chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL1163229 | COC1(c2cc(F)cc(OCCCN3CCc4c(c5cc(S(C)(=O)=O)ccc5n4C(=O)c4ccccc4)C3)c2)CCOCC1.Cl |
CHEMBL8645 | O=C1[C@@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)CCN1Cc1cc2cc[nH]cc-2n1 |
CHEMBL8646 | CCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 |
CHEMBL4559927 | Cc1ccc2oc(=O)c3ncn(CC(C)C)c3c2c1 |
CHEMBL4559928 | C=Cc1ccc(CCN)cc1 |
CHEMBL4559929 | c1cncc(-c2cc(N3CCn4ccnc4C3)nc(-c3ccncc3)n2)c1 |
CHEMBL466 | CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1 |
CHEMBL8647 | CN(C)C(=O)C1CCCN(CCC(=O)c2ccc(O)c(O)c2[N+](=O)[O-])C1 |
CHEMBL8648 | O=C(NCCCCn1ccnc1)c1ccc(Cl)s1 |
CHEMBL8860 | CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)OC)Cc2cc3c(cc2S1(=O)=O)OCCO3 |
CHEMBL8861 | O=C1[C@@H](NS(=O)(=O)c2cc3ccnc(Cl)c3s2)CCN1CCNc1ccncc1 |
CHEMBL8863 | O=C(NCCCn1ccnc1)c1ccc(Cl)nc1 |
CHEMBL8864 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)NCc3ccccc3)C2SC1 |
CHEMBL8604 | CCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1Cl |
CHEMBL8605 | O=C[C@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2S(=O)(=O)N1 |
CHEMBL8699 | COCC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3 |
CHEMBL4559947 | Nc1nnc(COc2cccc3ccccc23)o1 |
CHEMBL8700 | CC(=O)N(CC(=O)O)c1ccc(O)cc1 |
CHEMBL8624 | COc1cc2c[n+](C)c3c(c2cc1OC)Cc1cc2c(cc1-3)OCO2.[Cl-] |
CHEMBL8625 | O=c1c2c(O)cccc2n2nc(CNCCO)c3ccc(NCCNCCO)c1c32 |
CHEMBL8626 | CN1CCCC(c2cccc(O)c2)C1 |
CHEMBL8627 | C[S+]([O-])c1ccc(Oc2cnc(O)nc2)cc1 |
CHEMBL8717 | Cc1nccn1CCCNC(=O)c1cc2ccccc2n1C |
CHEMBL8741 | CCCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 |
CHEMBL8742 | N=C(N)NCCCNCc1c[nH]c2ccccc12 |
CHEMBL8743 | NCCNCc1ccc2ccccc2c1 |
CHEMBL8744 | CC1=C/C(=C\c2ccccc2)C(=O)C(C)(O)C12CC2 |
CHEMBL8745 | CCCC[C@@H](C[C@@H](CCc1ccc(CCc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8954 | CC(C)Oc1cccc(-n2c(NNC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 |
CHEMBL8956 | C=C=C(Cc1ccccc1)CN(C)C |
CHEMBL8957 | O=C(NCCCCn1ccnc1)c1ccc(Cl)nc1 |
CHEMBL8958 | CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Br)oc23)CC1 |
CHEMBL8701 | COc1ccc(N(CC(=O)O)C(C)=O)cc1 |
CHEMBL1163245 | N=C1C2=C(NCCC2=O)c2nccc3c2c1nc1ccccc13 |
CHEMBL8421 | Cn1cc(C2=NCC3(CC4CCC(C3)[N+]4(C)C)O2)c2ccccc21.[I-] |
CHEMBL8424 | CN1CC=C(c2c(O)cc(O)c3c(O)cc(-c4ccccc4)nc23)CC1 |
CHEMBL8426 | COc1cc2nc(N3CCN(C(C)=O)CC3)cc(N)c2cc1OC |
CHEMBL8718 | CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL4553169 | CC(C)(C)c1ccc(NC(=O)Nc2cccc3[nH]ccc23)cc1 |
CHEMBL4553170 | CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)[C@@H](C)CC |
CHEMBL4553171 | CCC[C@H]1CN(S(=O)(=O)N(C)CC)C[C@@H]1N |
CHEMBL4553172 | O=c1nc(N2CCN(CC3CCCCC3)CC2)oc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 |
CHEMBL4553173 | CCCCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1 |
CHEMBL4553174 | CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 |
CHEMBL4553175 | CC(=O)c1c(C)[nH]c(-c2csc(-c3ccc(C)cc3C)n2)c1C |
CHEMBL8720 | N=C(N)NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |
CHEMBL8721 | Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.[Br-].[Br-] |
CHEMBL8467 | C=C=CCN(C)C1CCc2ccccc21 |
CHEMBL8468 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNC(CO)CO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL8469 | Cc1nn(-c2ccccc2)c(-c2ccccc2)c1CC(N)=O |
CHEMBL8470 | C=C1CC(C)(CC)OC1=O |
CHEMBL8471 | O=C(O)Cn1c(=O)c2ccccc2c(=O)c2ccccc21 |
CHEMBL8472 | C=C1CC(CC)OC1=O |
CHEMBL8473 | N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl |
CHEMBL9050 | CCCCCN(C)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 |
CHEMBL9052 | CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccncc4)oc23)CC1 |
CHEMBL9053 | CCCCNC(=N)c1ccc(N2CCCN(c3ccc(C(=N)NCCCC)cc3)CC2)cc1 |
CHEMBL8427 | CCCCCC(OC1CCCCO1)c1cccc(OCc2cccc(C(=O)OC)c2)c1 |
CHEMBL8511 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C\c3ccccc3)[C@H]2S(=O)(=O)C1.[Na+] |
CHEMBL1163228 | Cn1c(/C=C/c2cccc[n+]2C)cc2ccccc21.[I-] |
CHEMBL4553565 | COCc1cc2c(-c3cccc(C(N)=S)c3)ccc(O)c2[nH]1 |
CHEMBL4553566 | C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CN(CC)CC)c3cc[nH]c3n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O |
CHEMBL8514 | CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1 |
CHEMBL8515 | CC(CCNC(=O)c1ccc(Cl)s1)n1ccnc1 |
CHEMBL8445 | NCCNCc1nn2c3cccc(O)c3c(=O)c3c(NCCN)ccc1c32 |
CHEMBL8447 | Cc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1 |
CHEMBL8448 | CCOC(=O)/C=C(C)/C(F)=C/C=C(C)/C=C/c1c(C)cc(C)c(Cl)c1C |
CHEMBL8449 | Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.[Br-].[Br-] |
CHEMBL8450 | CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8537 | CCCCCC(=O)c1cccc(OCc2cccc(C(N)=O)c2)c1 |
CHEMBL8559 | CC(NCCc1ccccc1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C |
CHEMBL8560 | CCCCCC(C)CCC(=O)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8561 | N=C(N)N1CCN(Cc2ccc3ccccc3c2)CC1 |
CHEMBL8562 | CC(C)(C)c1cc(/C=C2\CCOC2=O)cc(C(C)(C)C)c1O |
CHEMBL8563 | N#CN1CCC(CNS(=O)(=O)c2ccccc2)C1 |
CHEMBL9056 | O=C(CCN1CCCCC1)c1ccc(O)c(O)c1[N+](=O)[O-] |
CHEMBL9057 | Cc1nccn1CCCNC(=O)c1ccc(Cl)s1 |
CHEMBL9060 | CCCCCCCC/C=C\CCCCCCCCN1CCOCC1 |
CHEMBL9062 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)[C@H](C)N)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL9063 | CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCN(C)C(=O)CN)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL9064 | C=C=CC(C)N(C)Cc1ccccc1 |
CHEMBL8776 | COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)N2CCOCC2)cc1 |
CHEMBL8516 | O=C(NCCCCn1cncn1)c1ccc(Cl)s1 |
CHEMBL8606 | CC(=C/CN1CCOCC1)/C=C/C=C(C)/C=C/C1C(C)CCCC1(C)C |
CHEMBL8607 | CC(=O)N(CC(=O)O)c1ccc([N+](=O)[O-])cc1 |
CHEMBL8608 | O=C(CCCCCCCCCCBr)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8609 | CCCCCCCCCC(O)CC(=O)N[C@H]1CCOC1=O |
CHEMBL8610 | C(#CCN1CCCC1)COC1=NOCC1 |
CHEMBL8538 | COc1ccc(C(=O)NC(C)C(=O)O)cc1 |
CHEMBL8539 | CCCC[C@@H](C[C@@H](CCc1cccc(-c2ccccc2)c1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8540 | CC(C)(C)c1cc(CCc2cccnc2)cc(C(C)(C)C)c1O |
CHEMBL8541 | Cc1nc(N(C)C(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O |
CHEMBL8629 | Cc1ccc(Oc2cncnc2O)cc1 |
CHEMBL3309387 | C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccncc3)c2)n1 |
CHEMBL8564 | O=C1[C@@H](NS(=O)(=O)c2cc3cccnc3s2)CCN1CCNc1ccncc1 |
CHEMBL8649 | O=C(CCCCc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-] |
CHEMBL4553641 | COc1ccc(NC(=O)C2(C)CCCN2)cc1 |
CHEMBL8650 | C=C1CC2(OC1=O)C(C)CCCC2C |
CHEMBL8651 | CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3c(cc2S(=O)(=O)N1CC)OCCO3 |
CHEMBL8652 | CCC(C)(C)c1cc(/C=C/c2cccnc2)cc(C(C)(C)CC)c1O |
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