smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(OCC1OC2OC(c3ccccc3)(n3ccc4c([N+](=O)[O-])ccnc43)OC2C1OC(=O)c1ccccc1)c1ccccc1 | 0 |
COc1ccc(-c2cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)cc1 | 0 |
Clc1ccc(-c2cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2ccc(n2)c(-c2ccccc2)c2ccc([nH]2)c3-c2ccccc2)cc1 | 0 |
c1ccc(-c2nnc(-c3ccccn3)c3c2CC2CC4Cc5c(-c6ccccn6)nnc(-c6ccccn6)c5C4C32)nc1 | 0 |
CC(=O)OC(c1nccn1Cc1ccccc1)C1OC(C)(C)OC1C1COC(C)(C)O1 | 0 |
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)NCc1ccccc1O2 | 0 |
CC=CC=CC=CC(O)C(C)C(CCC(C)C1OC(=O)C=CC1C)OP(=O)(O)O.[NaH] | 0 |
O=S(=O)(O)c1cc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)ccc1C(O)C(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1S(=O)(=O)O.[NaH] | 1 |
CC(=O)Nc1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
CC(=O)Oc1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
Fc1cccc(F)c1C1SCc2nc3cc(Cl)ccc3n21 | 0 |
O=[N+]([O-])c1ccc2c(c1)nc1n2C(c2c(F)cccc2F)SC1 | 1 |
Fc1cccc(F)c1C1SCc2nc3cc(Cl)c(Cl)cc3n21 | 0 |
Fc1cccc(F)c1C1SCc2nc3ccc(Cl)cc3n21 | 1 |
O=[N+]([O-])c1ccc2nc3n(c2c1)C(c1c(F)cccc1F)SC3 | 0 |
Nc1nc(O)nc2snnc12 | 0 |
Nc1nc(N)c2nnsc2n1 | 0 |
CCCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | 0 |
C=CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | 1 |
CC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | 1 |
CC(C)=CCC1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O | 0 |
O=C1c2cccn2-c2ccccc2SC1c1ccccc1 | 0 |
O=C1c2cccn2-c2ccccc2OC1(CC1CC1)c1ccccc1 | 0 |
CC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O | 1 |
CS(=O)(=O)N1CC(CCl)c2ccc(O)cc21 | 0 |
CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2COS(C)(=O)=O | 0 |
CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2CCl | 0 |
CS(=O)(=O)N1CC(CI)c2ccc(O)cc21 | 0 |
CS(=O)(=O)OCC1CN(S(C)(=O)=O)c2cc(O)ccc21 | 0 |
CNC(=O)OCc1nc(N=[N+]=[N-])n(C)c1COC(=O)NC | 0 |
CNC(=O)OCc1cnc([N+](=O)[O-])n1C | 0 |
Cc1cn(C2CC(CO)C2O)c(=O)[nH]c1=O | 0 |
Cc1cn(C2C(O)CC2CO)c(=O)[nH]c1=O | 0 |
CC(=O)C1=CC=CC1=NNc1ccccc1 | 0 |
C=CC(C)C(O)c1c(O)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2 | 0 |
C=CC(C)C(O[Si](C)(C)C(C)(C)C)c1c(O)c2c(c3c(CCC)cc(=O)oc13)OC(C)(C)C=C2 | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3O[Si](C)(C)C(C)(C)C | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3OC(=O)CCl | 1 |
O=C(O)c1ccc(C=Cc2ccc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)cc2C(=O)O)cc1.[NaH] | 1 |
O=C(O)c1ccc(C=Cc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)cc2C(=O)O)cc1.[NaH] | 0 |
O=C1C2=Nc3ccccc3C(O)(C(=O)O)N2c2ccccc21 | 0 |
COC(=O)C1(O)c2ccccc2N=C2C(=O)c3ccccc3N21 | 0 |
COc1ccc(CC2COC(=O)C2Cc2ccc(O)c(O)c2)cc1OC | 0 |
COc1ccc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)cc1O | 0 |
COc1cccc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)c1 | 0 |
COc1ccc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)cc1 | 0 |
COc1cc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)cc(OC)c1 | 0 |
COc1ccc(CC2COC(=O)C2Cc2cc(OC)c(O)c(OC)c2)cc1OC | 0 |
COc1ccc(CC2COC(=O)C2Cc2ccc3c(c2)OCO3)cc1OC | 0 |
COc1ccc(CC2COC(=O)C2Cc2ccc(OC)c(OC)c2)cc1OC | 0 |
COc1ccc(CC2COC(=O)C2Cc2cc(OC)c(OC)c(OC)c2)cc1OC | 0 |
COc1ccc(CC2COC(=O)C2Cc2ccc(Br)cc2)cc1OC | 0 |
COc1ccc(CC2COC(=O)C2Cc2cccc(Br)c2)cc1OC | 0 |
CC(=O)OC1C(OC(=O)CC(C)(O)CC(=O)O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C2CCC(C(C)(C)O)OC2O)C1(C)C(O)C3 | 0 |
CC(=O)OC1OC(C(C)(C)O)CCC1C1CCC2(C)C3=C(CCC12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(OC(C)=O)C(C)(C)C1CC3 | 0 |
CC(=O)OC1CC(C)C2(CC(c3ccoc3)OC2=O)C2CCC(O)C3(CO3)C12CO | 0 |
CC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(O)C21CO1 | 0 |
CC(=O)OCC12C(=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(OC(C)=O)C21CO1 | 0 |
CC(=O)OC1CC(C)C2(CC(O)c3ccoc3)C(=O)OCC13C2CCC(O)C31CO1 | 0 |
CC(=O)OCC12C(OC(C)=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(OC(C)=O)C21CO1 | 0 |
O=C1Nc2nccnc2C(=O)N2CCCC12 | 0 |
CCN(CC)CCn1c(=O)c2ccccc2n2c3c(=O)n(C)c(=O)n(C)c3nc12 | 0 |
CCN(CC)CCn1c(=O)c2cccnc2n2c3c(=O)n(C)c(=O)n(C)c3nc12 | 1 |
CCN(CC)CCCn1c(=O)c2ccccc2n2c3c(=O)n(C)c(=O)n(C)c3nc12 | 0 |
CCN(CC)CCCn1c(=O)c2cccnc2n2c3c(=O)n(C)c(=O)n(C)c3nc12 | 1 |
CN(C)Cc1cc(N=Nc2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1.Cl | 0 |
CN(C)Cc1cc(C=O)cc(CN(C)C)c1O | 0 |
Sc1ncc2[nH]nnc2n1 | 0 |
Nc1nc(S)nc2nn[nH]c12 | 0 |
O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2 | 0 |
O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2CCCCCl | 0 |
CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccccc2)cc1)C(=O)O | 0 |
CCCN(CCC)C(=S)Sc1nc(C)nc(N2CCN(c3nc(C)nc(SC(=S)N(CCC)CCC)c3[N+](=O)[O-])CC2)c1[N+](=O)[O-] | 0 |
COc1ccc(C(=O)Nc2sc(SC)nc2C(N)=O)cc1 | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccc(Cl)cc1 | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccccc1[N+](=O)[O-] | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccccc1N | 0 |
CSc1nc2c(=O)oc(-c3ccc(Cl)cc3)nc2s1 | 0 |
CCOC(=O)c1sc(SC)nc1N | 0 |
CCCNC(=O)c1nc(SC)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
CSc1nc(C(N)=O)c(NC(=O)c2ccccc2)s1 | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccccc1Cl | 0 |
CSc1nc2c(=O)oc(-c3ccccc3)nc2s1 | 0 |
CSc1nc2c(=O)oc(-c3ccc([N+](=O)[O-])cc3)nc2s1 | 0 |
CSc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)NC(C)C)s1 | 0 |
CCCNC(=O)c1nc(SC)sc1NC(=O)c1ccccc1 | 0 |
CCCNC(=O)c1sc(SC)nc1NC(=O)c1ccc(OC)cc1 | 0 |
CCOC(=O)c1sc(SC)nc1NC(=O)c1ccc([N+](=O)[O-])cc1 | 0 |
CCOC(=O)c1sc(SC)nc1NC(=O)c1ccc(Cl)cc1 | 0 |
CCCNC(=O)c1nc(SC)sc1NC(=O)c1ccc(OC)cc1 | 0 |
CCOC(=O)c1sc(SC)nc1NC(=O)c1ccc(OC)cc1 | 0 |
CCOC(=O)c1sc(SC)nc1NC(=O)c1ccccc1 | 0 |
CCCCOC(=O)OC1CCC2(C)CC3CCC2(OO3)C1(C)C | 0 |
CCCCOC(=O)OC1CCC2(C)CC3C=CC2(OO3)C1(C)C | 0 |
CC(=O)OC1CCC2(C)CC3C=CC2(OO3)C1(C)C | 0 |
COC(=O)CC12C=CC3(OO1)C(C)(C)CCCC3(C)O2 | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)OC5CCC6(C)CC7CCC6(OO7)C5(C)C)CCC4(C)C3CCC12C | 0 |
CC(CC12C=CC3(OO1)C(C)(C)CCCC3(C)O2)OC(=O)c1ccccc1 | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)OC5CCC6(C)CC7C=CC6(OO7)C5(C)C)CCC4(C)C3CCC12C | 0 |
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