chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL11436 | Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCc2cccnc2)c1 |
CHEMBL11985 | CC12CC3(C)CC(C)(C1)CC(NC(=O)N(CCCl)N=O)(C2)C3 |
CHEMBL11986 | Cc1noc(C2=CCCNC2)n1 |
CHEMBL11988 | CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)NC(=O)NC3CCCCC3)ccc2O1 |
CHEMBL11989 | CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CN(C(C)=O)C1.[I-] |
CHEMBL11717 | O=c1cnn(-c2cc(Cl)c(S(=O)(=O)N3CCOCC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11911 | CCOCCn1c(COc2ccc(/C=C/C(=O)c3ccc(C(=O)O)cc3O)cc2)nc2ccccc21 |
CHEMBL1163397 | COc1cc(/C=C/C(O)/C=C(O)/C=C/c2ccc(OC(=O)CCC(=O)O[C@@H]3CC[C@]4(C)[C@H]5CC[C@H]6[C@@](C)(CC[C@H]7C(C)(C)[C@H](OC)CC[C@]67C)CC5=CC[C@H]4C3(C)C)c(OC)c2)ccc1O |
CHEMBL11912 | O=C(O)C1Cc2ccccc2CN1 |
CHEMBL11913 | CC(C)Oc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O |
CHEMBL11914 | N#Cc1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O |
CHEMBL11915 | COc1c(Cl)c(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)c1Cl |
CHEMBL11671 | COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC |
CHEMBL11672 | CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 |
CHEMBL11673 | C=CCN(C)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl |
CHEMBL1163383 | Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1 |
CHEMBL11674 | C[N+](C)(C)CCCCC/C=C(\NC(=O)C1CC1(Cl)Cl)C(=O)O |
CHEMBL11762 | Cc1cn(COCCO)c(=O)[nH]c1=O |
CHEMBL11961 | CC1(C)CC1C(=O)N/C(=C\CCCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)C(=O)O |
CHEMBL11962 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccsc2)COC1.[Br-] |
CHEMBL11695 | CCc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1S(=O)(=O)/N=C(\S)NC |
CHEMBL11696 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccccc2)CSC1.[Br-] |
CHEMBL11697 | COc1ccc2c(c1OC)C[N+]1([O-])CCc3cc4c(cc3C1C2)OCO4 |
CHEMBL11718 | O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1 |
CHEMBL11719 | Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1S(=O)(=O)N1CCOCC1 |
CHEMBL11721 | O=S(=O)(Cc1ccccc1)c1nc(O)n[nH]1 |
CHEMBL11722 | N[C@@H](CCO)C(=O)O |
CHEMBL11723 | CCC(O)[C@H](N)C(=O)O |
CHEMBL1191492 | Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1 |
CHEMBL11649 | CC1(C)CC1C(=O)N/C(=C\CCS(C)(=O)=O)C(=O)O |
CHEMBL1163382 | CC1CC=NN1c1ccncc1S(N)(=O)=O |
CHEMBL11763 | CC1(C)CC1C(=O)N/C(=C\CCCCC#N)C(=O)O |
CHEMBL11764 | CC1(C)CC1C(=O)N/C(=C\CCc1ccccc1)C(=O)O |
CHEMBL11765 | O=C(O)COc1cccc2c1CCC(Cn1cc(C(c3ccccc3)c3ccccc3)cn1)C2 |
CHEMBL11766 | O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCc1ccccc1 |
CHEMBL11767 | CC(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)S(=O)(=O)C(F)(F)F |
CHEMBL11698 | COC(=O)Nc1nc2cc(C(=O)N3CCOCC3)ccc2[nH]1 |
CHEMBL11699 | O=c1cnn(-c2ccc(S(=O)(=O)N3CCCC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL11784 | CCCN(CCC)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl |
CHEMBL11785 | O=C(O)c1cc(Cl)c(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 |
CHEMBL11786 | N#Cc1ccc(O)c(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1 |
CHEMBL11806 | COc1ccc(C(C)C(CS)C(=O)NC(Cc2ccc(O)cc2)C(=O)O)cc1OC |
CHEMBL11807 | CC(=O)ON(/C=C\C(=O)c1ccc(F)cc1)Cc1ccccc1 |
CHEMBL11808 | O=c1cnn(-c2cccc(Cl)c2)c(=O)[nH]1 |
CHEMBL11809 | C/C=C(\NC(=O)CC1CCC1)C(=O)O |
CHEMBL11810 | C/C=C(\NC(=O)C(C)(C)C)C(=O)O |
CHEMBL11811 | C/C(=C\c1ccc(Cc2cccnc2)cc1)C(=O)[O-].[Na+] |
CHEMBL11740 | CCCN(CCC)CCc1cc(Cl)ccc1OCCCc1ccccc1.O=C(O)C(=O)O |
CHEMBL11741 | Nc1ccn(C2OC(CO)C(Br)C2O)c(=O)n1 |
CHEMBL11742 | O=C1NC(=O)C(CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 |
CHEMBL11743 | C[N+]1(CCCl)CCc2ccc([N+](=O)[O-])cc2C1.[Cl-] |
CHEMBL11744 | CC1(C)CC1C(=O)N/C(=C\CCCCCNCCP(=O)(O)O)C(=O)O |
CHEMBL11848 | COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2)OCO4 |
CHEMBL11849 | O=c1cnn(-c2ccc(S(=O)(=O)N3CCC(O)CC3)c(Cl)c2)c(=O)[nH]1 |
CHEMBL4560039 | CCn1cc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)n2cncc2c1=O |
CHEMBL4560040 | c1coc(CNCc2cc(CNCc3ccco3)cc(-c3cc(CNCc4ccco4)cc(Cn4cc(COCCOCCOCCOCc5cn(Cc6cc(CNCc7ccco7)cc(-c7cc(CNCc8ccco8)cc(CNCc8ccco8)c7)c6)nn5)nn4)c3)c2)c1 |
CHEMBL4560041 | CCc1cccc(C)c1NC(=O)CSc1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12 |
CHEMBL11850 | Cc1cc(C)cc(-n2ncc(=O)[nH]c2=O)c1 |
CHEMBL11852 | O=Cc1cnc2ccccc2c1 |
CHEMBL11853 | CC(C)CC(=O)N/C(=C\CCC(=O)O)C(=O)O |
CHEMBL11854 | CCCOC(=O)C1C2C(=O)CC(c3ccc(OCC)cc32)C1C(=O)OCC[Si](C)(C)C |
CHEMBL11787 | O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2c(ccc3ccccc23)O1 |
CHEMBL11788 | C/C=C(\NC(=O)CC1CCCC1)C(=O)O |
CHEMBL11875 | Nc1ccc(S(=O)(=O)Nc2nc3ccccc3o2)cc1 |
CHEMBL11876 | CC1(C)CC1C(=O)N/C(=C\C1CC1)C(=O)O |
CHEMBL11877 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccccc4-c4ccccc4)CC3)CC2)cc1 |
CHEMBL11897 | CCOC(CN(CC(OCC)OCC)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl)OCC |
CHEMBL11898 | CCOC(=O)c1cnc2nc(NS(=O)(=O)c3ccc(Cl)cc3)nn2c1O |
CHEMBL11899 | O=C(/C=C/c1ccc(OCc2ccc3ccccc3n2)cc1)c1cc(-c2nn[nH]n2)ccc1O |
CHEMBL508 | CNC(C)Cc1ccccc1 |
CHEMBL11827 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)c(OC)cc1OC |
CHEMBL11828 | CC(C)Oc1ccccc1N1CCN(CC(O)CC(=O)CN2CCCCC2=O)CC1 |
CHEMBL11830 | CC1(C)CC1C(=O)N/C(=C\CCC(=O)O)C(=O)O |
CHEMBL11831 | C/C=C(\NC(=O)C1(C)CCCCC1)C(=O)O |
CHEMBL11855 | CC(CO)[C@H](N)C(=O)O |
CHEMBL12010 | CCC1CC(=O)N(OS(C)(=O)=O)C1=O |
CHEMBL12011 | CN1CCCCC1=O |
CHEMBL12012 | CCCCCCCCCCCCCCCCCCNC(=O)OCC(C)(C)COC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-] |
CHEMBL12013 | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2 |
CHEMBL12014 | Cc1nccc2c1[nH]c1ccccc12 |
CHEMBL12015 | CCCCC[C@]1(C)/C=C\C2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)O1 |
CHEMBL11878 | C/C=C(\NC(=O)[C@@H]1[C@@H](C)[C@H]1C)C(=O)O |
CHEMBL11879 | c1ccc(C(CCc2nc(CCN3CCCC3)c[nH]2)c2ccccc2)cc1 |
CHEMBL11880 | COc1cccc2c1C[C@H]1CCN(Cc3ccccc3)[C@@H]1C2 |
CHEMBL11963 | CCCN(CCC)C1Cc2cccc3c2N(CC3)C1 |
CHEMBL11965 | O=C1NC(=O)C(CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 |
CHEMBL11900 | CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4OC)CC3)nc2s1 |
CHEMBL4559975 | Cc1cn2c(/C=C/c3nc4cc(Cl)ccc4o3)c(C)nc2s1 |
CHEMBL4559976 | N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)C2CCCCC2)s1)C(=O)O |
CHEMBL11990 | Cc1noc(C2=CCC(C)NC2)n1 |
CHEMBL11991 | C=Cc1[nH]ccc2c3ccccc3nc1-2 |
CHEMBL11993 | COC(=O)Nc1nc2cc(C(=O)Nc3nccs3)ccc2[nH]1 |
CHEMBL11994 | C/C=C(\NC(=O)CC(C)(C)C)C(=O)O |
CHEMBL11995 | O=C1NC(=O)C(CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1 |
CHEMBL11834 | Cc1cccc(S(=O)(=O)C2(CC#Cc3ccccc3)SC(=O)NC2=O)c1 |
CHEMBL11835 | Cc1ccc2nc(NS(=O)(=O)c3ccc(N)cc3)oc2c1 |
CHEMBL11836 | Cc1ccc(S(=O)(=O)Nc2nc3nc(C)cc(C)n3n2)cc1 |
CHEMBL11837 | CC1(C)CC1C(=O)N/C(=C\CCCCCCCN)C(=O)O |
CHEMBL12016 | O=C1NC(=O)C(CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(=O)(=O)c2ccccn2)S1 |
CHEMBL11675 | CCCN(CCC)CCc1cc(Cl)ccc1OCc1ccccc1.O=C(O)C(=O)O |
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