chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL613 | O=C(O)c1cnccn1 |
CHEMBL19797 | c1ccc(CCCCCCCNCCc2ccccc2)cc1 |
CHEMBL19539 | Oc1ccc2[nH]c3c(c2c1)CCCCCC3 |
CHEMBL19540 | Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](O)[C@@H]2C/C=C\CCCC(=O)O)cc1 |
CHEMBL19541 | CC(Cc1ccc2ccccc2c1)NCCCc1ccccc1 |
CHEMBL19542 | C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H](CCSC)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL19543 | Clc1nc(-c2cccs2)c2ncn(Cc3ccccc3)c2n1 |
CHEMBL19628 | c1ccc(CCCCNCc2ccccc2)cc1 |
CHEMBL19459 | CCOC(=O)Cc1nc(-c2ccc(OC)cc2)oc1-c1ccco1 |
CHEMBL19561 | C[C@H]1COc2c(N3CC(C)(N)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23 |
CHEMBL19562 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)c1cccc2ccccc12 |
CHEMBL3310707 | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)C(F)(F)C(=O)NCC(=O)OCc1ccccc1)[C@@H](C)OCc1ccccc1 |
CHEMBL19482 | BrCCN(CCBr)c1ccccc1 |
CHEMBL19484 | COc1cccc(N(C)C(=O)c2cc3cc(OC)ccc3n2C)c1 |
CHEMBL19485 | N=C(Nc1ccc2ccc3cccnc3c2n1)c1ccccc1 |
CHEMBL19586 | CC(C)c1ccc(C(c2ccc([N+](C)(C)C)cc2)c2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1.[I-] |
CHEMBL19888 | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(C)cc1 |
CHEMBL19889 | CSc1ccc(C(=O)c2c(SC)cc3n2CCC3C(=O)O)cc1 |
CHEMBL4434868 | Cc1ccc(Sc2cc(Cl)cn3c([N+](=O)[O-])c(CS(=O)(=O)c4ccccc4)nc23)cc1 |
CHEMBL4434869 | COc1cc(/C=N/OC/C=C/C=C(\C)CCC(O)c2cccs2)cc(OC)c1OC |
CHEMBL4434870 | CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl |
CHEMBL4434871 | C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1 |
CHEMBL4434872 | O=C1CC2CCC(C1)N2CCc1ccc([N+](=O)[O-])cc1 |
CHEMBL4434873 | CC/C=C\C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccc(F)cc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C |
CHEMBL4434874 | FC(F)(F)c1cc(Nc2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2n1 |
CHEMBL4434875 | COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@@H]3CCN(c4ccc(OC)c(OC)c4)C3)cc2OC)cc1OC |
CHEMBL4434876 | Fc1ccc(C2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1 |
CHEMBL4434877 | CCOC(=O)c1ccccc1OS(=O)(=O)[N-]C(=O)Nc1nc(Br)cc(OC)n1.[Na+] |
CHEMBL4434878 | CN1CCN(C(=O)c2cccc(Nc3nnc(-c4cc(C#N)cs4)o3)c2)CC1 |
CHEMBL4434879 | C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)NCc4ccc(OC)cc4)cc3)ncc2F)c1 |
CHEMBL4434880 | Cc1ccccc1NCc1ccc(CNc2ccccc2C)nc1 |
CHEMBL4434881 | Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccncc2)c1C |
CHEMBL4434882 | Oc1c(C(NCc2ccccc2)c2ccncc2)ccc2cccnc12 |
CHEMBL4434883 | C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
CHEMBL4434884 | Cl.NCc1cc(=O)c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2o1 |
CHEMBL4434885 | CCc1ccc2nc(N3CCC(NCC4(C)COC4)CC3)c(-c3nc(C)no3)cc2c1 |
CHEMBL19890 | Nc1nc(O)c2ncn(CCSCP(=O)(O)O)c2n1 |
CHEMBL19891 | COC(=O)[C@H](c1ccc(O)cc1)[C@H]1CCCCN1C |
CHEMBL19630 | C=C(OCC)c1nc(Cl)nc2c1ncn2Cc1ccccc1 |
CHEMBL19631 | Cc1c2ccnc(NCCCN)c2cc2c1[nH]c1ccc(OCc3ccccc3)cc12 |
CHEMBL19632 | COP(=O)(CC1OC(C)(C)C(C)(C)O1)OC |
CHEMBL19633 | COc1ccc(Cc2cnc(N)nc2N)cc1OC |
CHEMBL19563 | CC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C |
CHEMBL19564 | CC(=O)Nc1ccc(-c2cn3nc(S(N)(=O)=O)sc3n2)cc1 |
CHEMBL19651 | CN(C)c1ccc(C(=O)Nc2ccccc2)cc1 |
CHEMBL19653 | COc1ccc2c(c1)[C@H](N1CCN(C(=O)C3CC3)CC1)CC2 |
CHEMBL19654 | CC(C)COc1cccc(N2CCN(C)CC2)n1 |
CHEMBL19587 | COc1ccc2[nH]c(C(=O)N(C)c3ccccc3)cc2c1 |
CHEMBL19588 | N[C@@H](CO)Cc1c[nH]cn1 |
CHEMBL19589 | O=C(c1ccccc1)C1CCN(CCc2ccccc2)CC1 |
CHEMBL19291 | CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C |
CHEMBL19292 | CC(C)(CCCOc1ccc(Cc2ccccc2)cc1)C(=O)O |
CHEMBL19293 | Nc1ncc(Cc2ccc(Br)cc2)c(N)n1 |
CHEMBL20047 | COc1ccc(NS(=O)(=O)c2ccc(N)cc2)c2[nH]cc(Cl)c12 |
CHEMBL20048 | O=C(NC1c2ccccc2Oc2ccccc21)OCc1ccccc1 |
CHEMBL19341 | COc1ccc2c(Cc3ccc(CN4CCCC4)c(OC)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1 |
CHEMBL19342 | Oc1nc2ccc(C#CCN3CCC(O)(Cc4ccc(F)cc4)CC3)cc2s1 |
CHEMBL19343 | CN(C(=O)c1cc2cc(O)ccc2n1C)c1cccc(C(F)(F)F)c1 |
CHEMBL19344 | Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 |
CHEMBL19655 | CCC(=O)c1c(O)cc(O)c(C(=O)CC)c1O |
CHEMBL19657 | Cn1c2c(c3cc(O)ccc31)CCCCC2 |
CHEMBL19363 | NC[C@H](O)c1ccccc1 |
CHEMBL19364 | CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCN1 |
CHEMBL19365 | CC(=N)N1CC[C@H](Oc2ccc([C@@H](Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1 |
CHEMBL19294 | O=C(O)C[C@@H]1CN[C@H](C(=O)O)C1 |
CHEMBL19296 | CC(C)N(C)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1 |
CHEMBL19297 | CCOC(=O)COc1ccc(C(c2ccc(C(C)C)cc(=O)c2O)c2ccc(C(C)C)cc(=O)c2O)cc1 |
CHEMBL19387 | c1ccc(CCCCn2nnc(-c3ccc(OCCCCc4nnn[nH]4)cc3)n2)cc1 |
CHEMBL19388 | O=C(O)CC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-] |
CHEMBL19704 | O=C1c2cc(Cl)c(Cl)cc2C(=O)N1CCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 |
CHEMBL19706 | CC(NC(=O)c1ccc(CN(C)C)cc1)c1ccccc1 |
CHEMBL19707 | C=Cc1nc(Cl)c2ncn(Cc3ccccc3)c2n1 |
CHEMBL19708 | O=C(O)CCC/C=C\C[C@@H]1[C@H](O)CC[C@H]1NS(=O)(=O)c1ccc(F)cc1 |
CHEMBL19709 | NC(=O)NC(=O)CBr |
CHEMBL19438 | Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1 |
CHEMBL19439 | N=C(N)SCCc1c[nH]cn1 |
CHEMBL19440 | C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@H](C(=O)O)C(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
CHEMBL19441 | CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2c1OC(C(C)C)N2 |
CHEMBL19442 | COc1ccc2cccc(N3CCN(C(=O)C4CC4)CC3)c2c1 |
CHEMBL19366 | CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(N3C[C@H](N)[C@H]3C)c(F)c21 |
CHEMBL19461 | CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCO4)c(Cl)c2)CC1 |
CHEMBL19462 | Cc1cccc(N(CCCl)CCCl)c1 |
CHEMBL19463 | CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)SC1CCCC1)Cc1ccc(F)cc1 |
CHEMBL19464 | O=C(O)C(=O)CC(=O)c1cccc(Cc2ccccc2)c1 |
CHEMBL19391 | C(#Cc1ncc2ncn(Cc3ccccc3)c2n1)c1ccccc1 |
CHEMBL19392 | O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)NCCCCc2ccccc2)N1 |
CHEMBL19393 | C[C@@H](N)Cc1ccccc1 |
CHEMBL19486 | OCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-] |
CHEMBL19488 | NC[C@H](O)C1CCCCCCC1 |
CHEMBL19489 | O=C(O)[C@@H]1CN[C@H](C(=O)O)C1 |
CHEMBL19490 | Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 |
CHEMBL19710 | CCNC(=O)N1CCN([C@H]2CCc3ccc(OC)cc32)CC1 |
CHEMBL19798 | COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1 |
CHEMBL19799 | CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(C)cc(C)cc1Cl |
CHEMBL19800 | CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C |
CHEMBL19544 | CN(CCCCCc1ccccc1)CCc1ccccc1 |
CHEMBL19545 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C |
CHEMBL19546 | CN1CCCC1CNC[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.O=C(O)C(F)(F)F |
CHEMBL19547 | Clc1nc2c(-c3ccccc3)ncnc2n1Cc1ccccc1 |
CHEMBL19548 | Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.