smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=CCOC1(CC=C)C(=O)OC2C(O)COC21O | 0 |
C=CCOC1=C(OC(C)=O)C(=O)OC1C1COC(C)(C)O1 | 0 |
C=CCC1(OC(C)=O)C2OC(=O)C1(O)OCC2O | 0 |
COC(=O)c1ccc(C=Cc2cc(O)ccc2O)cc1 | 0 |
O=c1oc2ccccc2c2nc3ccccc3cc12 | 0 |
O=C(NCc1ccc(Cl)cc1)c1cc2sccc2nc1C(F)(F)F | 1 |
O=C(NCc1cccc(C(F)(F)F)c1)c1cc2sccc2nc1C(F)(F)F | 0 |
COC(=O)c1ccc(CCC2=CC(=O)C=CC2=O)cc1 | 0 |
NNC(N)Nc1ccccc1.O=[N+]([O-])[O-] | 0 |
Cc1cn(C2CC(N=[N+]=[N-])C(COC(=O)C(O)C3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)O2)c(=O)[nH]c1=O | 1 |
Clc1nc(Nc2nc3ccccc3[nH]2)nc(Cl)c1-c1ccccc1 | 0 |
Cc1c(Cl)nc(Nc2nc3ccccc3[nH]2)nc1Cl | 0 |
Clc1nc(Nc2nc3ccccc3[nH]2)nc(Cl)c1Cc1ccccc1 | 0 |
Cc1nc(Nc2nc3ccccc3[nH]2)nc(Cl)c1CCCl | 0 |
Oc1nc(Nc2nc3ccccc3[nH]2)nc(O)c1Cc1ccccc1 | 0 |
CCCc1c(O)nc(Nc2nc3ccccc3[nH]2)nc1O | 0 |
Clc1cc(-c2ccccc2)nc(Nc2nc3ccccc3[nH]2)n1 | 0 |
O=c1c2c([nH]n1-c1nc(O)c(-c3ccccc3)c(O)n1)CCCC2 | 0 |
Cc1c(O)nc(-n2[nH]c3c(c2=O)CCCC3)nc1O | 0 |
CCOC(=O)c1cnc(-n2[nH]c3c(c2=O)CCCC3)nc1O | 0 |
O=C(O)c1cnc(-n2[nH]c3c(c2=O)CCCC3)nc1O | 0 |
N#Cc1cnc(-n2[nH]c3c(c2=O)CCCC3)nc1O | 0 |
Cc1cc(O)nc(-n2[nH]c3c(c2=O)CCCC3)n1 | 0 |
O=c1c2c([nH]n1-c1nc(O)cc(-c3ccccc3)n1)CCCC2 | 0 |
Cc1[nH]n(-c2nc(O)c(C)c(O)n2)c(=O)c1CCO | 0 |
Cc1[nH]n(-c2nc(O)c(-c3ccccc3)c(O)n2)c(=O)c1CCO | 0 |
N=c1ncn2c(nc3ccccc32)[nH]1 | 0 |
N#Cc1c(-c2ccccc2)c(C=O)c(=O)n2c1[nH]c1ccccc12 | 0 |
O=C1C=C(NC(c2ccccc2)c2nc3ccccc3[nH]2)C(c2ccccc2)N1c1ccccc1 | 0 |
Cc1nc2ccccc2c(=O)n1Cc1nc2ccccc2[nH]1 | 0 |
Cc1cccc(N2C(=O)C=C(NC(CC(C)C)c3nc4ccccc4[nH]3)C2c2ccccc2)c1 | 0 |
CCc1c(O)n(Cc2ccccc2)c(=S)n(Cc2nc3ccccc3[nH]2)c1=O | 0 |
O=c1c(Cc2ccccc2)c(O)n(-c2ccccc2)c(=S)n1Cc1nc2ccccc2[nH]1 | 0 |
CCc1c(O)n(-c2ccccc2)c(=S)n(Cc2nc3ccccc3[nH]2)c1=O | 0 |
Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[OH+][Pd-2]23[N+](C)(C)CC[N+]2(C)CC[N+]3(C)C)cc1 | 0 |
Cc1c(Cl)c(=O)oc2cc(OCC(=O)c3ccccc3)ccc12 | 0 |
CC(=O)Oc1cccc2c1C(=O)CCCC2 | 0 |
O=C(O)COc1cccc2ccccc(=O)c12 | 0 |
c1ccc2coc3cccc(c1)c23 | 0 |
COc1ccc2c(cnc3c4cc(OC)c(OC)cc4ccc23)c1 | 0 |
O=Cc1cc(O)ccc1Br | 0 |
COc1cc2cccc(N)c2cc1OC | 0 |
COc1ccc(Br)c(C=Nc2cccc3cc(OC)c(OC)cc23)c1 | 0 |
COc1ccc2c(c1)c[n+](C)c1c3cc(OC)c(OC)cc3ccc21.[I-] | 0 |
CC(=O)OC1OC(C2c3cccc(O)c3C(=O)c3c(O)cc(CO)cc32)C(O)C(O)C1O | 0 |
N#Cc1cc2c(cc1C#N)SCCSCCCSCCS2 | 0 |
N=C1NC(=N)c2cc3c(cc21)SCCSCCCSCCS3 | 0 |
C=CC(O)C#Cc1cnc(OC)nc1OC | 0 |
C=CC(=O)C#Cc1cnc(OC)nc1OC | 0 |
CC=CC(O)C#Cc1cnc(OC)nc1OC | 0 |
CC=CC(=O)C#Cc1cnc(OC)nc1OC | 0 |
CN(C)C=Cc1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O | 0 |
CN(C)C=Cc1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O | 0 |
CN(C)CCc1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O | 0 |
O=C1c2ccccc2-c2nccc3ccnc1c23 | 0 |
CCOC(=O)C=CC(O[Si](CC)(CC)CC)C(C)(C)C | 0 |
CCOC(=O)C=CC(CC)O[Si](C(C)C)(C(C)C)C(C)C | 0 |
CCOC(=O)C=CC(O[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C | 0 |
CCOC(=O)C=CCCO[Si](C)(C)C(C)(C)C | 0 |
CCCC[Si](CCCC)(CCCC)OC(C=CC(=O)OCC)C(Cc1ccccc1)O[Si](CCCC)(CCCC)CCCC | 0 |
CC(C)OC(=O)C1OC(C)(C)OC1C(=O)OC(C)C | 0 |
CC1(C)OC(C(=O)O)C(C(=O)O)O1 | 0 |
CCOC(=O)C=CC1OC(C)(C)OC1C=CC(=O)OCC | 0 |
COC(=O)CNC(=O)C=CC(O[Si](C)(C)C(C)(C)C)C(C=CC(=O)NCC(=O)OC)O[Si](C)(C)C(C)(C)C | 0 |
CCOC(=O)C=CC(O)C(O)C=CC(=O)OCC | 0 |
CC(=O)OCC=CC(O)C(C=CCOC(C)=O)O[Si](C)(C)C(C)(C)C | 0 |
OCC=CC(OCc1ccccc1)C(C=CCO)OCc1ccccc1 | 0 |
CC=CC(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)OCC | 0 |
COC=CC=C(C#N)C(=O)OC | 0 |
O=S(=O)(NC1OCCCC1I)c1ccccc1 | 0 |
CC(C)(C)[Si](C)(C)OC(C(=O)OC1C=CCCC1)C(NC(=O)c1ccccc1)c1ccccc1 | 0 |
COc1ccc(C(OC(=O)C(O[Si](C)(C)C(C)(C)C)C(NC(=O)c2ccccc2)c2ccccc2)c2ccc(OC)cc2)cc1 | 0 |
O=C(NC(c1ccccc1)C(O)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccccc1 | 0 |
CC(C)C(OC(=O)c1ccc(NCc2cc(O)ccc2O)cc1)C(C)C | 0 |
COC(=O)c1ccc(C=CC2=CC(=O)C=CC2=O)cc1 | 0 |
Cc1ccc2[nH]c3nc(S)nc(O)c3c2c1 | 1 |
Cc1ccc(NC=O)c(-c2c(N)nc(S)nc2O)c1 | 0 |
NC(=O)Cc1ncn(-c2ccccc2)n1 | 0 |
Cn1c(=O)c2c3ccccc3n(C)c2n(C)c1=O | 0 |
Cc1ccc2[nH]c3c(c(=O)n(C)c(=O)n3C)c2c1 | 0 |
Oc1nc(O)c2c(n1)[nH]c1ccc(Br)cc12 | 0 |
Cc1cc2[nH]c3nc(O)nc(O)c3c2cc1C | 0 |
Cn1c2ccccc2c2c(O)nc(O)nc21 | 0 |
Cn1c(=O)[nH]c2[nH]c3ccccc3c2c1=O | 0 |
Oc1nc(O)c2c(n1)[nH]c1ccccc12 | 0 |
Cc1cccc2c1[nH]c1nc(O)nc(O)c12 | 0 |
Cc1ccc2[nH]c3nc(O)nc(O)c3c2c1 | 0 |
Nc1cc(O)nc(N)n1 | 0 |
CCc1ccc(Nc2cc(=O)n(C)c(SCc3ccccc3)n2)cc1 | 0 |
CCc1ccc(Nc2cc(O)nc(SCc3ccccc3)n2)cc1 | 1 |
Cc1ccc(OC2CC(n3cnc4c(O)nc(Br)nc43)OC2Oc2ccc(C)cc2)cc1 | 0 |
CC(=O)OCC1OC(n2cnc3nc(Br)nc(O)c32)C(OC(C)=O)C1OC(C)=O | 1 |
CCCCc1ccc(Nc2nc(O)c3ncn(C4OC(COC(C)=O)C(OC(C)=O)C4OC(C)=O)c3n2)cc1 | 0 |
CCCCc1ccc(Nc2nc(Cl)c3ncn(C4CC(Oc5ccc(C)cc5)C(COc5ccc(C)cc5)O4)c3n2)cc1 | 0 |
CCCCc1ccc(Nc2nc(Cl)c3c(ncn3C3CC(Oc4ccc(C)cc4)C(COc4ccc(C)cc4)O3)n2)cc1 | 0 |
CCCCc1ccc(Nc2nc(Cl)c3ccn(C4CC(Oc5ccc(C)cc5)C(COc5ccc(C)cc5)O4)c3n2)cc1 | 0 |
Oc1nc(Br)nc2[nH]nnc12 | 0 |
Oc1nc(S)nc2[nH]cnc12 | 0 |
Oc1nc(S)nc2[nH]c(=S)[nH]c12 | 0 |
Nc1nc(N)nc(Cl)n1 | 0 |
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