chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL22491 | CC1CCC(/C=N/c2ccc([N+](=O)[O-])cc2)=C2NC=C(C(=O)O)C(=O)N21 |
CHEMBL22222 | O=C(O)c1cc(O)c2c(C(F)(F)F)cc(C(F)(F)F)cc2n1 |
CHEMBL3310257 | O=C(CN1CCC[C@@H]2Cc3cc4c(cc3[C@H]21)OCO4)N1CCCCC1 |
CHEMBL22611 | CCOC(=O)c1ccc(NC(=O)NC2C(=O)N3C2SC(C)(C)[C@@H]3C(=O)[O-])cc1.[Na+] |
CHEMBL22612 | CCOC(=O)C1=CNC2=C(/C=N/c3cccc(C(=O)O)c3)CCC(C)N2C1=O |
CHEMBL22692 | CCCc1nc(C)cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OC |
CHEMBL22693 | Nc1nc(N)c(-c2ccccc2)c(CCCc2ccccc2)n1 |
CHEMBL3310436 | C=CCN1C(=O)S/C(=C\c2cc(Br)c(OCC=C(C)C)cc2OC)C1=O |
CHEMBL22538 | Cn1nc(N)nc1N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O |
CHEMBL22539 | CCSC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO |
CHEMBL22267 | O=[N+]([O-])c1cccc(CNCCCCNCc2cccc([N+](=O)[O-])c2)c1 |
CHEMBL22558 | CC1CCC(/C=N/c2cccc(C(=O)O)c2)=C2NC=CC(=O)N21 |
CHEMBL22559 | Cc1c(-c2cccc(Cl)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F |
CHEMBL4435144 | O=C(NCCc1c[nH]c2ccccc12)c1cc(Br)c(Br)o1 |
CHEMBL4435145 | Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl |
CHEMBL22560 | CC(C)(C)OC(=O)OC1CCC2C[C@@H]3C=CC2(OO3)C1(C)C |
CHEMBL22561 | CN(Cc1coc2nc(N)nc(N)c12)c1ccc2ccccc2c1 |
CHEMBL33359 | Br.Br.CCCCCCCCCCCCN=c1ccn(CCCCCCCn2ccc(=NCCCCCCCCCCCC)cc2)cc1 |
CHEMBL22223 | C=CCN(CC=C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C |
CHEMBL22224 | Cc1cc(C(=C2CCN(C)CC2)c2ccc(C(C)C)cc2)sn1 |
CHEMBL22225 | Cc1cc(C(c2cccc(Cl)c2)N2CCN(C)CC2)sn1 |
CHEMBL22226 | c1ccc2c(CNCCCCNCc3ccnc4ccccc34)ccnc2c1 |
CHEMBL22772 | CCCCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCC2 |
CHEMBL22856 | COC(=O)c1cc(OC)c2oc(-c3nnc(O)o3)nc2c1 |
CHEMBL22857 | CCCCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC |
CHEMBL22859 | Clc1cc2nc(C(Cl)(Cl)Cl)oc2c2ncccc12 |
CHEMBL22860 | CCCc1cc(CO)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL3310437 | COc1cc(OCC=C(C)C)c(Br)cc1/C=C1\SC(=O)N(C(C)C)C1=O |
CHEMBL4435157 | O=C1CC2CCC(C1)N2Cc1ccc(Cl)cc1 |
CHEMBL4435158 | CCn1ncc(-c2nc3c(Oc4csc(C(=O)N5CCOCC5)c4)ncnc3n2C)c1C |
CHEMBL4435159 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1 |
CHEMBL4435160 | O=C(N[C@@H](Cn1ccnc1)c1ccc(-c2ccc(F)cc2)cc1Cl)c1ccc(-c2nnc(-c3cc(F)cc(-c4ccccn4)c3)o2)cc1 |
CHEMBL4435161 | CN(c1cccc2c1CN(c1nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncc1C(F)(F)F)C2)S(C)(=O)=O |
CHEMBL4435162 | Cc1c(C(=O)N2CCN(C)CC2)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12 |
CHEMBL22269 | COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N[C@H](C)C(=O)N32)cc(OC)c1O |
CHEMBL22270 | CCC1CCCCN1 |
CHEMBL22271 | CCOc1c(Br)cc(-c2c(N)nc(N)nc2CC)cc1Br |
CHEMBL22360 | COc1ccc(C(=O)c2ccccc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 |
CHEMBL22362 | CN(C/C=C/c1ccccc1)Cc1cccc2sccc12 |
CHEMBL3310442 | C=CCN1C(=O)S/C(=C\c2cc(Br)c(OCCCC)cc2OC)C1=O |
CHEMBL22291 | CCN(CC)Cc1cc(Nc2cc(C(F)(F)F)nc(/N=C(\N)Nc3ccc(OC)cc3)n2)ccc1OC |
CHEMBL4435188 | Cl.Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 |
CHEMBL22292 | Cc1ccc(NC(=O)c2ccc(N)cc2)c(C)c1 |
CHEMBL22293 | CCn1nc(-c2ccc(Cl)cc2)n(C)c1=S |
CHEMBL22294 | N[C@H](C(=O)N1CCC(F)(F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1 |
CHEMBL22295 | O=C1Nc2ccccc2CN2Cc3[nH]c4ccccc4c3CC12 |
CHEMBL22314 | CCc1ccc(CN[C@@H](C)Cn2c(=O)c(-c3cccc(OC)c3F)c(C)n(Cc3c(F)cccc3F)c2=O)o1 |
CHEMBL22315 | C=C(COCP(=O)(O)O)Cn1cnc2c(N)ncnc21 |
CHEMBL22317 | O=C1N(CCCC2CCCC2)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1 |
CHEMBL22318 | CCCCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O |
CHEMBL22319 | N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(Cl)cc1Cl |
CHEMBL22320 | NCc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 |
CHEMBL3310309 | Cc1nc2ccccn2c1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1 |
CHEMBL22861 | COc1ccc2c(c1)c(=O)c1cc(C(C)C)oc1n2C |
CHEMBL22863 | NC(CC1CCCCC1)c1ccccc1 |
CHEMBL22865 | Cn1cc(NC(=O)c2sccc2Cl)cc1C(=O)Nc1cc(-c2nc3cc(C(=O)NCCN4CCCCC4)ccc3[nH]2)n(C)c1 |
CHEMBL22608 | Oc1nc2cccc(Cl)c2nc1O |
CHEMBL22609 | Cc1cc(C)c(C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c1C |
CHEMBL22610 | c1ccc2c(c1)Cc1cc(CNCCCCNCc3ccc4c(c3)Cc3ccccc3-4)ccc1-2 |
CHEMBL3310438 | CCCCN1C(=O)S/C(=C\c2cc(Br)c(OCC=C(C)C)cc2OC)C1=O |
CHEMBL22363 | CC(C)C/N=C(/NC(N)=O)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 |
CHEMBL22364 | CCOC(=O)c1cnc2cc(C3=NNC(=O)CC3)ccc2c1O |
CHEMBL22446 | CCCCc1nc(C)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL22447 | Cc1noc(C)c1C(c1ccccc1Cl)N1CCN(C)CC1 |
CHEMBL680 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 |
CHEMBL650 | C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 |
CHEMBL22383 | CN(C)CCCOc1ccccc1/C=C(\C#N)c1noc2ccc(Cl)cc12 |
CHEMBL4435322 | N#Cc1ccc(NC(=O)c2ccc(F)cc2O)cc1 |
CHEMBL4435323 | Cc1c(-c2cccc(OC(F)(F)F)c2)[nH]c2c(=O)n(CCCO)c(=O)n(C)c12 |
CHEMBL4435324 | COc1ccc(-n2cc(COC[C@@H]3CN(C)C[C@@H](C)[C@@H](O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O3)nn2)cc1 |
CHEMBL4435325 | O=C1CSC(=O)N1Cc1ccc(Sc2nc3ccccc3[nH]2)o1 |
CHEMBL4435326 | Oc1cccc(-c2cc(-c3ccccc3)c3c(n2)-c2ccc(O)cc2C3)c1 |
CHEMBL4435327 | O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3cn(CCCCCCCCn4c(-c5ccc(OS(=O)(=O)[O-])cc5)nc5ccccc5c4=O)nn3)c12.[Na+].[Na+].[Na+].[Na+].[Na+] |
CHEMBL4435328 | CCOC(=O)[C@@H](N)CCCN/C(N)=N/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.Cl.Cl |
CHEMBL4435329 | c1ccc(N2CCOCC2)cc1 |
CHEMBL4435330 | Cc1csc(NC(=O)Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)n1 |
CHEMBL4435331 | CCn1c(=O)cc(N2CCOCC2)c2cc(-n3c(-c4ccccc4)cn(CCN4CCOCC4)c3=O)ccc21 |
CHEMBL4435332 | C=CCO/N=C1/[C@H](C)[C@H]2OC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)[C@@H](OCC#Cc2cncc(C#N)c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@H]1C |
CHEMBL4435333 | CCCCCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O |
CHEMBL4435334 | CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)CN5CCN(CC(C)=O)CC5)CC4)cc3)oc2c1 |
CHEMBL4435335 | O=C1NC2(CCCc3ccccc32)C(=O)N1S(=O)(=O)c1ccc(F)cc1 |
CHEMBL4435336 | CC(=O)Nc1cnc2[nH]c(=O)n([C@H]3CC[C@@H](C(C)(C)C)CC3)c(=O)c2c1 |
CHEMBL4435337 | COC(=O)NCCc1c(C(=O)c2ccc(Cl)cc2)[nH]c2ccccc12 |
CHEMBL4435338 | COc1ccc(/C=C2\S/C(=N\c3c(C)cccc3C)N(C)C2=O)cc1 |
CHEMBL22384 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C(F)(F)F)CC[C@H]12)c1ccc(O)cc1 |
CHEMBL22385 | CCCc1cc(O)c(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL3310188 | COc1cc(C(N)=O)ccc1-c1ccccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F |
CHEMBL3310189 | CC(=O)Nc1ccc(-c2ccc3c(c2)CCCC3)oc1=O |
CHEMBL22399 | COc1ccc2c(c1)c(CC(=O)N[C@@H](CCCCN)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 |
CHEMBL22400 | CC(=O)c1cc(C(C)C)c(OC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1 |
CHEMBL22403 | Nc1nc(N)c(-c2cccc(Cl)c2)c(CCOCCCOc2ccccc2)n1 |
CHEMBL22691 | CCCCNC(=O)CCC1(c2ccc3ncc(C(=O)OCC)c(O)c3c2)CCC(=O)NC1=O |
CHEMBL22769 | COc1ccc(Nc2cc(C(F)(F)F)nc(/N=C(\N)Nc3ccccc3)n2)cc1CN1CCN(C)CC1 |
CHEMBL1075636 | O=S(=O)(Nc1ccncc1Nc1ccccc1Cl)C(F)(F)F |
CHEMBL22449 | CN(CC1CCc2nc(N)nc(O)c2C1)c1ccc(C(=O)O)cc1 |
CHEMBL22540 | CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br |
CHEMBL4435212 | Cc1ccc([C@H]2C(C(=O)O)=CC[C@@H](c3ccccc3)N2S(=O)(=O)c2ccc(C)cc2)cc1 |
CHEMBL4435213 | COCCN1CCN(C(CN2CCC(NC3CCCC3)CC2)c2ccccc2)CC1 |
CHEMBL4435214 | Cc1cc(C)c(Oc2nc(N)nc(Nc3ccc(CN4CCOCC4)cc3)n2)c(C)c1 |
CHEMBL4435215 | CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccnnc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 |
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