chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL14510 | CCc1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1 |
CHEMBL14597 | CCN1CCCC1CNC(=O)c1cc(NS(=O)(=O)NC)ccc1OC |
CHEMBL14598 | COc1ccc(C(=O)/C(=N/O)SCCCN(C)C)cc1.O=C(O)C(=O)O |
CHEMBL14599 | C=CCCCCCCCC1CCC(CCCCC=C)N1 |
CHEMBL13899 | CC(C)=CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 |
CHEMBL13902 | COC(Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O)OC |
CHEMBL13994 | c1ccc(-c2nnc3c4ccccc4c(N4CCCCC4)nn23)cc1 |
CHEMBL14296 | O=C(Nc1ccncc1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14298 | COc1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1C |
CHEMBL14299 | CCNC(=O)/C(C(=O)OCC)=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C |
CHEMBL14574 | C=CCOc1ccc2c(c1)CCc1ccccc1/C(CC)=C\2c1ccccc1 |
CHEMBL14575 | C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CCN43)[C@@H]1CCC2=O |
CHEMBL14576 | O=C(CCCC1CC1)c1ccc2c(c1)CCO2 |
CHEMBL14314 | CCN1CCCC1CNC(=O)c1cc(NS(=O)(=O)NC)c(C)cc1OC |
CHEMBL14315 | Nc1noc(C2CN3CCC2CC3)n1 |
CHEMBL14600 | O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSc1nn[nH]n1 |
CHEMBL14601 | COc1oc(=O)c2cc(NC(=O)C(c3ccccc3)c3ccccc3)ccc2c1Cl |
CHEMBL14338 | c1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1 |
CHEMBL14339 | Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3cc(F)cc(F)c3)n2)cc1 |
CHEMBL14340 | Cc1cc(C)c(NN=C2CCC(C)n3c2ncc(C(=O)O)c3=O)c(C)c1 |
CHEMBL13995 | CCNCc1c(Cl)cccc1Cl.Cl |
CHEMBL13996 | CNC(=O)C1=CC(C)(C)Oc2ccc(C#N)cc21 |
CHEMBL13998 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(C#N)cc1c2C |
CHEMBL14091 | CC(C)CCN(C)CC(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C |
CHEMBL14092 | c1ccc(-c2ccccc2)cc1 |
CHEMBL14093 | CCOC(=O)C1(CCCCCc2ccc(Cl)cc2)CO1 |
CHEMBL14383 | Fc1ccccc1-c1[nH]ccc2c3ccccc3nc1-2 |
CHEMBL14384 | CC1CCC(=NNc2ccccc2)c2ncc(C(=O)NO)c(=O)n21 |
CHEMBL14385 | C#CCc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C |
CHEMBL14386 | O=C(Nc1cccnc1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14387 | N#Cc1nccc2c1ncn2CCOc1ccc(Cc2ccccc2)cc1 |
CHEMBL14316 | Cc1ccc(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1C |
CHEMBL14317 | CCN(CC)c1nc(NCCNC(=O)c2cc(O)c(O)c(O)c2)c2ccccc2n1.CS(=O)(=O)O |
CHEMBL14318 | COc1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1 |
CHEMBL14400 | COc1oc(=O)c2cc(NC(=O)C(Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)ccc2c1Cl |
CHEMBL4543262 | CC(CO)NC(=O)CCC1CCCCC1 |
CHEMBL4543263 | COc1ccc2[nH]cc(C3=CCN(Cc4ccco4)CC3)c2c1 |
CHEMBL4543264 | CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2CCc1c[nH]c2ccccc12 |
CHEMBL4543265 | Cc1ccc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)c(F)c1 |
CHEMBL14341 | O=C([O-])C1(CCCCCc2ccc(Cl)cc2)CO1.[Na+] |
CHEMBL14342 | O=c1cc(-c2ccccc2)oc(O)c1SCc1ccc2c(c1)OCCO2 |
CHEMBL14343 | OC1COC(O)C(O)C1O |
CHEMBL14423 | COc1oc(=O)c2cc(NC(=O)OCc3ccccc3)ccc2c1Cl |
CHEMBL14424 | Nc1nsc(-c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2)n1 |
CHEMBL14094 | CC(C)CC(C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |
CHEMBL14095 | CC(C)NCC(O)COc1ccccc1/C=C\CO |
CHEMBL546 | C=CCOc1ccccc1OCC(O)CNC(C)C |
CHEMBL14189 | c1ccc(-c2ncc[nH]2)cc1 |
CHEMBL14190 | Cc1cccc(C)c1NN=C1CCC(C)n2c1ncc(C(=O)O)c2=O |
CHEMBL14191 | COc1cc(OC)c(-c2nnc3c4ccccc4c(N4CCCC4)nn23)cc1OC |
CHEMBL14192 | c1ccc(Cn2ccnc2)cc1 |
CHEMBL14470 | COc1ccc(NC(C)=O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14471 | Nc1ccc(Cn2cnc3ncnc-3c2O)cc1 |
CHEMBL14472 | CCC(c1ccc(O)c([N+](=O)[O-])c1)C(CC)c1ccc(O)c([N+](=O)[O-])c1 |
CHEMBL14473 | CCC(c1ccc(O)c(CO)c1)C(CC)c1ccc(O)c(CO)c1 |
CHEMBL14474 | c1ccc2ncccc2c1 |
CHEMBL4543288 | CC(=O)c1c(C)cccc1NC(=O)CN1CCCC1=O |
CHEMBL4543289 | COc1ccccc1NCc1ccc(CNc2ccccc2OC)o1 |
CHEMBL14475 | CCOc1ccc2c(c1)[nH]c1c(C)nccc12 |
CHEMBL14401 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cncc(-c3ccc(F)cc3)c1)CC2 |
CHEMBL14402 | CC(C)(C)c1[nH]ccc2c3ccccc3nc1-2 |
CHEMBL14403 | CCCC(=O)NCCc1c(-c2ccccc2)[nH]c2ccc(OC)cc12 |
CHEMBL14404 | Cc1nsc(-c2nccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)n1 |
CHEMBL14490 | OC(c1ccccc1)(c1ccccc1)c1noc(C2CN3CCC2CC3)n1 |
CHEMBL14425 | Cc1nccc2c1[nH]c1cc(OCCC3(C)OCC(C)(C)CO3)ccc12 |
CHEMBL14427 | Cc1sc2c(c1C(C)C)C(N1CCN(C)CC1)=Nc1cc(F)ccc1N2 |
CHEMBL14512 | CC(C)(C)c1cc(C(=O)CCCC2CC2)cc2c1SCC2(C)C |
CHEMBL14513 | O=C(NCCCCNCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O |
CHEMBL4543311 | Cn1nc(N2CCCC2)c(=O)n(C)c1=O |
CHEMBL4543312 | Cc1cc2c(cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl)OCC(=O)N2 |
CHEMBL14193 | O=Cc1ccc(O)cc1 |
CHEMBL14194 | CCOC(=O)C1(CCCc2cc(Cl)ccc2OC)CO1 |
CHEMBL14538 | Nc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14539 | COc1ccccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14540 | Oc1cc(-c2cccs2)nc2cc3c(cc12)OCO3 |
CHEMBL14541 | COc1ccc(NC(=O)c2c(O)c3cccnc3n(-c3ccccc3)c2=O)cn1 |
CHEMBL14553 | CCC(=O)c1ccc2c(c1)sc(=O)n2C(=O)CC |
CHEMBL14554 | Cc1cc([C@@H]2C[C@H](CF)CN2C)on1 |
CHEMBL14555 | FC(F)(F)c1cccc(N2CCN(C3CCN(c4ccc(-c5ncns5)nn4)CC3)CC2)c1 |
CHEMBL14556 | CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(C)c1 |
CHEMBL14557 | O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1 |
CHEMBL14558 | CCC(=Cc1ccccc1OCC(O)CNC(C)C)CO |
CHEMBL14491 | C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@@H](C)N1C |
CHEMBL14492 | CC1CCn2c(ncc(C(=O)O)c2=O)/C1=N/Nc1ccccc1 |
CHEMBL14493 | NCCn1cnc2ncnc-2c1O |
CHEMBL14494 | CC(=O)c1cc(C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14578 | O=c1cc(-c2ccc3c(c2)OCCO3)oc(O)c1SCc1ccccc1 |
CHEMBL14765 | CCCc1c(OCCCOc2cccc(NC(=O)C(=O)OCC)c2C#N)ccc(C(C)=O)c1O |
CHEMBL14766 | CN1CCN(C2=Nc3cc(F)ccc3Nc3sc4c(c32)CCCC4)CC1 |
CHEMBL14854 | CNc1nsc(-c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2)n1 |
CHEMBL14855 | O=C(O)c1cccc(CSc2c(O)cc(-c3ccccc3)oc2=O)c1 |
CHEMBL3309988 | Nc1nc2c3ccc(F)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 |
CHEMBL14699 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCOCC1 |
CHEMBL14785 | CC(C)CCn1c(Cn2c(=O)n(C(=O)NCc3ccccc3)c3ccccc32)nc2ccccc21 |
CHEMBL3310021 | COc1ccc(/C=C/C(=N\NC(=O)c2ccc(OC)cc2)c2ccc(Br)cc2)cc1 |
CHEMBL3310022 | COc1ccc(/C=C/C(=N\NC(=O)c2ccco2)c2ccc(Br)cc2)cc1 |
CHEMBL14532 | COC(=O)c1c(CS(=O)(=O)CCO)nc2ccccc2[n+]1[O-] |
CHEMBL4543320 | CC(C)(C)C(=O)N1CCc2cnccc21 |
CHEMBL4543321 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(C)C |
CHEMBL4543322 | COc1ccc(-c2c(C)[nH]c3c(C4=CCOCC4)c(-c4ccccc4)nn3c2=O)cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.