chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL14391 | COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C |
CHEMBL14406 | CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3nnnn3C)C(Sc3nnnn3C)S(=O)(=O)[C@H]12 |
CHEMBL14408 | CC(C)(O)c1ccccc1CS[C@@H](CCC1(CC(=O)[O-])CC1)c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1.[Na+] |
CHEMBL14409 | CCCN |
CHEMBL14410 | c1coc(C2=NCCN2)c1 |
CHEMBL14411 | CO[C@@]12[C@H](COC(N)=O)C3=C(C(O)=C(C)C(=N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)CCCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C |
CHEMBL14348 | CCCCC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(OC)c1 |
CHEMBL14349 | COc1cccc2c1C(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)CCO2 |
CHEMBL14429 | CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C[C@@H]1C |
CHEMBL14454 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](COc4ccccc4)C3)[C@H](C)[C@H]12 |
CHEMBL14455 | COc1oc(=O)c2cc(NC(=O)Oc3ccccc3)ccc2c1Cl |
CHEMBL14456 | CC(C)CCn1c(Cn2c(=O)n(CCCCCC#N)c3ccccc32)nc2ccccc21 |
CHEMBL14457 | COC(=O)CCC(=O)Nc1ccc2c(Cl)c(OC)oc(=O)c2c1 |
CHEMBL14392 | COc1ccccc1NC(=O)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14476 | CCOC(=O)C1(CCCc2ccccc2Cl)CO1 |
CHEMBL14477 | CCOC(=O)C1(CCCc2ccccc2)CO1 |
CHEMBL14478 | COc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1 |
CHEMBL14479 | CCN1CCCC1CNC(=O)c1cc(NS(C)(=O)=O)c(C)cc1OC |
CHEMBL14495 | CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)CS(=O)(=O)[C@H]12 |
CHEMBL14496 | CS(=O)(=O)CCCn1c(Cn2c(O)nc3ccccc32)nc2ccccc21 |
CHEMBL14497 | CC(C)CCC#CCCc1c[nH]cn1 |
CHEMBL14498 | Clc1ccc2c(NCCCN3CCCCC3)ccnc2c1 |
CHEMBL14499 | COc1ccc2c(c1)C(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)CCO2 |
CHEMBL14500 | Cc1ccc2c(c1)[nH]c1c(C)nccc12 |
CHEMBL14430 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@@H](c4ccc(CN)cc4)C3)[C@H](C)[C@H]12 |
CHEMBL14431 | CCCCN(C)C(=O)CCCCCCCSC(Cc1ccc(O)cc1)c1ccc(O)cc1 |
CHEMBL3309766 | O=C(/C=C(\O)C(=O)N1CCN(C(=O)/C(O)=C\C(=O)c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)CC1)c1cccc(N(Cc2ccccc2)Cc2ccccc2)c1 |
CHEMBL3309768 | O=C(O)c1cn(C2CC2)c2ccc(I)cc2c1=O |
CHEMBL14458 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1Cl)CC2 |
CHEMBL14544 | Oc1cc(-c2ccc(Oc3ccccc3)cc2)nc2cc3c(cc12)OCO3 |
CHEMBL14546 | CCN(CC)CCNc1ccc(NCCN(CC)CC)c2c1C(=O)c1cccnc1C2=O |
CHEMBL14480 | CC(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCCCC#N)c2ccccc21 |
CHEMBL14559 | O=C(CBr)NCCc1c(-c2ccccc2)[nH]c2ccccc12 |
CHEMBL14560 | C=CCOc1ccc2c(c1)Sc1ccccc1C(CC)=C2c1ccccc1 |
CHEMBL14561 | CCN1CCCC1CNC(=O)c1cc(NS(=O)(=O)NC)c(Cl)cc1OC |
CHEMBL14562 | Nc1nc(Cl)nc2c1ncn2C1CCC(CO)O1 |
CHEMBL14586 | CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CCO2 |
CHEMBL14587 | Clc1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1 |
CHEMBL14589 | COc1oc(=O)c2cc(NC(=O)Cc3ccccc3)ccc2c1Cl |
CHEMBL14590 | CCOC(=O)C1(CCCc2ccc(F)cc2)CO1 |
CHEMBL14433 | CC(C)=CCc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C |
CHEMBL14435 | Nc1nc(Nc2cccc(Cl)c2)n[nH]1 |
CHEMBL14436 | N#Cc1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1 |
CHEMBL14437 | Cc1cc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc(C)c1O |
CHEMBL14547 | c1ccc(Cc2ccc(OCCn3cncc4ncnc3-4)cc2)cc1 |
CHEMBL14286 | CCCCCC(O)CC[C@@H]1CCC(=O)N1CCCCCCC(=O)O |
CHEMBL14287 | CCNC(=O)/C(C(=O)O)=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C |
CHEMBL14288 | COc1oc(=O)c2cc(NC(=O)CC(CC(=O)O)c3ccccc3)ccc2c1Cl |
CHEMBL14289 | Cc1nc2n(c(=O)c1C(N)=O)C(C)CCC2=NNc1ccccc1 |
CHEMBL14417 | CC(=O)NCCc1cccc2ccc(OCCCCCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12 |
CHEMBL14563 | Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 |
CHEMBL14304 | O=C(NC1CCN(Cc2ccccc2)CC1)c1c(O)c2cccnc2n(-c2ccccc2)c1=O |
CHEMBL14305 | COC(=O)C1C(c2ccc(/C=C\Br)cc2)CC2CCC1N2C |
CHEMBL14306 | CNc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14307 | COc1ccc(OCC(O)CNC(C)C)c(/C=C/CO)c1 |
CHEMBL14325 | CN1CN(C)c2nc3n(Cc4ccccc4)c(O)cc(=O)n3c2C1=O |
CHEMBL14326 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1S |
CHEMBL14327 | CCCC(C)Oc1c(C(=O)c2ccccc2)c[nH]c2nncc1-2 |
CHEMBL14328 | Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl |
CHEMBL14329 | Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccccc3F)n2)cc1 |
CHEMBL14608 | c1ccc(Cc2ccc(OCCN3CCCC3)cc2)cc1 |
CHEMBL14609 | O=C(CBr)Nc1ccc(Cn2cnc3ncnc-3c2O)cc1 |
CHEMBL14610 | COc1ccc(N)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14611 | Cc1nccc2c1[nH]c1cc(Oc3ncc(C(F)(F)F)cc3Cl)ccc12 |
CHEMBL14612 | CC1(C)Oc2cc([N+](=O)[O-])c(N)c(N3CCCCC3)c2C[C@@H]1O |
CHEMBL3309769 | O=C(O)c1cn(Cc2ccccc2)c2ccc(F)cc2c1=O |
CHEMBL14290 | COc1ccc2nc(-c3cccc(N(C)C)c3)cc(O)c2c1 |
CHEMBL14372 | COCC(CNC(=O)C1CCC1)c1c(-c2ccccc2)n(C)c2ccccc12 |
CHEMBL14373 | COC(=O)c1cccc(CSc2c(O)cc(-c3ccccc3)oc2=O)c1 |
CHEMBL14375 | O=[N+]([O-])c1cccc(-c2[nH]ccc3c4ccccc4nc2-3)c1 |
CHEMBL14376 | COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14308 | O=C1CCC(=O)N1CCCCN1CCc2ccccc2C1 |
CHEMBL14393 | CC(=O)Nc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14394 | COc1cc(C(C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14395 | COc1cc(C(C)=O)cc(OC)c1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL14330 | Cc1ccc2c(c1)[nH]c1c(-c3ccccc3F)nccc12 |
CHEMBL14414 | Cc1nsc(-c2ccc(N3CCN(c4cccc(Cl)c4)CC3)nn2)n1 |
CHEMBL14415 | COc1cc(C(=O)N(C)C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
CHEMBL99603 | CCCCCCCCOCOC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2 |
CHEMBL14613 | COC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2 |
CHEMBL14350 | CC1CCC(=NNc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14351 | CC(=O)c1c(CS(=O)(=O)CCO)nc2ccccc2[n+]1[O-] |
CHEMBL14352 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2 |
CHEMBL14353 | CC1(c2ccccc2)c2cc(C(=O)O)sc2C(=O)c2c1c1ccccc1n2Cc1ccc(O)cc1 |
CHEMBL14354 | COc1oc(=O)c2cc(NC(C)=O)ccc2c1Cl |
CHEMBL14377 | Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl |
CHEMBL14459 | COC(=O)c1c(CS(C)(=O)=O)nc2ccccc2[n+]1[O-] |
CHEMBL14460 | Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 |
CHEMBL14461 | CCOP(=O)(C[C@H](O)[C@H](C)OCc1ccccc1)OCC |
CHEMBL14462 | COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccc(-c3cccnc3)c1C)CC2 |
CHEMBL1163487 | O=C(Nc1ccccc1C(=O)NCCCn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccccc1 |
CHEMBL14481 | CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)N(C)C)cc3)c3ccccc32)nc2ccccc21 |
CHEMBL14482 | COC(=O)c1ccc(CSc2c(O)cc(-c3ccccc3)oc2=O)cc1 |
CHEMBL14483 | CCC(=O)NCCc1c(-c2ccccc2)[nH]c2ccc(OC)cc12 |
CHEMBL14416 | CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2c[nH]cn2)CC1 |
CHEMBL14501 | Cc1nsc(-c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2)n1 |
CHEMBL14502 | c1ccc(Cc2ccc(OCCn3cnc4cncnc43)cc2)cc1 |
CHEMBL14503 | O=S(=O)([O-])O[C@H](CO)[C@@H](O)C[S+]1CCCC1 |
CHEMBL14504 | CC1CCC(=NNc2cccc3ccccc23)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL14516 | CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CN2CCOCC2)c1=O)C(=O)C(F)(F)F |
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