smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1=CC(C)(C)N=C2SC(c3ccc(N)cc3)=NN12 | 0 |
CC1=NN2C(=NC(C)(C)C1)NN=C2c1ccccc1Cl | 0 |
NC(=O)CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)O | 0 |
O=C1NN=C(c2ccc([N+](=O)[O-])cc2)C1n1nc(-c2ccccc2)c2ccccc2c1=O | 0 |
C(=CC(Sc1ccccc1)c1ccccc1)NNC1=NC(c2ccccc2)C(c2ccccc2)=NN1 | 0 |
Nc1ccccc1SC(C=CNNC1=NC(c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1 | 0 |
Cc1ccccc1SC(C=CNNC1=NC(c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1 | 0 |
Clc1ccc(SC(C=CNNC2=NC(c3ccccc3)C(c3ccccc3)=NN2)c2ccccc2)cc1 | 0 |
S=C(Nc1ccccc1)Nc1ccccc1SC(C=CNNC1=NC(c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1 | 0 |
O=C(Nc1ccccc1SC(C=CNNC1=NC(c2ccccc2)C(c2ccccc2)=NN1)c1ccccc1)c1ccc(Cl)cc1Cl | 0 |
O=C(c1ccc(Cl)cc1Cl)N(N=CC=Cc1ccccc1)c1nnc(-c2ccccc2)c(-c2ccccc2)n1 | 0 |
O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N(N=CC=Cc1ccccc1)c1nnc(-c2ccccc2)c(-c2ccccc2)n1 | 0 |
Cc1ccc(S(=O)(=O)N(N=CC=Cc2ccccc2)c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 | 0 |
S=C(Nc1ccccc1)N(N=CC=Cc1ccccc1)c1nnc(-c2ccccc2)c(-c2ccccc2)n1 | 0 |
BrC(C=NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(Br)c1ccccc1 | 0 |
CC(C=CNNC1=NC(c2ccccc2)C(c2ccccc2)=NN1)Sc1ccccc1N | 0 |
Cc1ccc(SC(C)C=CNNC2=NC(c3ccccc3)C(c3ccccc3)=NN2)cc1 | 0 |
CC=CC=NN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1=NC(c2ccccc2)C(c2ccccc2)=NN1 | 0 |
CC=CC=NN(c1nnc(-c2ccccc2)c(-c2ccccc2)n1)S(=O)(=O)c1ccc(C)cc1 | 0 |
NC(=O)c1coc(C2OC(CO)C(O)C2O)n1 | 0 |
N#Cc1nc(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)oc1N | 0 |
NC(CCSCCF)C(=O)O | 0 |
Nc1ncnc2c1ncn2C1OC(CSC(F)F)C(O)C1O | 0 |
Nc1ncnc2c1ncn2C1OC(CSC(F)(F)F)C(O)C1O | 0 |
C[N+](C)(O)CCCNc1ccnc2cccc([N+](=O)[O-])c12.Cl.[Cl-] | 0 |
CN(C)CCCNc1cc[n+](C)c2cccc([N+](=O)[O-])c12.Cl.[Cl-] | 0 |
CN(C)CCNC(=O)Cn1ccc(=O)c2c([N+](=O)[O-])cccc21.Cl | 0 |
CN(C)CCNC(=O)Cn1ccc(=O)c2cc([N+](=O)[O-])ccc21.Cl | 0 |
CN(C)CCNC(=O)Cn1ccc(=O)c2ccc([N+](=O)[O-])cc21.Cl | 0 |
CN(C)CCNC(=O)Cn1cnc2cccc([N+](=O)[O-])c2c1=O.Cl | 0 |
O=C(O)Cn1cc([N+](=O)[O-])c(=O)c2ccccc21.[NaH] | 0 |
O=C(O)Cn1ccc(=O)c2c([N+](=O)[O-])cccc21.[NaH] | 0 |
O=C(O)Cn1ccc(=O)c2cc([N+](=O)[O-])ccc21.[NaH] | 0 |
O=C(O)Cn1ccc(=O)c2ccc([N+](=O)[O-])cc21.[NaH] | 0 |
Cc1ccc(N=NC(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 | 0 |
Cc1ccccc1N=NC(C(=O)c1ccccc1)C(=O)c1ccccc1 | 0 |
Cc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2cccc(Cl)c2)c1-c1ccccc1 | 0 |
COc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3C)c2-c2ccccc2)cc1 | 0 |
N#CCCN(CCC#N)c1ccc(C(Sc2ccccc2)C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C(=O)Sc2ccccc2)cc1 | 0 |
CCOc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | 0 |
COc1ccccc1N=NC(C(=O)c1ccccc1)C(=O)c1ccccc1 | 0 |
COc1ccc(N=NC(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 | 0 |
COc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2ccccc2Cl)c1-c1ccccc1 | 0 |
COc1ccccc1N=Nc1c(-c2ccccc2)nn(C(=O)CC(=O)Nc2cccc(C)c2)c1-c1ccccc1 | 0 |
COc1ccc(N=Nc2c(-c3ccccc3)nn(C(=O)CC(=O)Nc3ccccc3Cl)c2-c2ccccc2)cc1 | 0 |
CC(C)(CN1CCCCC1)C(=O)C=Cc1ccc(Cl)cc1.Cl | 0 |
CC(C)(CN1CCCCC1)C(=O)C=Cc1ccc(Cl)c(Cl)c1.Cl | 0 |
COc1ccc(C=CC(=O)C(C)(C)CN2CCCCC2)cc1.Cl | 0 |
OCCSCCC(=NN=C(CCSCCO)c1ccccc1)c1ccccc1 | 0 |
CC(=O)OC1CCC2(C)C(=O)C34CC5(C)C(C(C)CCCC(C)C)CCC5(C)C(O)(O3)C(=O)C4C2C1(C)C | 0 |
O=C([O-])c1ccc2c(c1)C1=NC3=c4ccc(C(=O)[O-])cc4=C4N=C5c6ccc(C(=O)[O-])cc6C6=[N+]5[Gd+3]5([N+]1=C2N=C1c2cc(C(=O)[O-])ccc2C(=N6)[NH+]15)[NH+]34.[K+] | 0 |
Cc1nc(Cl)nc2c1C(=O)Nc1ccccc1N2 | 0 |
COC(=O)C1Cc2c3n(c4ccccc24)C(=O)CCC3N1C | 0 |
COC(=O)N1CC(=O)C(C(=O)NC23CC4CC(CC(C4)C2)C3)C1 | 0 |
Cc1cc(Cl)ccc1C(=O)c1ccc2ccccc2c1C(=O)O | 0 |
Cc1cc(Cl)ccc1C1OC(=O)c2c1ccc1ccccc21 | 0 |
COc1ccc(C2OC(=O)c3ccc4ccccc4c32)c(C)c1 | 0 |
COc1ccc(C2OC(=O)c3c2ccc2ccccc32)c(C)c1 | 0 |
C=C1CCC2CC1C(C(=O)c1c[nH]c3ccccc13)=NC2(C)C | 0 |
CC1=CCC2CC1C(C(=O)c1c[nH]c3ccccc13)=NC2(C)C | 0 |
CCCCC(C)CCC(O)=C1C(=O)OC(CC(=O)O)C1=O | 0 |
CCCCC(C)CCCC1=C(O)C(CC(=O)O)OC1=O | 0 |
CCCCC(C)CCCC1=C(O)C(=CC(=O)O)OC1=O | 1 |
O=C(O)CC1OC(=O)C(Br)=C1O | 0 |
C1=CC2CC1C1C(=C3Sc4ccccc4S3)c3nccnc3C(=C3Sc4ccccc4S3)C21 | 0 |
CCCCCCCCCCCCSC(=S)c1c(C)nn(-c2ccccc2)c1O | 0 |
O=S(=O)(O)c1cc(N=Nc2c(O)ncnc2O)ccc1C=Cc1ccc(N=Nc2c(O)ncnc2O)cc1S(=O)(=O)O.[NaH] | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1ccccc1Cl)c1ccccc1Cl | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1ccccc1F)c1ccccc1F | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1ccc(F)cc1)c1ccc(F)cc1 | 0 |
O=C(N=C(Nc1ccccc1)SCSC(=Nc1ccccc1)NC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl | 0 |
CCN=C(NC(=O)c1ccccc1Cl)SCSC(=NC(=O)c1ccccc1Cl)NCC | 0 |
CCN=C(NC(=O)c1ccccc1F)SCSC(=NC(=O)c1ccccc1F)NCC | 0 |
CCN=C(NC(=O)c1ccc(Cl)cc1)SCSC(=NC(=O)c1ccc(Cl)cc1)NCC | 0 |
CCN=C(NC(=O)c1ccc(F)cc1)SCSC(=NC(=O)c1ccc(F)cc1)NCC | 0 |
CCN=C(NC(=O)c1c(Cl)cccc1Cl)SCSC(=NC(=O)c1c(Cl)cccc1Cl)NCC | 0 |
CCOC(=O)N1C2C=CC(C2)N1C(=O)Nc1ccc(Cl)cc1 | 0 |
CCOC(=O)N1CC(C)=C(C)CN1C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
CSC1=C(C#N)C(c2ccccc2)CC(=O)N1 | 0 |
CC(C)=CCCc1c(C)ccc2c1C(=O)C(O)=C(C(C)C)C2=O | 0 |
CCC1=CCN(c2ccccn2)OC1c1ccc(OC)cc1 | 0 |
Cc1nc2ccccn2c1N=Nc1ccc(C(=O)NN)cc1 | 0 |
COC(=O)C12C3C4C1C1C2C3C41C(=O)O | 0 |
COC(=O)C12C3C4C1C1C2C3C41I | 0 |
CC1(C)COC(C23C4C5C2C2C3C4C52I)=N1 | 0 |
CC(C)N(C(=O)C12C3C4C1C1C4(C#N)C3C12C#N)C(C)C | 0 |
OCC12C3C4C1C1C2C3C41CO | 0 |
O=C(O)CC12C3C4C5C3C1C5C42 | 0 |
CC(C)N(C(=O)C12C3C4C5C3C1(C(=O)O)C5C42)C(C)C | 0 |
O=C(O)C12C3C4C1C1C2C3C41I | 0 |
CC(C)N(C(=O)C12C3C4C1C1C2C3C41I)C(C)C | 0 |
CN(C(=O)C12C3C4C1C1C4(C#N)C3C12C(=O)O)C(C)(C)C | 0 |
CN(C(=O)C12C3C4C1(C(=O)O)C1C2C3(C(=O)O)C41C(=O)N(C)C(C)(C)C)C(C)(C)C | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C(N)=O)C(C)(C)C | 0 |
CC(C)N(C(=O)C12C3C4C1C1C2C3C41C(=O)N(C(C)C)C(C)C)C(C)C | 0 |
CC(C)N(C(=O)C12C3C4C1(I)C1C2C3(I)C41C(=O)N(C(C)C)C(C)C)C(C)C | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C(=O)N(C)C(C)(C)C)C(C)(C)C | 0 |
CN(C(=O)C12C3(C(=O)C(C)(C)C)C4C5(C#N)C3C1(C(=O)C(C)(C)C)C5C42C(=O)C(C)(C)C)C(C)(C)C | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41C#N)C(C)(C)C | 0 |
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