smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(N)cc2)c1 | 0 |
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1 | 0 |
Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(N)cc2)cc1 | 0 |
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCC2)cc1 | 0 |
Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCCCC2)cc1 | 0 |
O=S(=O)(Nc1nc2ccccc2nc1N1CCCCCC1)c1ccccc1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)[N-]C2C(=O)c3ccccc3C(=O)C2[n+]2ccccc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)[N-]C2C(=O)c3ccccc3C(=O)C2[n+]2cccc(C(N)=O)c2)cc1 | 0 |
Cc1ccc(S(=O)(=O)NC2C(=O)c3ccccc3C(=O)C2n2ccnc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)NC2C(=O)c3ccccc3C(=O)C2n2cnc3ccccc32)cc1 | 0 |
O=C1C(NS(=O)(=O)c2ccccc2)=C(N(Cc2ccccc2)Cc2ccccc2)C(=O)c2ccccc21 | 0 |
O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc12)c1ccccc1 | 0 |
O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2ccccc2c1)c1ccccc1 | 0 |
Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 | 0 |
O=C1C(NS(=O)(=O)c2ccccc2)=C(n2ccnc2)C(=O)c2ccccc21 | 0 |
O=C1C(NS(=O)(=O)c2ccccc2)=C(n2cnc3ccccc32)C(=O)c2ccccc21 | 0 |
C[n+]1cn(C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c2ccccc21 | 0 |
C[n+]1cn(-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c2ccccc21 | 0 |
O=S(=O)([N-]c1nc2ccccc2nc1-[n+]1ccccc1)c1ccccc1 | 0 |
O=C1C([N-]S(=O)(=O)c2ccccc2)=C([n+]2ccc(Cc3ccccc3)cc2)C(=O)c2ccccc21 | 0 |
O=C(c1ccccc1)c1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 | 0 |
NC(=O)c1ccc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1 | 0 |
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccccc1)=NNC(=O)c1cc(Br)ccc1O | 0 |
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(C)cc1)=NNC(=O)c1cc(Br)ccc1O | 0 |
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(Cl)cc1)=NNC(=O)c1cc(Br)ccc1O | 0 |
COc1cccc(N=NC(=NNC(=O)c2cc(Br)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2OC)c1 | 0 |
COc1ccc(N=NC(=NNC(=O)c2cc(Br)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2OC)cc1 | 0 |
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1cc(Br)ccc1O | 0 |
COc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(C(=O)O)cc1)=NNC(=O)c1cc(Br)ccc1O | 0 |
Cc1cccc(N=NC(=NNC(=O)c2cc(Cl)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2C)c1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1cccc(Cl)c1)=NNC(=O)c1cc(Cl)ccc1O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1cccc([N+](=O)[O-])c1)=NNC(=O)c1cc(Cl)ccc1O | 0 |
O=C(NCCCCNCCCNC(=O)C(F)(F)F)C(F)(F)F.O=C(O)C(F)(F)F | 0 |
NCCCCN(CCCN)C(=O)OCc1ccccc1 | 0 |
CC(=O)NCCCCN(CCCNC(C)=O)C(=O)OCc1ccccc1 | 0 |
CC(=O)NCCCCNCCCNC(C)=O.Cl | 0 |
CC(C)(C)OC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F | 0 |
CC(C)(C)OC(=O)N(CCCN)CCCCN | 0 |
CC(C)(C)OC(=O)N(CCCCNC(=O)c1ccccc1)CCCNC(=O)c1ccccc1 | 0 |
O=C(NCCCCNCCCNC(=O)c1ccccc1)c1ccccc1 | 0 |
CC(C)(C)OC(=O)N(CCCCNC(=O)OCc1ccccc1)CCCNC(=O)OCc1ccccc1 | 0 |
O=C(NCCCCNCCCNC(=O)OCc1ccccc1)OCc1ccccc1 | 0 |
CC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F | 0 |
O=C(NCCCCN(CCCNC(=O)C(F)(F)F)Cc1ccccc1)C(F)(F)F | 0 |
CC(C)(C)OC(=O)N(CCCCNCc1ccc2ccccc2c1)CCCNCc1ccc2ccccc2c1 | 0 |
NCCCCN(CCCN)Cc1ccccc1 | 0 |
O=C(c1ccccc1)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F | 0 |
NCCCCN(CCCN)C(=O)c1ccccc1 | 0 |
O=C(NCCCCN(CCCNC(=O)C(F)(F)F)Cc1ccc2ccccc2c1)C(F)(F)F | 0 |
NCCCCN(CCCN)Cc1ccc2ccccc2c1.O=C(O)C(F)(F)F | 0 |
O=C(Cc1ccccc1)NCCCN(CCCCN(CCCNC(=O)Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
O=C(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)Cc1ccccc1)Cc1ccccc1)C(F)(F)F | 0 |
NCCCN(CCCCN(CCCN)Cc1ccccc1)Cc1ccccc1.O=C(O)C(F)(F)F | 0 |
O=C(OCc1ccccc1)N(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1)CCCNC(=O)C(F)(F)F | 0 |
NCCCN(CCCCN(CCCN)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
O=C(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)CCCc1ccccc1)CCCc1ccccc1)C(F)(F)F | 0 |
NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1.O=C(O)C(F)(F)F | 0 |
O=C(NCCCN(CCCCN(CCCNC(=O)C(F)(F)F)Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1)C(F)(F)F | 0 |
CC(C)(C)OC(=O)N(CCCCN(CCCNC(=O)C(F)(F)F)C(=O)OC(C)(C)C)CCCNC(=O)C(F)(F)F | 0 |
CC(C)(C)OC(=O)N(CCCN)CCCCN(CCCN)C(=O)OC(C)(C)C | 0 |
COC(=O)c1ccc(NCc2c(O)ccc(O)c2Br)cc1Cl | 1 |
CSc1nc(O)c(C#N)c(-c2ccccc2)n1 | 0 |
CSc1nc(O)c(C#N)c(-c2ccc(C)cc2)n1 | 0 |
CSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 | 0 |
CCOC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1 | 0 |
CCOC(=O)CSc1nc(O)c(C#N)c(-c2ccc(OC)cc2)n1 | 0 |
CCOC(=O)CSc1nc(O)c(C#N)c(-c2ccc(Cl)cc2)n1 | 0 |
CC(=O)OCC1OC(Sc2nc(-c3ccccc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2nc(SC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c2C#N)cc1 | 0 |
CC(=O)OCC1OC(Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
N#Cc1c(-c2ccccc2)[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)c1=O | 0 |
COc1ccc(-c2[nH]c(=O)n(C3OC(CO)C(O)C(O)C3O)c(=O)c2C#N)cc1 | 0 |
Cc1ccc(-c2[nH]c(=O)n(C3OC(CO)C(O)C(O)C3O)c(=O)c2C#N)cc1 | 0 |
N#Cc1c(-c2ccc(Cl)cc2)[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)c1=O | 0 |
CCOC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1 | 0 |
O=C(O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1 | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)OCC | 0 |
O=C(O)CCC(NC(=O)c1ccc(Nc2cnc3ccc(C(F)(F)F)cc3n2)cc1)C(=O)O | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)OCC | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2-c2cccs2)cc1)C(=O)OCC | 0 |
COc1cc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)OCC | 0 |
Cc1c2oc(=O)c(C#N)cc2c2ccccn12 | 1 |
CCN(CC)c1ccc2c(c1)Oc1ccc(N(C(C)=O)c3ccccc3)cc1C21OC(=O)c2ccccc21 | 0 |
[B+2][N+]12CC=C(COC(=O)C(O)(C(C)C)C(C)O)C1C(O)CC2 | 0 |
CN1CC=C(OP(=O)(NCc2ccccc2)N(CCCl)CCCl)CC1.O=C(O)C(=O)O | 0 |
O=C1Nc2cc([N+](=O)[O-])ccc2NC1=CC(=O)c1ccc(Cl)cc1 | 0 |
Clc1ccc(-c2cc3nc4ccccc4nc3o2)cc1 | 0 |
Cc1ccc(C(=O)C=C(O)C(=O)NN=C(c2ccccc2)c2ccccc2)cc1 | 0 |
O=C1Nc2ccccc2NC1C1OC(c2ccccc2)=CC1=O | 0 |
CC(C(=O)O)C1Nc2ccccc2NC1=O | 0 |
CN(C(=O)CCC(=O)O)c1ccccc1C(=O)O | 0 |
O=C1Nc2ccccc2C1=NNC(=O)C(O)(c1ccccc1)c1ccccc1 | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N(c3ccccc3)c3ccccc3)CC2c2ccccc2)cc1 | 0 |
Cc1ccc(NC(=O)CC(=O)N2N=C(N(c3ccccc3)c3ccccc3)CC2c2ccccc2)cc1 | 0 |
O=C(CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)CC1c1ccccc1)Nc1ccc(Cl)cc1 | 0 |
COc1ccccc1NC(=O)CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)CC1c1ccccc1 | 0 |
O=C(CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)CC1c1ccccc1)Nc1cccc(Cl)c1 | 0 |
O=C(CC(=O)N1N=C(N(c2ccccc2)c2ccccc2)CC1c1ccccc1)Nc1ccccc1 | 0 |
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