c2ccc(C)cc2)OC1c1ccc(OC)cc1 | 0 |
C1=C(c2ccccc2)CN(c2ccccc2)OC1 | 0 |
COC(=O)c1ccc(N2CC=C(C)C(c3ccc(OC)cc3)O2)cc1 | 0 |
COC(=O)C1=CCON(c2ccccc2)C1c1ccccc1 | 0 |
CC1=C(c2ccccc2)CON(c2ccccc2)C1 | 0 |
FC(F)(F)c1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2 | 0 |
COC(C(=O)OC1C(=O)N2CCC3CCCC1C32C)c1ccccc1 | 0 |
COC(C(=O)OC1C(=O)N2CCC3CCC1C32C)c1ccccc1 | 0 |
NCCCOc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc(OCCCN)cc4)c4ccc(cc5ccc2[nH]5)n4)n3)cc1 | 0 |
N#Cc1ccc(C2OCC3CC=CCC3CO2)cc1 | 0 |
COc1ccccc1-n1c(NN)nc2ccc(Br)cc2c1=O | 0 |
N=C(N)NN=Cc1c[nH]c2ccccc12.O=[N+]([O-])O | 0 |
N=C(NN=Cc1c[nH]c2ccccc12)Nc1ccccc1.O=[N+]([O-])O | 0 |
COc1ccccc1NC(=N)NN=Cc1c[nH]c2ccccc12.I | 0 |
CS(=O)(=O)N(N(CCCl)S(=O)(=O)c1ccccc1)S(C)(=O)=O | 0 |
CCCC(=O)c1ccc(=O)n(C)c1 | 0 |
Cn1cc(C(=O)C2CCCCC2)ccc1=O | 0 |
Cn1cc(C(=O)c2ccccc2)ccc1=O | 0 |
Cn1cccc(C(=O)c2ccccc2)c1=O | 0 |
Cn1cc(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1=O | 0 |
CCC(=O)c1cn(C)c(=O)c2ccccc12 | 0 |
Cn1cc(C(=O)c2ccccc2)c2ccccc2c1=O | 0 |
Cn1ccc2c(C(=O)c3ccccc3)cccc2c1=O | 0 |
CC1=COC(=O)c2ccccc2N1 | 0 |
COc1c2c(c3c(c1C1OC(C)C(C)O1)CC(C)(C)O3)C(=O)c1ccccc1C2=O | 0 |
CCOC(=O)Nc1cc2nnc(-c3ccccc3)nc2c(N)n1.Cl | 0 |
COC1=CC(=Nc2c(Cl)cc(Cl)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)C=C(OC)C1=O | 0 |
CC(C)(C)C1COC2(C)C3CC3C(=O)N12 | 0 |
CC(C)(C)C1COC2(c3ccccc3)C3CC3C(=O)N12 | 0 |
O=C1OCCN(c2cccc(Cl)c2)CCO1 | 0 |
CC1CN(c2ccc(Cl)cc2)CC(C)OC(=O)O1 | 0 |
CC1CN(c2ccc(Cl)cc2)CC(C)(C)OC(=O)O1 | 0 |
CC1COS(=O)N1c1ccccc1 | 0 |
COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1C=CC=CC12 | 0 |
COC1(OC)C2(Cl)C3=CCCC=C3C1(Cl)C(Cl)=C2Cl | 0 |
COP(=O)([O-])OC.C[NH+]1C(=N)C=CN(C2CCC(CO)O2)C1=O | 1 |
NNC(=O)C1CCC(=O)N1S(=O)(=O)c1ccccc1 | 0 |
NC(=O)NC(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(Cl)cc1 | 0 |
Cc1cc(C)c(C(=O)C(C)C(c2ccccc2)c2ccc(Cl)cc2)c(C)c1 | 0 |
COc1ccc(C(c2ccccc2)C(C)C(=O)c2c(C)cc(C)cc2C)cc1 | 0 |
Cc1cc(C)c(C(=O)C=Cc2ccccc2)c(C)c1 | 0 |
CC(=Cc1ccccc1)C(=O)c1c(C)cc(C)cc1C | 0 |
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