smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cccc([N+](=O)[O-])c1 | 0 |
Cc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1 | 0 |
Cc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c1 | 0 |
Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1 | 0 |
COc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c1 | 0 |
COc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1 | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)cc1Cl | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccccc1Cl | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cccc(Cl)c1 | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)cc1 | 0 |
CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)o1 | 0 |
Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C)c1 | 0 |
O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(Cl)cc1[N+](=O)[O-] | 0 |
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccccc1 | 0 |
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccc([N+](=O)[O-])cc1 | 0 |
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1cccc([N+](=O)[O-])c1 | 0 |
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccccc1[N+](=O)[O-] | 0 |
Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1 | 0 |
Cc1cccc(NC(=O)CSc2nnc(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)o2)c1 | 0 |
Cc1ccc(NC(=O)CSc2nnc(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)o2)cc1 | 0 |
COc1cccc(NC(=O)CSc2nnc(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)o2)c1 | 0 |
COc1ccc(NC(=O)CSc2nnc(-c3ccc(N=Cc4ccc(Cl)cc4)cc3)o2)cc1 | 0 |
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccc(Cl)cc1Cl | 0 |
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccccc1Cl | 0 |
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1cccc(Cl)c1 | 0 |
O=C(CSc1nnc(-c2ccc(N=Cc3ccc(Cl)cc3)cc2)o1)Nc1ccc(Cl)cc1 | 0 |
COCOc1ccc(Cn2c(=O)n(C)c(=O)c3c2ncn3C)cc1[N+](=O)[O-] | 0 |
CCOC12CC(OC)C3(O)CC(C1C3OCc1ccccc1)C13C(OC)CC(O)C4(COC)CN(CC)C1C2C(OC)C43 | 1 |
CCOC12CC(OC)C3(O)CC(C1C3O)C13C(OC)CC(O)C4(COC)CN(CC)C1C2C(OC)C43 | 0 |
O=C1c2ccccc2C(=O)C2C3c4ccccc4C(c4ccccc43)C12 | 0 |
C=C(CC(NC(=O)c1ccc(C(CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O | 0 |
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(OC(=O)C34OC3CCC4=O)CCC12 | 0 |
C=C1CC2OC2(C(=O)OC2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C1=O | 0 |
CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)C12OC1CCC2=O | 0 |
CC1=NC(=Cc2ccc(N)cc2)C(=O)N1Nc1nnc(NN2C(=O)C(=Cc3ccc(N)cc3)N=C2C)c2ccccc12 | 0 |
COc1ccc(C=C2N=C(c3ccccc3)N(Nc3nnc(NN4C(=O)C(=Cc5ccc(OC)cc5)N=C4c4ccccc4)c4ccccc34)C2=O)cc1 | 0 |
COc1cc(OC)c(C=C2N=C(C)N(Nc3nnc(NN4C(=O)C(=Cc5c(OC)cc(OC)cc5OC)N=C4C)c4ccccc34)C2=O)c(OC)c1 | 0 |
CS(=O)(=O)C(C#N)c1nc2ccccc2nc1Cl | 0 |
Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2-n2ccnc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2-n2cccn2)cc1 | 0 |
N#Cc1c2nc3ccccc3nc2n2ccc3ccccc3c12 | 0 |
Cc1ccc(S(=O)(=O)c2c(N)n(CCN(C)C)c3nc4ccccc4nc23)cc1 | 0 |
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n2ccnc12 | 0 |
C[n+]1ccn2c3nc4ccccc4nc3c([O-])c(C#N)c21 | 0 |
C[n+]1c(Cl)cn2c3nc4ccccc4nc3c([O-])c(C#N)c21 | 0 |
Cn1c2ccccc2n2c3nc4ccccc4nc3c(C#N)c12 | 0 |
Cc1ccc(S(=O)(=O)C2=c3ncccc3=C3C(=O)c4ccccc4C(=O)C32)cc1 | 0 |
COC1ON=C(c2c(C)cc(C)cc2C)C1C1(c2ccccc2)ON=C(c2c(C)cc(C)cc2C)O1 | 0 |
c1ccc2c(c1)nc(NC1CCCC1)c1nc(C3CCCC3)[nH]c12 | 0 |
COC(=O)C1C(C(=O)OC)C12C=Cc1ccccc1C=C2 | 0 |
CC1(C)OC2C3OC(C(Cl)(Cl)Cl)=NC3C(I)C(N3C(=O)c4ccccc4C3=O)C2O1 | 0 |
COC1C(OC(C)=O)C(NC(=O)C(Cl)(Cl)Cl)C(I)C(N2C(=O)c3ccccc3C2=O)C1OC | 0 |
CCCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | 0 |
CCCCCCCCCCCCC(Br)C(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | 0 |
CCSCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O | 1 |
CCCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] | 1 |
O=C(O)c1ccc(Nc2nc3nn(Cc4ccccc4)cc3c(=O)s2)cc1 | 1 |
CC1CSC(=S)N1C(=O)N1C(=S)SCC1C | 0 |
O=C1OCc2nc3c(c(-c4ccccc4C(F)(F)F)c21)C(=O)OC3 | 0 |
COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)ccc1O | 0 |
CSc1nc(SC)c2nc(Nc3ccccc3)sc2n1 | 0 |
N=c1c2nc(Nc3ccccc3)sc2[nH]c(=S)n1-c1ccc([N+](=O)[O-])cc1 | 0 |
NC(=O)c1ccc(S(=O)(=NS(=O)(=O)c2ccccc2)c2ccc(C(N)=O)cc2)cc1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)c2nnc(NC(C)=O)s2)cc1 | 0 |
N=c1[nH]nc(Sc2ccc([N+](=O)[O-])cc2)s1 | 0 |
O=S(=O)(N=S(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1 | 0 |
CC(=O)Nc1ccc(S(=O)c2ccc(NC(C)=O)cc2)cc1 | 0 |
CC1SC(=O)SC1C | 0 |
N=c1[nH]nc(Sc2ccc(N)cc2)s1 | 0 |
CC(=O)Nc1ccc(Sc2nnc(NC(C)=O)s2)cc1 | 0 |
Cc1ccc(S(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1 | 0 |
Cc1ccc(S(Cc2ccccc2)=NS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
O=S(=O)(N=S(c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
COc1ccc(S(=O)c2ccc(OC)cc2)cc1 | 0 |
CN(C)c1ccc(S(=O)c2ccc(N(C)C)cc2)cc1 | 0 |
Cc1ccc(S(=O)c2cccs2)cc1 | 0 |
CC(=O)Nc1nnc(S(C)(=O)=O)s1 | 0 |
Cc1cc(C)c(NS(=O)c2cccc(Cl)c2)c(C)c1 | 0 |
Cc1cc(C)c(NS(=O)c2cccc(C(F)(F)F)c2)c(C)c1 | 0 |
Cc1cc(C)c(NS(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 | 0 |
Cc1cc(C)c(NS(=O)c2ccc(Cl)cc2)c(C)c1 | 0 |
CC(=NNc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Nc1ccccc1 | 0 |
CCOC(=O)N(c1ccccc1)N(CC)C(=O)C(C)=NNc1ccc([N+](=O)[O-])cc1 | 0 |
O=Cn1c2ccccc2c2ccccc21 | 0 |
O=[N+]([O-])c1ccc(NSc2ccccc2)cc1 | 0 |
COc1ccc(N(C)Sc2ccccc2)cc1 | 0 |
CC(=O)Oc1ccc(Nn2c3ccccc3c3ccccc32)c(C)c1 | 0 |
CC12N=NN(c3ccc([N+](=O)[O-])cc3)C1(O)c1ccccc1C2=O | 0 |
COc1cc2c(cc1OC)C(=O)N1CCCC1C(=O)S2 | 0 |
O=C1c2ccccc2SC(O)C2CCCN12 | 0 |
O=C1Sc2ccccc2C(=O)N2CCSC12 | 1 |
O=C1Sc2ccccc2C(=O)N2CSCC12 | 0 |
O=C(NC(CO)C(=O)NC1c2ccsc2C(=O)C1O)OCc1ccccc1 | 0 |
COc1ccc(N=C([N-]n2c(=O)c(C)nn(C)c2=S)N(c2ccc(OC)cc2)c2n[n+]3c(=O)c(C)nn(C)c3s2)cc1 | 0 |
CCOC12SC(Nc3ccc(C)cc3)=NN1C(=S)N(C)N=C2C | 0 |
CNC(=S)N(C)C(=S)Nn1c(=O)c(C)nn(C)c1=S | 0 |
CCNC1=Nc2ccccc2-n2c(nn3nc4ccccc4c23)N1CC | 1 |
CN1N=C2NCCNC3=NN(C)C(=NCCN=C1S2)S3 | 0 |
CSC(=S)N(C)NC(=O)c1cccc(C(=O)NN(C)C(=S)SC)n1 | 0 |
Cn1nc(-c2cccc(-c3nn(C)c(=NCCO)s3)n2)sc1=NCCO | 0 |
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