smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
S=C1C=C(c2ccccc2)Sc2ccccc2N1 | 0 |
S=C1CSc2c(ccc3ccccc23)N1 | 0 |
S=C1CSc2c(cnc3ccccc23)N1 | 0 |
S=C1Nc2cnc3ccccc3c2SC1c1ccccc1 | 0 |
S=C1CCSc2c(ccc3ccccc23)N1 | 0 |
O=C1CC(c2ccccc2)S(=O)(=O)c2ccccc2N1 | 0 |
CC1=CC(=O)C(=C(C)C)CC1 | 0 |
COc1ccc(C2Oc3c(cccc3OC)C=C2[N+](=O)[O-])cc1OC | 0 |
O=[N+]([O-])C1=Cc2cc(Cl)ccc2OC1c1cccc2ccccc12 | 0 |
COc1cccc2c1OC(c1cccc3ccccc13)C([N+](=O)[O-])=C2 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Oc1ccccc1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OCc1ccccc1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OCCc1ccccc1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OCCCc1ccccc1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OCC=CCc1ccccc1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1OCC1CCCCC1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1N=NNCc1ccccc1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1N=NNCCc1ccccc1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1N=NNCCCc1ccccc1 | 0 |
CCCCNN=Nc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1Oc1ccccc1 | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1OCCc1ccccc1 | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1OCCCc1ccccc1 | 0 |
O=C1NC(=O)C2C(OCC3OC2C(O)C3O)C1OCC1CCCCC1 | 0 |
[N-]=[N+]=C1C(=O)NC(=O)N2C1OCC1OC2C(O)C1O | 0 |
CCOC(=O)c1ccc(N=C2Sc3nc4ccccc4n3C2=Nc2ccc(C(=O)OCC)cc2)cc1 | 0 |
CN(C)c1ccc(NC2=NC(=Nc3ccccc3)C(=Nc3ccccc3)S2)cc1 | 0 |
Cc1ccc(-c2c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3ccc(OCC4COC(C)(C)O4)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1 | 0 |
COC(=O)C(NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(OC(=O)C1CCCN1S(=O)(=O)c1ccccc1)C(=O)OC | 0 |
CC1(C)CCOC(=O)C(Cl)CC1Cl | 0 |
CSC(SC)=C(C(=O)O)P(=O)(O)O | 0 |
CC1=C(C#N)C2C(=C(C)N1)C(=N)Nc1ccccc12 | 0 |
CC(=O)c1cc2ccccc2[n+]([O-])c1N | 0 |
CN(C)N1C(=O)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O | 0 |
O=C1CCCSC(=O)N1Cc1ccccc1 | 0 |
CC(C)CNC(=O)c1c(NC(=O)c2ccccc2)sc2[nH]c(=O)n(-c3ccccc3)c(=O)c12 | 0 |
CCOC(=O)c1c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)nnc(-c2ccccc2)c1-c1ccccc1 | 0 |
CC(C)n1c(=O)c2nn3c(=O)n(C(C)C)c(=O)c3nn2c1=O | 0 |
O=C1CSC(=O)C1=CNNc1nc2ccccc2o1 | 0 |
CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=CC(=O)OC(C)(C)C)CO | 0 |
O=C1CC(=Cc2ccccc2)C(=O)c2ccccc2N1 | 0 |
O=C1c2ccccc2NC(=O)C2C1C(c1ccccc1)CC2(O)c1ccccc1 | 0 |
O=C(Cc1ccccc1)NC1COC(=O)C2CCCN2C(=O)C2CCCN2C1=O | 0 |
CC1OC2(O)C3CCCN3C(=O)N(Cc3ccccc3)N2C1=O | 0 |
O=C1NN(Cc2ccccc2)C(=O)N2CCCC12 | 0 |
CC1NC(=O)C2CCCN2C(=O)C(C(C)C)OC1=O | 0 |
O=C(O)C1CCS(=O)(=O)N1 | 0 |
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O | 0 |
Cc1cc(-c2cccc3ccccc23)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4cccc5ccccc45)c(C#N)c2=S)CCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2c3c(n(C4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(=S)c2C#N)CCCC3)cc1 | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccc(Cl)cc4)c(C#N)c2=S)CCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CCCC3)cc1 | 0 |
N#Cc1c(-c2ccco2)c2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCCC2 | 0 |
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1C | 0 |
CCOC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1C | 0 |
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C | 0 |
CCc1c(C)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1 | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(C)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCc1c(C)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1C | 0 |
CC(=O)OCC1OC(n2c(C)c(C)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCc1c(C)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C | 0 |
Cc1c(C)c(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | 0 |
CC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | 0 |
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C | 0 |
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | 0 |
CC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C | 0 |
COc1ccc(-c2c(C(C)=O)c(-c3ccccc3)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1 | 0 |
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C | 0 |
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | 0 |
CC(=O)OCC1OC(n2c(C)c(C(C)=O)c(-c3ccc(Cl)cc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2c(C(C)=O)c(C)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1 | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(C(C)=O)c(-c3ccc(Cl)cc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(-c2c(C(C)=O)c(-c3ccccc3)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=S)c2C#N)cc1 | 0 |
COc1ccc(-c2c(C(C)=O)c(C)n(C3OC(CO)C(O)C(O)C3O)c(=S)c2C#N)cc1 | 0 |
CC(=O)OCC1OC(n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(C)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(C(C)=O)c(-c3cccc4ccccc34)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
Nc1ccc(C=Cc2ccc(NCc3c(O)cc(O)cc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 1 |
O=C(O)c1cc(O)c(Br)c(O)c1N=Nc1ccc(C=Cc2ccc(N=Nc3c(C(=O)O)cc(O)c(Br)c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 1 |
COc1cc(C)cc2c(-c3ccc(O)c4c(OC)cc(C)cc34)ccc(O)c12 | 0 |
CC1Cc2c(-c3ccc(O)c4ccccc34)c(O)cc(O)c2C(C)N1 | 0 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCCN3CCCCC3)c12 | 0 |
Cl.O=[N+]([O-])c1cccc2nc3ccccc3c(NCCC[N+]3([O-])CCCCC3)c12 | 0 |
OCC1OC(NC(=S)NCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O | 0 |
OCC1OC(NC(=S)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O | 0 |
CCOC(=O)C=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F | 0 |
O=C(NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NC1OC(CO)C(O)C(O)C1O | 0 |
COC1OC(COC(=O)NCCCCC(=O)C(F)(F)F)C(O)C(O)C1O | 0 |
COC1OC(COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(O)C(O)C1O | 0 |
O=CC(O)C(O)C(O)C(O)COC(=O)NCCCCC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 |
CCOC(=O)C=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0 |
O=C(C=C(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1 | 0 |
CC1CCC(O)C=CC(=O)OC(C)C(O)C=CC(=O)O1 | 0 |
CCCCCCCCCCCCCCCCCCSCC12c3ccccc3C(c3ccccc31)C(COS(=O)(=O)O)C2COS(=O)(=O)O.[NaH] | 0 |
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1I | 0 |
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1 | 0 |
O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(I)c1 | 0 |
CC12CCC3C(CCC4CC(=CC#N)CCC43C)C1CCC2=CC#N | 0 |
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