chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL8056 | CN(CC(=O)O)C(=N)CP(=O)([O-])[O-].[Na+].[Na+] |
CHEMBL8057 | COC(=O)C(C)(C)CCCOc1ccc(C(C)(C)c2ccc(OCCCC(C)(C)C(=O)OC)cc2)cc1 |
CHEMBL3309329 | ONCC12CC3CC(CC(C3)C1)C2 |
CHEMBL8252 | COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C(=O)O)=C[C@]34C)[C@]1(C)CC2 |
CHEMBL8253 | COc1ccc2c(c1)cc1c(S)nncn12 |
CHEMBL8343 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(C)(C)C)[C@H]2SC1.[Na+] |
CHEMBL8344 | Cc1c(S(=O)(=O)N[C@H]2CCN(CCNc3ccncc3)C2=O)sc2cc(Cl)ccc12 |
CHEMBL8273 | O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1 |
CHEMBL8274 | Oc1ccccc1C1OCCc2ccccc21 |
CHEMBL4553167 | Cc1nc2ccc(NC(=O)C3=NNC(=O)CC3)cc2s1 |
CHEMBL4553168 | CN(C)CC/C=C/C(=O)Nc1ccc(N2CC[C@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)cc1.O=C(O)C(F)(F)F |
CHEMBL8275 | Nc1ncnc2c1ncn2C1CC(O)C(O)C1O |
CHEMBL8277 | CCCCn1c(C)c(C(=O)NCCC(=O)O)s/c1=N\C(=O)c1ccc(C(=N)N)cc1 |
CHEMBL8362 | COc1ccc2[nH]c3c(O)nncc3c2c1 |
CHEMBL1766475 | O[C@H]1[C@H](NCc2cn(C3CSCCCSC3)nn2)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |
CHEMBL8396 | CC(N)(/C=C/CC(N)C(=O)O)C(=O)O |
CHEMBL8397 | CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1C(=O)Nc1ccccc1)OCO3 |
CHEMBL3309307 | O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccncc3-c3ccc(Cl)cc3)CC2)cc1 |
CHEMBL8058 | COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(C2CCCCC2)c1 |
CHEMBL8059 | CC(C)(C)NCC(O)COc1ccc(NC(=O)c2cccs2)cc1 |
CHEMBL8144 | COc1ccc2[nH]c3c(cnn4cnnc34)c2c1 |
CHEMBL8145 | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
CHEMBL1163209 | CCOC(=O)/C=C\n1nnnc1SC |
CHEMBL3309330 | C=CCOC(=O)c1cccnc1NC12CC3CC(CC(C3)C1)C2 |
CHEMBL8346 | O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)N1COCc1ccccc1 |
CHEMBL8347 | COc1ccc(Cl)cc1[C@@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21 |
CHEMBL8077 | CNC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2 |
CHEMBL8078 | CC(C)(CCCCOc1cccc(OCCCCC(C)(C)C(=O)O)c1)C(=O)O |
CHEMBL8363 | CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cc4cc[nH]cc-4n3)C2=O)cc1 |
CHEMBL8365 | NC1=NC(C2CC2)Cc2ccsc21 |
CHEMBL8368 | O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccon3)s2)CCN1Cc1cc2[nH]cccc-2n1 |
CHEMBL8101 | O=C([O-])CCC/C=C\C[C@@H]1C2CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1.[Na+] |
CHEMBL3309306 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1 |
CHEMBL8400 | Oc1ncc(Oc2cccc(C(F)(F)F)c2)cn1 |
CHEMBL4553595 | CCC(N)(CC)CNS(=O)(=O)N(C)C1CCCCC1 |
CHEMBL8486 | CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
CHEMBL8487 | Oc1ncc(Oc2ccc(F)cc2)cn1 |
CHEMBL1163225 | O=C(C[n+]1ccccc1)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1.[Cl-] |
CHEMBL8146 | CC(C)(CCCOc1ccc(OCCCC(C)(C)C(=O)O)c(C(F)(F)F)c1)C(=O)O |
CHEMBL8148 | CCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OCC(O)CNC(C)(C)C |
CHEMBL8234 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O |
CHEMBL8079 | CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(CN)c1)C(c1ccccc1)c1ccccc1 |
CHEMBL8080 | O=C(O)C1C2CCC(O2)C1C(=O)O |
CHEMBL8081 | Oc1ncncc1Oc1ccccc1 |
CHEMBL8168 | COc1cccc(N(C)c2ccc(NC(C)=O)cc2)c1 |
CHEMBL8169 | CCCC(=O)Nc1ccc(Cc2cccc3c2CCO3)cc1 |
CHEMBL8170 | CC(C)c1ccc(C(Sc2ccccc2)c2ccccc2)c(O)c(=O)c1 |
CHEMBL8102 | O=C(/C=C/c1ccc(F)cc1)c1ccc(O)cc1 |
CHEMBL8103 | COc1ccc(C(NC(=O)c2ccccc2)c2ccc(C(C)C)cc(=O)c2O)cc1 |
CHEMBL8104 | CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3 |
CHEMBL8105 | NC1=NC(C2CC2)Cc2sccc21 |
CHEMBL8106 | NC1=NC(c2ccccc2)Cc2ccsc21 |
CHEMBL8107 | CCCC(=O)Nc1ccc(Oc2ccc(OC)cc2)cc1 |
CHEMBL8191 | Oc1cccc(CCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O |
CHEMBL8488 | Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O |
CHEMBL8489 | O=C(NCCCCCCn1ccnc1)c1ccc(Cl)s1 |
CHEMBL8490 | CC(C)CCCN(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CCC4(C)C3CCC21C |
CHEMBL8491 | Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O.[Br-].[Br-] |
CHEMBL4553653 | CNC(=O)CN1CCCC(CO)(CCCOC)C1 |
CHEMBL4553654 | Cc1cccc(Cn2nc(C(C)(C)C)cc2-c2nnc(SCC(=O)c3ccccc3)o2)c1 |
CHEMBL4553655 | COc1cc(C(=O)c2cn(-c3ccc(N)cc3)cc2-c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC |
CHEMBL4553656 | COc1ccc(/C=N/NC(=O)c2nc(-c3cc4ccccc4oc3=O)cs2)c(O)c1 |
CHEMBL8576 | CCCCCC(O)c1cccc(OCc2ccc(C(=O)O)cc2)c1 |
CHEMBL8577 | N#CN1CC(CNC(=O)c2ccccc2)C1 |
CHEMBL503007 | COC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O |
CHEMBL8237 | COc1cc(C(C)C)c(OC)cc1CC(C)N |
CHEMBL8238 | CCN(CC)CCNc1ccc2ncn3c4c(OC)cccc4c(=O)c1c23 |
CHEMBL8239 | Oc1ncc(Sc2ccc(Cl)cc2)cn1 |
CHEMBL8325 | COc1ccc2[nH]c3c(NN=C(C)C)nncc3c2c1 |
CHEMBL8326 | C/C(=C/C(N)C(=O)O)CC(N)C(=O)O |
CHEMBL8327 | O=C1OC(=O)C2C3CCC(O3)C12 |
CHEMBL8328 | Oc1ccc(C2COc3cc(O)c(O)cc3C2)cc1 |
CHEMBL3309331 | C=CCNC(=O)c1cccnc1NCC=C |
CHEMBL8171 | COC(=O)c1cc(NC(=O)c2cccs2)ccc1OCC(O)CNC(C)(C)C |
CHEMBL8172 | O=C1Nc2cc(C(F)(F)F)ccc2C1(F)c1ccccc1 |
CHEMBL8254 | CCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 |
CHEMBL8255 | COc1cccc2c1c(=O)c1c(NCCN(C)C)ccc3c(CNCCN(C)C)nn2c31 |
CHEMBL3311503 | COc1cc(/C=C/C(=O)OCC=C(C)C)ccc1O |
CHEMBL1237049 | Cc1ccc(OC(=O)[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccsc2)cc1 |
CHEMBL8193 | COc1cccc(Cn2cnc3c(N(C)C)ncnc32)c1 |
CHEMBL8194 | COC1=C/C(=C\C(=O)C(=O)O)OC(O)=C1 |
CHEMBL8195 | CC(C)(CO)CCCCOc1ccc(OCCCCC(C)(C)CO)cc1 |
CHEMBL8278 | CCCC(=O)Nc1ccccc1Oc1cccc(OC)c1 |
CHEMBL8279 | Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc([N+](=O)[O-])ccc21 |
CHEMBL8552 | NCCCNCc1c[nH]c2ccccc12 |
CHEMBL8553 | COc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1 |
CHEMBL8554 | O=C(O)CNC(=O)c1ccccc1Cl |
CHEMBL8557 | O=C1[C@@H](NS(=O)(=O)c2nc3cc(Cl)ccc3[nH]2)CCN1Cc1cc2cc[nH]cc-2n1 |
CHEMBL8558 | NCCNc1ccc2c(CNCCCO)nn3c4cccc(O)c4c(=O)c1c23 |
CHEMBL8767 | CC(C)OC(=O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OC(C)C |
CHEMBL8768 | CCCCC(OC1CCCCO1)c1cccc(OCc2ccccc2C(=O)OC)c1 |
CHEMBL8769 | CC(=O)Nc1ccc(/C=C/c2ccc(C#N)cc2)cc1 |
CHEMBL8770 | O=C(O)C1CSC(c2ccccc2O)=N1 |
CHEMBL462 | O=C(O)CNC(=O)c1ccc(Cl)cc1 |
CHEMBL1163227 | CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccccn4)CC[C@]23C)C(=O)O1 |
CHEMBL8601 | CCN(CC)CCNc1ccc2ncn3c4ccc(C)cc4c(=O)c1c23 |
CHEMBL8602 | CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(O)c4c(=O)c1c23 |
CHEMBL8603 | CCOc1ccnc(N2CCN(c3cc(N)c4cc(OC)c(OC)cc4n3)CC2)n1 |
CHEMBL8535 | CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCC2CC2)Cc2cc3c(cc2S1(=O)=O)OCCO3 |
CHEMBL8536 | COc1ccccc1N1CCN(CCCC2=CCCc3cccc(OC)c32)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.