smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C=Cc1nc(C#N)c(N)o1 | 0 |
N#Cc1ncoc1N | 0 |
COc1cc(C=C2CCC(C)C(=Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC | 0 |
COc1cc(C=C2CCC(C)C3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | 0 |
COc1cc(C=C2CCC(C)C3=C2N=c2sc(=Cc4ccc(Cl)cc4)c(=O)n2C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | 0 |
CC1CCC(=Cc2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Cl)cc1 | 0 |
CC1CCC(=Cc2ccc(Cl)cc2)C2=C1C(c1ccc(Cl)cc1)N1C(=O)CSC1=N2 | 0 |
CC1CCCC2=C1C(c1ccc(Cl)cc1)n1c(sc(=Cc3ccc(Cl)cc3)c1=O)=N2 | 0 |
COc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C2=C(CCCC2C)N=3)cc(OC)c1OC | 0 |
CC1CCC(=Cc2ccc(F)cc2)C(=O)C1=Cc1ccc(F)cc1 | 0 |
CC1CCC(=Cc2ccc(F)cc2)C2=C1C(c1ccc(F)cc1)NC(=S)N2 | 0 |
CC1CCC(=Cc2ccc(F)cc2)C2=C1C(c1ccc(F)cc1)N1C(=O)CSC1=N2 | 0 |
CC1CCC(=Cc2ccc(F)cc2)C2=C1C(c1ccc(F)cc1)n1c(sc(=Cc3ccc(Cl)cc3)c1=O)=N2 | 0 |
CC1CCC(=Cc2ccc(F)cc2)C2=C1C(c1ccc(F)cc1)n1c(sc(=Cc3cccc(Br)c3)c1=O)=N2 | 0 |
COc1ccc(C=C2CCC(C)C(=Cc3ccc(OC)c(OC)c3)C2=O)cc1OC | 0 |
COc1ccc(C=C2CCC(C)C3=C2NC(=S)NC3c2ccc(OC)c(OC)c2)cc1OC | 0 |
COc1ccc(C=C2CCC(C)C3=C2N=c2sc(=Cc4cccc(Br)c4)c(=O)n2C3c2ccc(OC)c(OC)c2)cc1OC | 0 |
CC1CCC(=Cc2ccc(N(C)C)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1 | 0 |
CC1CCC(=Cc2ccc(N(C)C)cc2)C2=C1C(c1ccc(N(C)C)cc1)NC(=S)N2 | 0 |
COc1cc(C=C2CCC(C)C3C2=NN(C(C)=O)C3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | 0 |
COc1ccc(C=C2CCC(C)C3C2=NN(c2ccccc2)C3c2ccc(OC)c(OC)c2)cc1OC | 0 |
CC1CCC(=Cc2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c21 | 0 |
COc1ccc(C=C2CCC(C)c3c2nc(N)c(C#N)c3-c2ccc(OC)c(OC)c2)cc1OC | 0 |
COc1cc(C=C2CCC(C)c3c2nc(N)c(C#N)c3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC | 0 |
CC1CCC(=Cc2ccc(Cl)cc2)C2OC(N)=C(C#N)C(c3ccc(Cl)cc3)=C12 | 0 |
COc1cc(C=C2CCC(C)C3=C(c4cc(OC)c(OC)c(OC)c4)C(C#N)=C(N)OC23)cc(OC)c1OC | 0 |
COc1cc(C2OC(N)=C(C#N)C3=C2C(C)CCC3)cc(OC)c1OC | 0 |
COc1ccc(C2OC(N)=C(C#N)C3=C2C(C)CCC3)cc1OC | 1 |
COc1ccc(C2NC(N)=C(C#N)C3=C2C(C)CCC3)cc1OC | 0 |
COc1ccc(C=C2CCC(C)C3=C(c4ccc(OC)c(OC)c4)C(C#N)=C(N)OC23)cc1OC | 0 |
COc1ccc(C2OC(N)=C(C#N)C3=C2CCCC3C)cc1OC | 0 |
CC1CCCc2c(C#N)c(N)nc(-c3ccc(Cl)cc3)c21 | 0 |
CC1CCCc2c(-c3ccc(Cl)cc3)nc(N)c(C#N)c21 | 0 |
O=C(O)C1CC(O)CN1C(=O)OCc1ccccc1 | 0 |
COC(=O)C1CC([Se]c2ccccc2)CN1C(=O)OCc1ccccc1 | 0 |
COC(=O)C1CC([Se]c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1 | 0 |
COC(=O)C1C=CCN1S(=O)(=O)c1ccc(C)cc1 | 0 |
COC(=O)C1C2OC(C)(C)OC2CN1C(=O)OCc1ccccc1 | 0 |
CC1(C)OC2CN(C(=O)OCc3ccccc3)C(CO)C2O1 | 0 |
COC(=O)C1C2OC(C)(C)OC2CN1S(=O)(=O)c1ccc(C)cc1 | 0 |
Cc1ccc(S(=O)(=O)N2CC3OC(C)(C)OC3C2CO)cc1 | 0 |
COC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)O)cc1 | 0 |
COC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1 | 0 |
CC(=O)Nc1ccc2cc3[nH]c4cc(NC(C)=O)ccc4c3nc2c1 | 0 |
COc1ccc2c(c1)c1c(n2CCN2CCOCC2)-c2ccccc2CC1 | 0 |
COc1ccc2c(c1)-c1c(c3cc(OC)ccc3n1CCN1CCOCC1)CC2 | 0 |
COc1ccc2c(c1)-c1c(c3cc(OC)ccc3n1CCN(C)C)CC2 | 0 |
COc1ccc2c(c1)CCc1c-2n(CCN2CCOCC2)c2ccc(OC)cc12 | 0 |
COc1ccc2c(c1)c1c(n2CCN2CCOCC2)-c2cccc(OC)c2CC1 | 0 |
CCOC(=O)C=C1c2ccccc2C(=O)N1CC(=O)OCC | 0 |
CCOC(=O)C=C1CC(NC(=O)OCc2ccccc2)C(=O)N1CC(=O)OCC | 0 |
CC(C)(C)C1CCC2(OCCO2)C(O)(CCCO)C1 | 0 |
CCOC(=O)NN=CC1=NN(C(=O)OCC)S(=O)C1C | 0 |
CCOC(=O)N1N=C(C(C)=NOC)C(C)S1=O | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NCC(=O)O)cc1 | 0 |
O=C(Nc1ccccc1C(=O)O)C(=Cc1ccccc1)NC(=O)c1ccccc1 | 0 |
CC1NC(C(=Cc2ccccc2O)NC(=O)c2ccccc2)OC1=O | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2C(=O)NN2C(=O)CSC2c2ccc(N(C)C)cc2)cc1 | 0 |
CN(C)c1ccc(C=NNC(=O)c2ccccc2NC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1 | 0 |
O=C(Nc1ccccc1C(=O)O)C(=Cc1ccccc1O)NC(=O)c1ccccc1 | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CC(=O)O)C(=O)O2)cc1 | 0 |
O=C(NC(=Cc1ccccc1O)C1NC(Cc2c[nH]c3ccccc23)C(=O)O1)c1ccccc1 | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccccc2C(=O)O)cc1 | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)C2=NC(CCC(=O)O)C(=O)O2)cc1 | 0 |
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=Cc1ccccc1)NC(=O)c1ccccc1 | 0 |
O=C(O)CC(NC(=O)C(=Cc1ccccc1O)NC(=O)c1ccccc1)C(=O)O | 0 |
CC(NC(=O)C(=Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O | 0 |
CCSC1=NC(=Cc2ccccc2O)C(=O)N1 | 0 |
CCSC1=NC(=Cc2ccccc2O)C(Cl)=N1 | 1 |
N=c1c2c(-c3ccccc3)c[nH]c2ncn1N | 0 |
NC(=S)Nc1nc(S)nc2c1c(-c1ccccc1)cn2C(=O)c1ccccc1 | 0 |
CCSC1=NC(=Cc2ccco2)C(Cl)=N1 | 0 |
NNC1=NC(=Cc2ccco2)C(=O)N1 | 0 |
NC(=S)Nc1nc(S)nc2[nH]ccc12 | 1 |
Cc1[nH]c2ncn(N)c(=N)c2c1Cc1ccccc1 | 0 |
Cc1[nH]c2ncnc(N)c2c1Cc1ccccc1 | 0 |
Cc1[nH]c2nc(S)nc(NC(N)=S)c2c1Cc1ccccc1 | 0 |
c1ccc(C2=C(c3ccccc3)P(c3ccccc3)C2)cc1 | 0 |
COC(=O)C1=C(OC)C(=P2(c3ccccc3)CC(c3ccccc3)=C2c2ccccc2)C(C(=O)OC)=C1C(=O)OC | 0 |
COC(=O)c1cc(C(=CCCO)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
CC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
CC1C(N2CCCC2)O[Si](C(C)(C)C)(C(C)(C)C)C1C | 0 |
CC(=O)OC1O[Si](C(C)(C)C)(C(C)(C)C)C(C)C1C | 0 |
C=CCC1O[Si](C(C)(C)C)(C(C)(C)C)C(C)C1C | 0 |
CC1C(c2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)C1C | 0 |
CC(=O)Oc1cc2c(c3ncccc13)OC(C)(C)C2 | 0 |
COC(=O)C1Cc2c(OC)ccc(OC)c2CC(C(=O)OC)C1=O | 0 |
COc1ccc(OC)c2cc(Cc3ccc(N(C)C)cc3)c(=O)c(Cc3ccc(N(C)C)cc3)cc12 | 0 |
COC(=O)C(C)Sc1nc2cc(Cl)ccc2s1 | 0 |
NCCSc1nc2ccccc2c(=O)n1-c1ccccc1 | 0 |
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccc1O | 0 |
Cc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 | 0 |
COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 | 0 |
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(O)cc1 | 0 |
O=c1c2ccccc2nc2[nH][nH]c(=S)n12 | 0 |
Cc1cc(C)n(-c2nc(O)c3ccccc3n2)n1 | 0 |
CC(=O)C(=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1)C(C)=O | 0 |
CC(=O)C(=NNc1ccc(-n2c(C)nc3ccc(Br)cc3c2=O)cc1)C(C)=O | 0 |
CCOC(=O)C(=NNc1ccc(-n2c(C)nc3ccccc3c2=O)cc1)C(C)=O | 0 |
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