chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4285886 | COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2cc(F)cc(Br)c2)nn1 |
CHEMBL4285887 | C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC(=O)[C@@H]4[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
CHEMBL4285971 | Cc1ccc2c(c1)C(Cl)=C(CN1CCN(C)CC1)CS2 |
CHEMBL4285972 | CN1CCN(C2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)CC1 |
CHEMBL4285973 | CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C=O)c1O |
CHEMBL4285974 | CCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C1CC1)C3=O |
CHEMBL4286045 | N#Cc1cnc(NCc2ccccc2Cl)nc1NC[C@@]12C[C@H]3C[C@@H](C1)[C@H](N)[C@H](C3)C2 |
CHEMBL4286046 | O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cnccn1 |
CHEMBL4286047 | CC(C)[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O |
CHEMBL4286048 | O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)Oc1ccc(-c2ccc(C(=O)C(Cl)Cl)cc2)cc1[N+](=O)[O-].[Br-] |
CHEMBL4286049 | Cc1ccc2c(c1)C(=O)C(=O)N2CCCOC(=O)c1cn(C2CC2)c2cc(N3CCN(CCCN4C(=O)C(=O)c5cc(C)ccc54)CC3)c(F)cc2c1=O |
CHEMBL4286050 | COc1ccc(CCNC(=O)NC(=O)c2cccc(Br)c2)cc1 |
CHEMBL4286131 | O=C(Nc1ccncc1)c1ccc(COc2ccccc2Cl)cc1 |
CHEMBL4286132 | Cc1cc(-n2ccnc2)cnc1-c1ccc(-c2nnn[nH]2)cc1 |
CHEMBL4286133 | Cc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1Cl |
CHEMBL4286134 | CN1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CCC1=O |
CHEMBL4286218 | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 |
CHEMBL4286219 | C=CC(=O)N1CC[C@@H]2OCCN(c3ncnc4[nH]ccc34)[C@@H]2C1 |
CHEMBL4286220 | C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C |
CHEMBL4286221 | Clc1ccc(-c2nc3ccc(C4CCCC4)cn3c2CN2CCOCC2)cc1 |
CHEMBL4286222 | Cc1c(C(=O)NCCNc2ccnc3cc(Cl)ccc23)[n+]([O-])c2ccccc2[n+]1[O-] |
CHEMBL4286310 | Cc1cc(CN2CCC3(CC2)OCCc2sccc23)c(C)n1-c1cccnc1 |
CHEMBL4286311 | C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 |
CHEMBL4286312 | N#CC1=C(N)Oc2cc3c(cc2C1c1cc(F)c(F)c(F)c1)CCN3 |
CHEMBL4286313 | Clc1cccc(N2CCN(CCOc3ccc4ccccc4c3)CC2)c1 |
CHEMBL4286314 | O=C(O)c1ccnc(-c2cn(C3CCNC3)cn2)c1 |
CHEMBL4286315 | N#C/C=C/c1cc(F)c(Nc2nc(NCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(F)c1 |
CHEMBL4286316 | CC1=C(Br)C(C)=[N+]2C1C(CC1(C)CCc3c(C)c(O)c(C)c(C)c3O1)c1c(C)c(Br)c(C)n1[B-]2(F)F |
CHEMBL4286318 | C=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C |
CHEMBL4286403 | O=c1[nH]c(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)nc2ccccc12 |
CHEMBL4286404 | O=C(NCc1ccc(Cl)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 |
CHEMBL4286405 | CC1Cc2ccccc2-c2cc(=O)c(C(=O)O)cn21 |
CHEMBL4286406 | CCc1cc2c(cc1OC)CC(CC)n1cc(C(=O)O)c(=O)cc1-2 |
CHEMBL4286407 | Cc1ccc(C(=O)/C=C/c2ccc(OCCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)cc2)c(O)c1 |
CHEMBL4286408 | O=C(NCCc1ccccc1)C(=O)Nc1ccc(Cl)cc1 |
CHEMBL4286409 | O=C(NCc1ccc(O)cc1)C(=O)Nc1ccc(Cl)cc1 |
CHEMBL4286492 | CCCCSc1ccc2nc(NC(=O)CCOC)sc2c1 |
CHEMBL4286493 | CCCCCCCCCCCCc1cn(Cc2ccccc2)n[n+]1Cc1ccc(C(C)(C)C)cc1.[Br-] |
CHEMBL4286494 | CCS(=O)(=O)NCC1CCc2ccc3ccc(OC)cc3c21 |
CHEMBL4286495 | CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ccccn5)CC4)c3)cc12 |
CHEMBL4286496 | CC(C)[C@H](NC(=O)/C=N/O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O |
CHEMBL4286497 | CC(C)CCCCC(C)CCO[C@@H]1[C@@H](CN)O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@H]1OCCC(C)CCCCC(C)C |
CHEMBL4286498 | Cc1cn(CCCCCCCCOc2ccc3c(C)cc(=O)oc3c2)cn1 |
CHEMBL4286499 | Cl.O=C(OCc1ccccc1)c1nc2c(OC3CCNCC3)cccc2o1 |
CHEMBL4286500 | C[C@]12C[C@@]34C=C(c5ccc(C=O)cc5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 |
CHEMBL4286501 | Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)C(N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)CSC2 |
CHEMBL4286581 | COc1ccc(C(=O)/C=C/c2ccccc2OC(=O)c2ccccc2OC(C)=O)cc1 |
CHEMBL4286582 | CC(C)=CCC1=C(OCc2cn(C3CCNCC3)nn2)C(=O)c2ccccc2C1=O |
CHEMBL4286583 | COc1ccc(-c2cc(C(=O)/C=C/c3ccccc3)nc3cc(-c4ccccc4)nn23)cc1OC |
CHEMBL4286584 | CC1(C)CC=C(c2cc(C(C)(C)N3CCN(C(=O)[O-])CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.[Na+] |
CHEMBL4286664 | C=CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1 |
CHEMBL4286665 | O=C(O)c1ccnc(-c2cn(C3CCc4ccc(F)cc43)cn2)c1 |
CHEMBL4286666 | N#Cc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3nc(C(F)(F)F)cs3)n2)c1 |
CHEMBL4286746 | O=C1NC(=S)S/C1=C\c1nc2ccccc2n1Cc1ccccc1F |
CHEMBL4286747 | Clc1ccc(COc2cncc(-c3cnc(N4CCNCC4)nc3)c2)c(Cl)c1 |
CHEMBL4286748 | C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1nnco1 |
CHEMBL4286749 | CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N(C(F)F)S(C)(=O)=O)cn23)CC1 |
CHEMBL4286830 | CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CC |
CHEMBL4286831 | CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(CC)s3)N2C1=O |
CHEMBL4286832 | CCOc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O |
CHEMBL4286904 | O=C(c1ccccc1Cl)c1sccc1-c1cccc2ccccc12 |
CHEMBL4286905 | O=C1c2cccc(F)c2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 |
CHEMBL4286906 | O=C1CCc2cc(C(O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 |
CHEMBL4286994 | CCCCNc1nc(N)nc2c1CN(S(C)(=O)=O)CC2 |
CHEMBL4286995 | Oc1ccc(-c2ccc(-c3ccc(OCCN4CCCC4)cc3)[se]2)cc1 |
CHEMBL4286996 | COc1cc(OC)c(C(=O)COC(=O)c2oc3ccccc3c2C)c(OC)c1 |
CHEMBL4286997 | Fc1ccc([C@H]2C[C@H](Nc3nc(NC4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)cc1 |
CHEMBL4286998 | c1ccc(-c2nc3sc(-c4ccccc4)cn3n2)cc1 |
CHEMBL4287076 | COc1ccc(-c2ccc3c(c2)C(=O)C(=O)N3Cc2cccc(OC)c2)cc1 |
CHEMBL4287077 | CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1c1cn(C(=O)OC(C)(C)C)c2ccccc12 |
CHEMBL4287078 | CCC(C)CNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1 |
CHEMBL4287079 | COc1ccc(NC(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1 |
CHEMBL4287080 | O=c1ccc2ccc(OCCCCCCCCn3cnc4ccccc43)cc2o1 |
CHEMBL4287081 | CCNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(N)=O)cnc12 |
CHEMBL4287167 | CC(C)CC1C2=C(Oc3c(C(=O)Cc4ccccc4)c(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O |
CHEMBL4287169 | COc1ccc(CCNC(=O)C(=O)Nc2cccnc2F)cc1 |
CHEMBL4287170 | CCCCCCCCCCCC(=O)Nc1ccc2c(c1)nc(N)n2CCCc1ccccc1.Cl |
CHEMBL4287171 | O=C1/C(=C/c2cn(Cc3ccc(OCc4ccc(OC(F)(F)F)cc4)cc3)c3ccccc23)CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34 |
CHEMBL4287172 | CC1=C(I)C(C)=[N+]2C1C(c1cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c1)c1c(C)c(I)c(C)n1[B-]2(F)F |
CHEMBL4287247 | N#Cc1ccc(C(=O)Nc2ccc3[nH]c(CN4CCCCC4)nc3c2)cc1 |
CHEMBL4287248 | O=C(O)c1ccc(N2CC3(CCN(Cc4cc(Cl)c(-c5ccc(F)cc5F)c(C5CC5)c4)CC3)OC2=O)cc1 |
CHEMBL4287249 | O=C(c1ccccc1Cl)c1cccnc1-c1cccc(Cl)c1 |
CHEMBL4287250 | COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCN(C)C(=O)[C@H]3C)c3cc(Cl)ccc32)c(OC)c1 |
CHEMBL4287251 | O=[N+]([O-])c1cc(NC2CCCN(CCc3ccccc3)C2)ccc1CO |
CHEMBL4287252 | O=C(O)c1ccc(C(F)(F)F)s1 |
CHEMBL4287253 | O=C(Nc1cc(O)cc(Cc2ccccc2)c1)C1CC1 |
CHEMBL4287332 | CCc1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1 |
CHEMBL4287333 | CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)NC1C2CC3CC(C2)CC1C3 |
CHEMBL4287334 | Clc1cccc(Cl)c1Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1 |
CHEMBL4287335 | O=C(C[n+]1ccccc1)C12CC3CC(CC(C3)C1)C2.[Br-] |
CHEMBL4287336 | CC(C)(C)NC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 |
CHEMBL4287412 | CCc1cccc(-c2nn3c(c2-c2ccnc(Cl)c2)C(C)C(C)(C)C3)n1 |
CHEMBL4287413 | NC(=O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O |
CHEMBL4287414 | COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1cccc2ccccc12 |
CHEMBL4287415 | C=C1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@@](C)(C(=O)NCCNC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)CC[C@]4(C)CC[C@]23C)C(C)(C)C1=O |
CHEMBL4287416 | COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCc4ccc(F)cc4)n3)c(Cl)cn2)CC1 |
CHEMBL4287417 | O=C(Nc1ccccc1)Nc1ncccc1OCc1cccc(F)c1 |
CHEMBL4287501 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c3ccccc3oc2c1 |
CHEMBL4287502 | COC(=O)[C@@]1(C)C(=O)/C(=C/c2ccc(C(=O)O)cc2)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C |
CHEMBL4287503 | COCc1cc(=O)c(O)c([C@@H](CC(N)=O)c2cc3ccccc3n(CC(C)C)c2=O)o1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.