chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL16706 | COc1ccccc1C(=O)NC[C@]1(c2ccccc2)CC[C@@H](NC(=O)C=C(C)C)CC1 |
CHEMBL16709 | CC(C)C(N)C(=O)N1CCCC1 |
CHEMBL16814 | CC(C)(C)c1cc(-c2nnc(NC#N)o2)cc(C(C)(C)C)c1O |
CHEMBL16815 | CC(=O)NCC1CN(c2cccc(C)c2)C(=O)O1 |
CHEMBL16816 | CC(C)CC(c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16817 | CCOC(=O)C(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1 |
CHEMBL16901 | C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 |
CHEMBL16924 | O=[N+]([O-])c1ccc(CS(=O)(=O)OCCCl)cc1 |
CHEMBL16925 | CC(c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1)N(O)C(N)=O |
CHEMBL16926 | CN1CCC(S(=O)(=O)c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)CC1 |
CHEMBL16687 | Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12 |
CHEMBL16688 | N#CCC(CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1 |
CHEMBL16773 | CC(C)C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1c(O)c2c(oc1=O)CCCCCC2 |
CHEMBL16774 | O=c1n(-c2cccc(F)c2)nc2c(NC3CCCC3)nc3ccccc3n12 |
CHEMBL16775 | COc1ccc(-c2cc(=O)c3c(OC)cccc3o2)cc1 |
CHEMBL16710 | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)C2(CCCC2)CCNC1=O |
CHEMBL16433 | O=c1oc(Cl)ccc1Cc1ccccc1 |
CHEMBL16434 | CC(C)(C)c1cc(/C=C2\SC(N=C(N)N)=NC2=O)cc(C(C)(C)C)c1O |
CHEMBL16435 | COC(=O)c1ccccc1 |
CHEMBL16436 | CN(C)c1cccc(-c2csc(NC(=O)C(=O)O)n2)c1.NCCO |
CHEMBL3309604 | O=C1CN(/N=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)N1CCCCN1CCN(C[C@@H](O)c2ccccc2)CC1 |
CHEMBL16902 | O=C(O)CCCCCCCNC(=O)c1ccc(Cl)cc1O |
CHEMBL16903 | O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(C(F)(F)F)cc1 |
CHEMBL16904 | COc1cc2cc(/C=C/C(=O)c3ccc(C)cc3)c(Cl)nc2cc1OC |
CHEMBL16987 | CCC(C)NCC(O)c1ccc2c(c1)CCCC2.Cl |
CHEMBL3309551 | C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)n1 |
CHEMBL17013 | CC(C)Cc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 |
CHEMBL17014 | OCCN1CCN(C2=Nc3ccccc3CC=C2c2ccc(O)cc2)CC1 |
CHEMBL17015 | COc1ccc(C(O)CNCCNC(=O)C(C)C)cc1 |
CHEMBL17016 | COc1ccccc1C(CN(C)C)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 |
CHEMBL16932 | C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1 |
CHEMBL16776 | COc1cccc(C(CN(C)C)c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2)=NC3)c1 |
CHEMBL16506 | CC1(C)Oc2ccc(C#N)cc2C(NC(=O)c2ccc(C#N)cc2)[C@@H]1O |
CHEMBL16507 | O=C(O)CCCCCCCNC(=O)C/C=C/c1ccccc1 |
CHEMBL16508 | Nc1nc2c(cnn2CCO)c2nc(-c3ccco3)nn12 |
CHEMBL16509 | Nc1nc2c(cnn2-c2ccccc2)c2nc(-c3ccco3)nn12 |
CHEMBL16438 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C |
CHEMBL16439 | CCCC1=C(C(=O)OCc2ccc(C(=O)O)cc2)C(c2cccc(C)c2)NC(=O)N1 |
CHEMBL16526 | Cc1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1 |
CHEMBL16527 | O=[N+]([O-])c1ccccc1S(=O)(=O)NCCNCC(O)c1ccccc1 |
CHEMBL16988 | N#CCCN1N=C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)OCC1=O |
CHEMBL16990 | CS(=O)(=O)OCCBr |
CHEMBL16993 | COC(=O)/C=C/c1cccc(O)c1O |
CHEMBL16994 | CN(CCc1ccccn1)C(=O)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 |
CHEMBL17101 | Cc1nc(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)s1 |
CHEMBL17103 | O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(CC4CCCCC4)c(=O)n(CC4CCCCC4)c3[nH]2)cc1 |
CHEMBL17104 | CC(C)(C)c1cc(-c2nsc(N=C(N)N)n2)cc(C(C)(C)C)c1O |
CHEMBL16510 | Cn1c(=O)c2nn(-c3ccccc3)c(=O)n2c2ccccc21 |
CHEMBL16589 | O=C(O)c1cccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)c1 |
CHEMBL16590 | CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(=O)N(C)C(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1 |
CHEMBL16591 | CC(=O)N(CCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(C)C(=O)O |
CHEMBL16592 | O=C(NCc1ccccc1)OCCCc1c[nH]cn1 |
CHEMBL16593 | O=C(NC1CCCCC1)OCCCc1c[nH]cn1 |
CHEMBL16594 | NCCO.O=C(O)C(=O)Nc1nc(-c2cccnc2)cs1 |
CHEMBL159586 | CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)CC3C[C@H](C)OC3=O)O2)O1 |
CHEMBL16529 | O=c1n(-c2ccccc2)nc2c(NCCc3ccccc3)nc3ccccc3n12 |
CHEMBL16530 | N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)sc1=O |
CHEMBL16618 | Fc1ccc(C2=CCc3ccccc3N=C2N2CCN(C3CCCCC3)CC2)cc1.O=C(O)/C=C/C(=O)O |
CHEMBL3309655 | Cc1cccc(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)c1O |
CHEMBL17141 | CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)NCCN)cc4)cc3)[nH]c2n(CC)c1=O |
CHEMBL17142 | NCCc1ncn(Cc2ccccc2)c1Cc1ccccc1 |
CHEMBL17143 | CC(CC(=O)O)NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O |
CHEMBL17145 | Clc1ccc2c(c1)N=C(N1CCNCC1)C(c1ccccc1)=CC2.O=C(O)/C=C/C(=O)O |
CHEMBL16839 | N#CCCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O |
CHEMBL4543404 | Cc1nccn1CCNC(=O)C(C)(C)C |
CHEMBL4543405 | O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1nc(-c2ccccn2)cs1 |
CHEMBL16840 | CC(C)C(=O)NCCNCC(O)c1ccc(Cl)cc1Cl |
CHEMBL16841 | CC(=O)c1ccc(OCC(=O)NCCNCC(O)c2ccccc2)cc1 |
CHEMBL16842 | Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C(/C(=O)O)C(C)C)c12 |
CHEMBL16843 | CC[S+]([O-])c1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 |
CHEMBL16597 | COc1ccc(-c2noc(N)c2-c2cc(OC)c(OC)c(OC)c2)cc1O |
CHEMBL16689 | CS(=O)(=O)c1ccc(-c2sc(-c3cccs3)nc2-c2ccc(F)cc2)cc1 |
CHEMBL16690 | CC(C)CN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C |
CHEMBL16691 | CC(=O)NCC1CN(c2ccc(C(C)=O)c(F)c2)C(=O)O1 |
CHEMBL16692 | OCCn1ncc2c1nc(NCc1ccccc1)n1nc(-c3ccco3)nc21 |
CHEMBL16620 | C1=C(c2ccccc2)C(N2CCN(Cc3ccccc3)CC2)=Nc2ccccc2C1 |
CHEMBL16621 | CC(=O)NCC1CN(c2c(F)cc(C(C)=O)cc2F)C(=O)O1 |
CHEMBL16622 | O=CN(O)CC(Cc1ccccc1)C(=O)NCC(=O)O |
CHEMBL3309656 | COc1ccc(C2C3=C(COC3=O)Nc3c2c2cccnc2c2ncccc32)c(O)c1 |
CHEMBL16818 | CCCCOP(=O)(OCCCC)On1c(=O)[nH]c2ccccc2c1=O |
CHEMBL16819 | CCSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)o1 |
CHEMBL16820 | Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 |
CHEMBL16821 | CCOC(=O)C(=O)Nc1nc(-c2cc(OC)cc(OC)c2)cs1 |
CHEMBL16822 | COc1ccc(C2=CCc3ccccc3N=C2N2CCN(C)CC2)cc1.O=C(O)/C=C/C(=O)O |
CHEMBL1783560 | CCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1 |
CHEMBL16927 | CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4N(C=O)C4CCCCC4)C3CC[C@@H]12 |
CHEMBL16928 | CC1C(=O)N(CCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1 |
CHEMBL16929 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2n(CCC)c1=O |
CHEMBL16693 | O=C(CCl)NCCCl |
CHEMBL16694 | CCC(c1ccccc1)c1c(O)oc2ccccc2c1=O |
CHEMBL16777 | O=c1c2c(oc(O)c1C(c1cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2 |
CHEMBL16778 | CN(C)CC(c1ccccc1)c1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 |
CHEMBL16779 | O=C(O)CNC(=O)C(CC(=O)NO)Cc1ccccc1 |
CHEMBL16711 | O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1 |
CHEMBL16712 | O=C(O)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1 |
CHEMBL16713 | COCc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2COCCO)c1 |
CHEMBL16715 | O=c1n(-c2ccc(Cl)cc2)nc2c(NC3CCCCC3)nc3ccccc3n12 |
CHEMBL16906 | CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(F)cc3)CC21C |
CHEMBL16907 | OCC1CCC(n2cnc3c(I)ncnc32)O1 |
CHEMBL16908 | O=C(O)/C=C/c1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1 |
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