chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL8653 | C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-] |
CHEMBL8865 | CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL8867 | NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 |
CHEMBL8868 | CCCC[C@@H](C[C@@H](CCc1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8702 | O=C(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO |
CHEMBL8703 | O=C[C@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1 |
CHEMBL8704 | CCCCCC(O)c1cccc(OCc2ccccn2)c1 |
CHEMBL8630 | COc1cccc2c1c(=O)c1c(NCCN)ccc3c(CNCCN)nn2c31 |
CHEMBL8631 | CC(C)(C)c1cc(/C=C/c2ccc[n+]([O-])c2)cc(C(C)(C)C)c1O |
CHEMBL8632 | COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)cc(N)c2cc1OC |
CHEMBL8633 | Cn1nnnc1C(/C=C/C(O)CC(O)CC(=O)[O-])=C1c2ccc(F)cc2-c2cc(F)ccc21.[Na+] |
CHEMBL8381 | O=C(O)CN1C(=O)c2cccc3cccc1c23 |
CHEMBL8382 | O=C1[C@@H](NS(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cc[nH]cc-2n1 |
CHEMBL8384 | CCCCCC(C)(O)c1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL8959 | COc1ccc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 |
CHEMBL8960 | CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1C=O)OCO3 |
CHEMBL8962 | COC1=CC(=O)c2c(c(-c3nc(C)cs3)cn2C)C1=O |
CHEMBL8963 | CCCN1CCC(COC(c2ccccc2)c2ccccc2)CC1 |
CHEMBL8964 | O=C([O-])[C@H]1C(CCO)O[C@@H]2CC(=O)N21.[Na+] |
CHEMBL8706 | C#CCN(C)CCCOc1ccc(Cl)cc1Cl |
CHEMBL8429 | CCCCCNC(=O)c1cccc2n[nH]c(O)c12 |
CHEMBL8722 | C[C@]12CC[C@]3(C1)C(CC2=O)C[C@@H](O)C1[C@]3(C)CCC[C@@]1(C)C(=O)O |
CHEMBL8723 | CCc1c(CCOC)nn(-c2ccccc2)c1-c1ccccc1 |
CHEMBL8724 | C/N=C(/S)c1c(C)nn(-c2ccccc2)c1-c1ccccc1 |
CHEMBL8726 | N#CN1CC(OCC2CCCCC2)C1 |
CHEMBL8727 | CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1C(=O)CN)OCO3 |
CHEMBL8729 | Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O.[Br-].[Br-] |
CHEMBL8385 | CCOC(=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 |
CHEMBL8386 | Cc1nc2c(s1)CN=C(c1ccccc1Cl)c1cc(Cl)ccc1-2 |
CHEMBL8474 | CCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1 |
CHEMBL8475 | CCN1CCCC1CNC(=O)c1c(OC)ccc(I)c1O |
CHEMBL8476 | O=C(CCCc1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-] |
CHEMBL8771 | Nc1ncnc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |
CHEMBL8772 | CCCCCC(O)c1cccc(OCc2cccc(CC(=O)O)c2)c1 |
CHEMBL8774 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)Nc3ccccc3)C2SC1 |
CHEMBL8775 | CC(=O)N(CC(=O)O)c1cccc2ccccc12 |
CHEMBL8432 | O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO |
CHEMBL8517 | N#CN1Cc2cc3ccccc3nc2C1 |
CHEMBL8518 | CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-] |
CHEMBL8519 | Cc1cn(C2CC(O)C(CNC(=O)COc3ccc(OCc4ccccc4)cc3)O2)c(=O)[nH]c1=O |
CHEMBL344157 | CCN(CC)c1ccc(N2CCN(CC(=O)[C@H]3[C@H](C)CC4C5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@@]43C)CC2)nc1N(CC)CC |
CHEMBL8730 | N=C(N)NCCC[C@@H](NCc1c[nH]c2ccccc12)C(N)=O |
CHEMBL8451 | CCCC[C@@H](C[C@@H](CCc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8452 | CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(CCNc3ccncc3)C2=O)cc1 |
CHEMBL56 | CCCN(CCC)C1CCc2cccc(O)c2C1 |
CHEMBL465 | CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
CHEMBL8477 | C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C |
CHEMBL8479 | CCCC/C=C\c1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL8480 | N#CN1CCCC1CNC(=O)c1ccccc1 |
CHEMBL8565 | CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O |
CHEMBL8566 | CC(C)(C)c1cc(/C=C/c2ccccc2)cc(C(C)(C)C)c1O |
CHEMBL8501 | Cc1c(C(=O)NCCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1Cc1ccccc1 |
CHEMBL8586 | COc1ccc2[nH]c3c(NN)nncc3c2c1 |
CHEMBL8587 | CCCCCCn1c(N)nc2c(O)nc(N)nc21 |
CHEMBL8589 | COc1ccc2c(c1)CCC=C2CCCN1CCNCC1 |
CHEMBL8590 | C=C1CC(C)OC1=O |
CHEMBL8591 | N#CN1CCCC1CNS(=O)(=O)c1ccccc1 |
CHEMBL8522 | CCCCCC(O)c1cccc(OCc2cccc(C=O)c2)c1 |
CHEMBL8612 | O=c1[nH]n(Cc2ccccc2)c2ccccc12 |
CHEMBL8613 | CCOc1ccc2[nH]c3c(S)nncc3c2c1 |
CHEMBL8614 | CCCCCCCCc1cc(OC)c(CC(C)N)cc1OC |
CHEMBL8453 | COc1ccc2c(c1)CCC=C2CCCN1CCN(c2ccccc2)CC1 |
CHEMBL8542 | O=C1c2ccccc2N(COCc2ccccc2)S(=O)(=O)N1Cc1ccccc1 |
CHEMBL8543 | COC(=O)c1ccc(O)c(C2OCCc3ccccc32)c1 |
CHEMBL8546 | COc1ccc(CC(=O)NC(C)C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C)cc1 |
CHEMBL8568 | CCN(CC)c1cc(N)c2cc(OC)c(OC)cc2n1 |
CHEMBL8569 | CCCc1cc(OC)c(CC(C)N)cc1OC |
CHEMBL8570 | COc1cc2c[n+](C)c3c(c2cc1OC)Cc1c-3ccc(O)c1OC.[Cl-] |
CHEMBL8655 | CS(=O)(=O)Nc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1 |
CHEMBL8656 | O=c1cc(-c2ccccc2Cl)oc2c(-c3cncnc3)c(O)cc(O)c12 |
CHEMBL8593 | COc1cccc2c1C(CCCN1CCN(c3ccccc3)CC1)=CCC2 |
CHEMBL8746 | O=C([O-])CC(O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2n2nnnc12.[Na+] |
CHEMBL8747 | CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1 |
CHEMBL8615 | c1ccc2c(C3=NCC4(CN5CCC4CC5)O3)c[nH]c2c1 |
CHEMBL8616 | CCNCc1nn2c3cccc(O)c3c(=O)c3c(NCCN(C)C)ccc1c32 |
CHEMBL8617 | COc1cccc2c1C(CCCN1CCN(c3ccccn3)CC1)=CCC2 |
CHEMBL4553154 | COC(=O)c1cn(C[C@@H](C)Oc2ccc(Br)cc2OC)nn1 |
CHEMBL8708 | NC1(C(=O)O)CCc2ccccc2C1 |
CHEMBL8547 | N#CN1CC(OCc2ccccc2)C1 |
CHEMBL8634 | CCCC[C@@H](C[C@@H](CCc1ccc(CCC)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O |
CHEMBL8635 | CC(C)(C)c1cc(/C=C/c2ccc(Cl)c(Cl)c2)cc(C(C)(C)C)c1O |
CHEMBL8636 | Cc1ccc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1 |
CHEMBL8637 | C=CCC1Oc2ccc(CO)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3 |
CHEMBL8657 | CCCCCCCC/C=C\CCCCCCCCn1ccnc1 |
CHEMBL8659 | CCCCCCCC/C=C\CCCCCCCC(=O)O |
CHEMBL8387 | NNc1[nH]ncc2c3cc(O)ccc3nc1-2 |
CHEMBL8389 | COc1cc(OC)c(OC)cc1CC(C)N |
CHEMBL8751 | 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](CCN2CCN(C)CC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C |
CHEMBL8752 | O=C1CCCc2cc(O)c(O)c([N+](=O)[O-])c21 |
CHEMBL8412 | O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1 |
CHEMBL8413 | CN1C2CCC1CC1(CN=C(c3cn(C)c4ccccc34)O1)C2 |
CHEMBL8414 | Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1 |
CHEMBL4553545 | O=S(=O)(Nc1ccc2cc[nH]c2c1)c1ccc(Cl)cc1 |
CHEMBL4553546 | CCCc1c(-c2nc(-c3ccc(C(O)CN4CCCCC4CC(=O)O)cc3)no2)noc1-c1ccccc1 |
CHEMBL8709 | CC(=O)Nc1ccc(/C=C/c2ccc(Cl)cc2)cc1 |
CHEMBL8710 | CC(=O)Nc1ccc(/C=C/c2ccc(F)cc2)cc1 |
CHEMBL8711 | CCC[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CCC)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CCC)C(=O)O[C@@H](C)C(=O)N1C |
CHEMBL8712 | C=C=C(CN)c1ccccc1 |
CHEMBL1163246 | CC(=O)N[C@@H]1[C@@H](NCCCCN)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO |
CHEMBL8433 | O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccncc3)s2)CCN1Cc1cc2[nH]cccc-2n1 |
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