smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Oc1nc(CC(O)(c2ccc(C(F)(F)F)cc2)c2ccc(Cl)c(Cl)c2)cc(-c2ccccc2)n1 | 0 |
CCOC(=O)C(=O)Cc1cnc2ccccc2n1 | 0 |
CC(C)(C)c1cc(CCC(=O)Nc2ccc(Cl)cc2)nc(S)n1 | 0 |
COC(=O)NN=C(CCC(=O)Nc1ccc(C)c(C)c1)CC(=O)C(C)(C)C | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(=O)CC#N)ccc1O | 0 |
COc1ccc(NC(=O)CCC(CC(=O)c2ccco2)=NNC(=O)C(N)=O)cc1 | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C(=O)NN)cc1C | 0 |
CCCC(=NNC(=O)c1cc2ccccc2cc1O)C(CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1 | 0 |
N#CNC1=NC(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)=C(c2nc3ccccc3[nH]2)C(N)N1 | 0 |
CCCc1n[nH]c(CCC(=O)N(Cc2ccccc2)Cc2ccccc2)c1CC | 0 |
CC(C)(C)C1=CC(CCC(=O)Nc2ccccc2[N+](=O)[O-])=NC(S)N1 | 0 |
CCC(CC(=O)CCC(=O)Nc1ccc(C)c(C)c1)=NNC(=O)c1cc2ccccc2cc1O | 0 |
COc1cc(-c2cc(CCC(=O)Nc3ccccc3[N+](=O)[O-])n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)ccc1O | 0 |
CCCCCCC(=O)CC(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)c2cc3ccccc3cc2O)cc1C | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C[N+](C)(C)C)cc1C.[Cl-] | 0 |
NC(=O)NN=C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)CC(=O)c1ccc(F)cc1 | 0 |
Cc1ccc(C)c(NC(=O)CCC(=NNC(=O)C(N)=O)C(C)C(=O)c2ccc(O)cc2)c1 | 0 |
CC(C)(C)c1cc(CCC(=O)Nc2ccc(Cl)cc2Cl)nc(N)n1 | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(=O)C(N)=O)ccc1O | 0 |
CC(C)(C)c1cc(CCC(=O)Nc2ccc(Cl)cc2)nc(NC#N)n1 | 0 |
COc1ccc(NC(=O)CCc2cc(-c3ccc(O)c(OC)c3)nc(NC#N)n2)cc1 | 0 |
CCCCCCC(CC(=O)CCC(=O)NCCc1ccccc1)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
COc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C(N)=O)cc1 | 0 |
COc1ccc(NC(=O)CCC(CC(=O)c2ccccc2Cl)=NNc2nnc(C)n2N)cc1 | 0 |
O=C(CCC(CC(=NO)c1ccc(F)cc1)=NO)N(Cc1ccccc1)Cc1ccccc1 | 0 |
CCc1cc(CCC(=O)Nc2ccccc2[N+](=O)[O-])nc(S)n1 | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1C | 0 |
Oc1ccc(C2Oc3cc(O)cc(C4c5c(cc(O)cc5C5C(c6ccc(O)cc6)OC(c6ccc(O)cc6)C5c5cc(O)cc(O)c5)OC4c4ccc(O)cc4)c3C2c2cc(O)cc(O)c2)cc1 | 1 |
Cc1cc(CS(=O)(=O)C=Cc2ccccc2[N+](=O)[O-])c(CS(=O)(=O)C=Cc2ccccc2[N+](=O)[O-])cc1C | 0 |
O=S(=O)(C=Cc1ccc(Cl)cc1Cl)Cc1ccccc1CS(=O)(=O)C=Cc1ccc(Cl)cc1Cl | 0 |
O=S(=O)(C=Cc1ccc(F)cc1)Cc1ccc(CS(=O)(=O)C=Cc2ccc(F)cc2)cc1 | 0 |
CCCNC(=O)c1ccccc1C(=O)C(Cl)c1ccccc1 | 0 |
C=CCCC12CCCC(=O)C1Sc1ccccc12 | 0 |
O=C1C=C(c2c(O)ccc3ccccc23)c2cc(O)ccc2C1=O | 0 |
CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)O)c1)c1cc(Cl)c(OC)c(C(=O)O)c1.N | 1 |
CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 1 |
CCCCCC=C(c1cc(Br)cc(C(=O)OC)c1OC)c1cc(Br)cc(C(=O)OC)c1OC | 0 |
CCCCCCC(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
CCCCCCCCCCC(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
CCN(CC)c1ccc(N=C2C=CC(=O)c3ncccc32)c(C)c1 | 0 |
CCN(CC)c1ccc2c(c1)Nc1cc(=C(C#N)C#N)c3ccccc3c1=N2 | 0 |
CCCCCCCCCCCCCCCC=C(c1cc(Cl)c(OC)c(C(=O)O)c1)c1cc(Cl)c(OC)c(C(=O)O)c1 | 0 |
CCCCCCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
COC(=O)c1cc(C(=Cc2c(F)c(F)c(F)c(F)c2F)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
CCCCCCCCCCCCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2CC(O)(c3ccccc3)NC2=O)cc1 | 0 |
Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)CC2(O)c2ccccc2)cc1 | 0 |
N#CCCN(CCC#N)c1ccc(C=C2CC(O)(c3ccccc3)N(c3ccc(Cl)cc3)C2=O)cc1 | 0 |
O=C(NCCCCCCCCCCCCNC(=O)c1cnc2ccccc2n1)c1cnc2ccccc2n1 | 0 |
O=C(NCCCCCCCCNC(=O)c1cnc2ccccc2n1)c1cnc2ccccc2n1 | 0 |
O=C(NCCCN1CCN(CCCNC(=O)c2cnc3ccccc3n2)CC1)c1cnc2ccccc2n1 | 0 |
CCOC(=O)c1cc(OC(C)=O)c2ccccc2c1 | 0 |
CC1=CC2(O)C(=O)C(C)CC3C(CCC(C)(O)C=C2C1=O)C3(C)C | 0 |
O=C(NCCCCCCNC(=O)c1cnc2ccccc2n1)c1cnc2ccccc2n1 | 0 |
CCS(CC)(CC)CC1CCCC2=CCC(P(=O)(c3ccccc3)c3ccccc3)CC21 | 0 |
O=C1CCCCCCCCCCOC(=O)CCCCCCCCCCO1 | 0 |
Nc1nc[n+](Cc2ccccc2)c2ncn(Cc3ccccc3)c12.[Br-] | 0 |
O=P(c1ccccc1)(c1ccccc1)C1CC=C2CCCCCC2C1 | 0 |
Cc1ccc(S(=O)(=O)NCC2CCCCC2=O)cc1 | 0 |
CCC1=CCC(P(=O)(c2ccccc2)c2ccccc2)CC1C | 0 |
FC1OC2OC1C(OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1 | 0 |
O=P(c1ccccc1)(c1ccccc1)C1CC=C(c2ccccc2)C2(CCCC2)C1 | 0 |
COC(=O)C1CC(Sc2ccccc2)C(=O)C(C(=O)OC)C1 | 0 |
COC(=O)C1CCC(=O)C(Sc2ccccc2)C1 | 0 |
S=C1OC2CCCCC2O1 | 0 |
COC(=O)c1ccc(C=CS(=O)(=O)c2ccccc2)cc1 | 0 |
CCCCNC1CCCCCC1O.Cl | 0 |
O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)c1ccc(F)cc1 | 0 |
Cc1c(C(=O)Nc2ccc(Cl)cc2)nc(N)nc1-c1cccc(Cl)c1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)C(=O)NC1C2CC3CC(C2)CC1C3 | 0 |
O=C(CO)CC(=O)C(=O)Nc1ccccc1 | 0 |
CCCCN(CCCC)C(=O)C(=O)C(C(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 | 0 |
Nc1nc(N)c(-c2ccccc2)c(C(=O)Nc2nccs2)n1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 | 0 |
N#CC(C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 | 0 |
COc1ccc(C(=O)C(C(=O)CCC(=O)Nc2ccc(C)c(C)c2)c2ccc(OC)cc2)cc1 | 0 |
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)nc(S)n1 | 0 |
O=C(CCCC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)c1ccc2ccccc2c1 | 0 |
Cc1ccc(NC(=O)CCC(=O)C2CC(=O)CCC2=O)cc1C | 0 |
O=C(CCC(=O)C1Cc2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1 | 0 |
Cc1ccccc1NC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc(S)n1 | 0 |
N#CC(C(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 | 0 |
O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)c1ccc2ccccc2c1 | 0 |
CCCCN(CCCC)C(=O)C(=O)C(C#N)c1ccc(C)cc1 | 0 |
Cc1ccc(NC(=O)CCC(=O)C(C#N)c2ccc(Cl)cc2)cc1C | 0 |
COc1ccc(C(=O)C(C(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC)cc2)cc1 | 0 |
Cc1ccc(C)c(NC(=O)C(=O)C2C(=N)NN(c3ccccc3)C2=O)c1 | 0 |
O=C(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1 | 0 |
N#CNc1nc(N)c(-c2ccc(Cl)cc2)c(C(=O)Nc2nccs2)n1 | 0 |
CCCc1nc(NC#N)nc(C(=O)Nc2ccccc2)c1CC | 0 |
CCc1nc(N)nc(C(=O)NCCNC(=O)c2nc(N)nc(CC)c2C)c1C | 0 |
Nc1nc(N)c(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1 | 0 |
N#CC(C(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 | 0 |
CC(C)=Cc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc(N)n1 | 0 |
CCCc1nc(N)nc(C(=O)Nc2cccc(C(F)(F)F)c2)c1CC | 0 |
COc1ccc(C(=O)C(C(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC)cc2)cc1 | 0 |
CCc1ccccc1NC(=O)C(=O)C1C(=N)NN(c2ccccc2)C1=O | 0 |
CCCCC(C(=O)C(=O)Nc1ccc(C)cc1C)C(=O)C(C)C | 0 |
N#CNc1nc(C(=O)Nc2ccc(Cl)cc2)cc(-c2ccccc2)n1 | 0 |
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