smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)N1CCc2cc(OC)c(OC)cc2C1=Cc1ccc(OC)c(OC)c1 | 0 |
O=C(NC12CC3CCC1CC(C3)C2)C1CCCN1C(=O)OCc1ccccc1 | 0 |
N#CC1(Cc2ccc(N)cc2)c2ccccc2C=CN1C(=O)c1ccccc1 | 0 |
NC(=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1[N+](=O)[O-])C(=O)O | 0 |
COc1cc(C(=C2SCCS2)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC | 0 |
CCOC(=O)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(=O)OCC | 0 |
CCOC(=O)Cc1ccc2c(c1O)C(=O)c1c(ccc(CC(=O)OCC)c1O)C2=O | 0 |
O=C1C2C=CC(C3C=CC2N(Cc2ccccc2)C3=O)N1Cc1ccccc1 | 0 |
CC(=O)N1CCC2(c3ccccc3N(C(C)=O)C2c2ccc(O)cc2)C1C(=O)O | 0 |
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3N(C(=O)OC(C)(C)C(Cl)(Cl)Cl)CC2 | 0 |
O=C(C(O)c1cn(Cc2ccccc2)c2ccccc12)N1CCCCC1 | 0 |
CCOC(=O)C1Cc2ccc3c4c(ccc(c24)C1)CC(C(=O)OCC)C3 | 0 |
CC1(C)c2ccccc2C(C)(C)C(C(=O)Nc2ccccc2)C1C(=O)O | 0 |
COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(C(=O)O)cc1OC | 0 |
CC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C2NC(=O)C(Cc3ccccc3)NC(=O)C3CCCN3C(=O)CNC(=O)C(Cc3ccccc3)NC(=O)C3CNCCCCC(C(=O)O)NC(=O)C4NC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(C(O)C(=O)O)NC(=O)C(CSCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CSC4C)C(=O)NC(CSC2C)C(=O)N3)NC1=O | 1 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C.[NaH] | 1 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC12C | 0 |
CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-] | 0 |
CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-] | 0 |
CCCCCCCCSC1OC(CO)C(O)C(O)C1O | 0 |
COc1ccc(OC)c(Cc2c(OC)ccc(OC)c2O)c1O | 0 |
COC1=C(CC(C)=O)C(=O)c2c(O)c(CO)cc(O)c2C1=O | 0 |
CC1(C)CCC(=O)c2c(O)ccc(O)c21 | 0 |
Cc1cc(C)c2c(c1)C(=O)c1c(O)ccc(O)c1C2=O | 0 |
O=[N+]([O-])N1CCCS1(=O)=O | 0 |
CCCCC1(C(NC(=O)c2ccccc2Cl)c2ccncc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 0 |
COc1c(CC(C)=O)ccc2c1C(=O)c1ccc(C=O)c(OC(C)=O)c1C2=O | 0 |
CCC(C(=NNc1c(Cl)cc(Cl)cc1Cl)c1ccccc1)n1ccnc1C | 0 |
Cc1cn2c(=O)c3ncn(C4OC(CO)C(O)C4O)c3n(C)c2n1 | 0 |
CCOC(=O)C(O)=Cc1cc(OC)cc(=O)o1 | 0 |
COc1c(C(=O)O)oc2c(OC)cccc12 | 0 |
OCC1OC(n2ccc3cnccc32)CC1O | 0 |
OCC1OC(n2ccc3c(O)nccc32)CC1O | 0 |
Sc1nnc(Cc2ccccc2)c(S)n1 | 0 |
Cc1ccc2c(c1)C(=O)N(N(C)C)CC(=O)N2 | 0 |
CN(C)C1=CC(=O)C(=O)c2ccncc21 | 0 |
O=C1C=C(N2CCCCC2)c2cnccc2C1=O | 0 |
O=C1C=C(N2CCOCC2)c2cnccc2C1=O | 0 |
CN(C)C1=CC(=O)C(=O)c2cnc(N(C)C)cc21 | 0 |
O=C1C=C(N2CCCCC2)c2cc(N3CCCCC3)ncc2C1=O | 0 |
O=C1C=C(N2CCOCC2)c2cc(N3CCOCC3)ncc2C1=O | 0 |
O=C1C=C(N2CCCC2)c2cc(N3CCCC3)ncc2C1=O | 0 |
COC1=C(C)C(=O)C(=O)c2ccccc21 | 0 |
Cc1nc2c(O)cc(Br)c(O)c2nc1C | 0 |
Cc1nc2c(O)cc(Cl)c(O)c2nc1C | 0 |
Cc1nc2c(nc1C)C(=O)C(N)=CC2=O | 0 |
Cc1nc2c(nc1C)C(=O)C(N(C)C)=CC2=O | 0 |
CCN(CC)C1=CC(=O)c2nc(C)c(C)nc2C1=O | 0 |
Cc1nc2c(nc1C)C(=O)C(N1CCCCC1)=CC2=O | 0 |
Cc1nc2c(nc1C)C(=O)C(Br)=CC2=O | 0 |
Cc1nc2c(nc1C)C(=O)C(Cl)=CC2=O | 0 |
Cc1nc2c(nc1C)C(=O)C(Br)=C(N)C2=O | 0 |
Cc1nc2c(nc1C)C(=O)C(Cl)=C(N)C2=O | 0 |
COC1=CC(=O)c2cc(C)cc(-c3cc4ccc(=O)oc4cc3OC)c2C1=O | 0 |
CCOC(=O)Cc1nc(C(C#N)=Cc2ccco2)nc(O)c1C#N | 0 |
COC1=CC(=O)C(=O)c2ccc(C)nc21 | 0 |
COC1=CC(=O)C(=O)c2c(C)ccnc21 | 0 |
COC1=C(C)C(=O)C(=O)c2cccnc21 | 0 |
COC1=C(C)C(=O)C(=O)c2ccc(C)nc21 | 0 |
COC1=C(C)C(=O)C(=O)c2c(C)ccnc21 | 0 |
CCC1=C(OC)c2ncccc2C(=O)C1=O | 0 |
CCC1=C(OC)c2nc(C)ccc2C(=O)C1=O | 0 |
CCC1=C(OC)c2nccc(C)c2C(=O)C1=O | 0 |
Cc1ccc2c(n1)C(N1CCOCC1)=CC(=O)C2=O | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N1CCOCC1 | 0 |
Cc1ccc2c(n1)C(N1CCCCC1)=CC(=O)C2=O | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N1CCCCC1 | 0 |
CC1CCN(C2=CC(=O)C(=O)c3cccnc32)CC1 | 0 |
Cc1ccc2c(n1)C(N1CCC(C)CC1)=CC(=O)C2=O | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N1CCC(C)CC1 | 0 |
O=C1C=C(N2CCCC2)c2ncccc2C1=O | 0 |
Cc1ccc2c(n1)C(N1CCCC1)=CC(=O)C2=O | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N1CCCC1 | 0 |
Cc1ccc2c(n1)C(N(C)C)=CC(=O)C2=O | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N(C)C | 0 |
CCN(CC)C1=CC(=O)C(=O)c2cccnc21 | 0 |
CCC(=O)NC1=CC(=O)C(=O)c2cccnc21 | 0 |
O=C1C=C(NC(=O)C2CCCCC2)c2ncccc2C1=O | 0 |
O=C1C=C(NC(=O)c2ccc(Cl)cc2)c2ncccc2C1=O | 0 |
CCCCCC(=O)OC1CN2CCC(O)C2C(O)C1O | 0 |
Nn1c(-c2ccccc2Cl)nc2ccccc2c1=O | 0 |
Nn1c(-c2cccc(Cl)c2)nc2ccccc2c1=O | 0 |
Nn1c(-c2ccccc2)nc2ccc(Br)cc2c1=O | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC1OC(CO)C(O)C(O)C1O | 0 |
O=c1c2ccccc2nc(-c2ccccc2Cl)n1NC1OC(CO)C(O)C(O)C1O | 0 |
O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NC1OC(CO)C(O)C(O)C1O | 0 |
Cc1ccc(-c2nc3ccccc3c(=O)n2NC2OC(CO)C(O)C(O)C2O)cc1 | 0 |
O=c1c2ccccc2nc(-c2ccc(Br)cc2)n1NC1OC(CO)C(O)C(O)C1O | 0 |
O=c1c2ccc(Br)cc2nc(-c2ccccc2)n1NC1OC(CO)C(O)C(O)C1O | 0 |
O=C(O)C(=O)O.O=c1c2ccccc2nc(-c2ccccc2)n1NCC1(O)OCC(O)C(O)C1O | 0 |
O=C(O)C(=O)O.O=c1c2ccccc2nc(-c2ccccc2Cl)n1NCC1(O)OCC(O)C(O)C1O | 0 |
O=C(O)C(=O)O.O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NCC1(O)OCC(O)C(O)C1O | 0 |
Cc1ccc(-c2nc3ccccc3c(=O)n2NCC2(O)OCC(O)C(O)C2O)cc1.O=C(O)C(=O)O | 0 |
O=C(O)C(=O)O.O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NCC1(O)OCC(O)C(O)C1O | 0 |
O=C(O)C(=O)O.O=c1c2cc(Br)ccc2nc(-c2ccccc2Cl)n1NCC1(O)OCC(O)C(O)C1O | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccccc2c1=O | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)CNn1c(-c2ccc(C)cc2)nc2ccccc2c1=O | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)CNn1c(-c2ccccc2)nc2ccc(Br)cc2c1=O | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccc(Br)cc2c1=O | 0 |
CC(=O)OC1C=CC23OC(=O)C1(C)C2C(C(=O)O)C12CC(=O)C(CO)(CCC13)C2 | 0 |
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