inchi stringlengths 33 163 | smiles stringlengths 15 57 |
|---|---|
InChI=1S/C19H23N3O3/c1-4-25-19(24)22(3)17-11-9-16(10-12-17)21-13-14-5-7-15(8-6-14)18(23)20-2/h5-12,21H,4,13H2,1-3H3,(H,20,23) | CCOC(=O)N(C)c1ccc(NCc2ccc(C(=O)NC)cc2)cc1 |
InChI=1S/C18H19N3O2/c1-3-23-18(22)21(2)17-10-8-16(9-11-17)20-13-15-6-4-14(12-19)5-7-15/h4-11,20H,3,13H2,1-2H3 | CCOC(=O)N(C)c1ccc(NCc2ccc(C#N)cc2)cc1 |
InChI=1S/C18H19N3O2/c1-3-23-18(22)21(2)17-9-7-16(8-10-17)20-13-15-6-4-5-14(11-15)12-19/h4-11,20H,3,13H2,1-2H3 | CCOC(=O)N(C)c1ccc(NCc2cccc(C#N)c2)cc1 |
InChI=1S/C17H24N4O2/c1-6-23-17(22)20(4)15-9-7-14(8-10-15)18-11-16-12(2)19-21(5)13(16)3/h7-10,18H,6,11H2,1-5H3 | CCOC(=O)N(C)c1ccc(NCc2c(C)nn(C)c2C)cc1 |
InChI=1S/C18H22N4O2/c1-5-24-18(23)22(4)16-8-6-15(7-9-16)20-12-14-10-17(11-19)21(3)13(14)2/h6-10,20H,5,12H2,1-4H3 | CCOC(=O)N(C)c1ccc(NCc2cc(C#N)n(C)c2C)cc1 |
InChI=1S/C16H21N3O3/c1-5-21-16(20)19(4)14-8-6-13(7-9-14)17-10-15-11(2)18-22-12(15)3/h6-9,17H,5,10H2,1-4H3 | CCOC(=O)N(C)c1ccc(NCc2c(C)noc2C)cc1 |
InChI=1S/C16H19N3O2/c1-3-21-16(20)19(2)15-9-7-13(8-10-15)18-12-14-6-4-5-11-17-14/h4-11,18H,3,12H2,1-2H3 | CCOC(=O)N(C)c1ccc(NCc2ccccn2)cc1 |
InChI=1S/C16H19N3O2/c1-3-21-16(20)19(2)15-8-6-14(7-9-15)18-12-13-5-4-10-17-11-13/h4-11,18H,3,12H2,1-2H3 | CCOC(=O)N(C)c1ccc(NCc2cccnc2)cc1 |
InChI=1S/C19H23N3O3/c1-4-25-19(24)22(3)18-11-9-16(10-12-18)20-13-15-5-7-17(8-6-15)21-14(2)23/h5-12,20H,4,13H2,1-3H3,(H,21,23) | CCOC(=O)N(C)c1ccc(NCc2ccc(NC(C)=O)cc2)cc1 |
InChI=1S/C15H18N2O3/c1-3-19-15(18)17(2)13-8-6-12(7-9-13)16-11-14-5-4-10-20-14/h4-10,16H,3,11H2,1-2H3 | CCOC(=O)N(C)c1ccc(NCc2ccco2)cc1 |
InChI=1S/C14H22N2O2/c1-5-18-14(17)16(4)13-8-6-12(7-9-13)15-10-11(2)3/h6-9,11,15H,5,10H2,1-4H3 | CCOC(=O)N(C)c1ccc(NCC(C)C)cc1 |
InChI=1S/C16H20N2O3/c1-4-20-16(19)18(3)14-8-6-13(7-9-14)17-11-15-10-5-12(2)21-15/h5-10,17H,4,11H2,1-3H3 | CCOC(=O)N(C)c1ccc(NCc2ccc(C)o2)cc1 |
InChI=1S/C16H19N3O2/c1-3-21-16(20)19(2)15-6-4-14(5-7-15)18-12-13-8-10-17-11-9-13/h4-11,18H,3,12H2,1-2H3 | CCOC(=O)N(C)c1ccc(NCc2ccncc2)cc1 |
InChI=1S/C15H18N2O2S/c1-3-19-15(18)17(2)14-6-4-13(5-7-14)16-10-12-8-9-20-11-12/h4-9,11,16H,3,10H2,1-2H3 | CCOC(=O)N(C)c1ccc(NCc2ccsc2)cc1 |
InChI=1S/C18H22N2O4/c1-4-24-18(22)20(2)15-8-6-14(7-9-15)19-12-13-5-10-17(23-3)16(21)11-13/h5-11,19,21H,4,12H2,1-3H3 | CCOC(=O)N(C)c1ccc(NCc2ccc(OC)c(O)c2)cc1 |
InChI=1S/C19H22N2O4/c1-3-23-19(22)21(2)16-7-5-15(6-8-16)20-13-14-4-9-17-18(12-14)25-11-10-24-17/h4-9,12,20H,3,10-11,13H2,1-2H3 | CCOC(=O)N(C)c1ccc(NCc2ccc3c(c2)OCCO3)cc1 |
InChI=1S/C17H20N2O3/c1-3-22-17(21)19(2)15-9-7-14(8-10-15)18-12-13-5-4-6-16(20)11-13/h4-11,18,20H,3,12H2,1-2H3 | CCOC(=O)N(C)c1ccc(NCc2cccc(O)c2)cc1 |
InChI=1S/C17H22ClN3O/c1-13-14(11-20-21-13)10-19-12-17(5-7-22-8-6-17)15-3-2-4-16(18)9-15/h2-4,9,11,19H,5-8,10,12H2,1H3,(H,20,21) | Cc1n[nH]cc1CNCC1(c2cccc(Cl)c2)CCOCC1 |
InChI=1S/C15H15NO3/c1-15(14(17)18-2)10-11-6-5-9-16(11)12-7-3-4-8-13(12)19-15/h3-9H,10H2,1-2H3 | COC(=O)C1(C)Cc2cccn2-c2ccccc2O1 |
InChI=1S/C19H19NO2/c1-19(22,16-9-3-2-4-10-16)18-12-7-13-20(18)17-11-6-5-8-15(17)14-21/h2-13,21-22H,14H2,1H3 | CC(O)(c1ccccc1)c1cccn1-c1ccccc1CO |
InChI=1S/C15H15NO3/c1-11(17)14-8-5-9-16(14)15-7-4-3-6-13(15)10-19-12(2)18/h3-9H,10H2,1-2H3 | CC(=O)OCc1ccccc1-n1cccc1C(C)=O |
InChI=1S/C14H18N2O4/c1-19-12-6-5-10(9-11(12)13(17)20-2)15-14(18)16-7-3-4-8-16/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18) | COC(=O)c1cc(NC(=O)N2CCCC2)ccc1OC |
InChI=1S/C14H18N2O4/c1-19-10-5-6-12(11(9-10)13(17)20-2)15-14(18)16-7-3-4-8-16/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18) | COC(=O)c1cc(OC)ccc1NC(=O)N1CCCC1 |
InChI=1S/C14H19NO5/c1-14(2,3)20-13(17)15-11-7-6-9(18-4)8-10(11)12(16)19-5/h6-8H,1-5H3,(H,15,17) | COC(=O)c1cc(OC)ccc1NC(=O)OC(C)(C)C |
InChI=1S/C12H16N2O4/c1-14(2)12(16)13-10-6-5-8(17-3)7-9(10)11(15)18-4/h5-7H,1-4H3,(H,13,16) | COC(=O)c1cc(OC)ccc1NC(=O)N(C)C |
InChI=1S/C14H18N2O6/c1-16(8-12(17)21-3)14(19)15-11-6-5-9(20-2)7-10(11)13(18)22-4/h5-7H,8H2,1-4H3,(H,15,19) | COC(=O)CN(C)C(=O)Nc1ccc(OC)cc1C(=O)OC |
InChI=1S/C13H17F2NO2/c1-8(2)16(9(3)4)13(17)18-12-6-5-10(14)7-11(12)15/h5-9H,1-4H3 | CC(C)N(C(=O)Oc1ccc(F)cc1F)C(C)C |
InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(18)16-11(12(17)19-4)9-6-5-7-10(15)8-9/h5-8,11H,1-4H3,(H,16,18) | COC(=O)C(NC(=O)OC(C)(C)C)c1cccc(Cl)c1 |
InChI=1S/C16H21NO4/c1-3-21-16(19)14-11-17(9-8-15(14)18)10-12-4-6-13(20-2)7-5-12/h4-7,14H,3,8-11H2,1-2H3 | CCOC(=O)C1CN(Cc2ccc(OC)cc2)CCC1=O |
InChI=1S/C7H8Br2N2O/c1-2-12-7-5(9)6(10)4(8)3-11-7/h3H,2H2,1H3,(H2,10,11) | CCOc1ncc(Br)c(N)c1Br |
InChI=1S/C9H6Br2N2/c1-5-4-12-8-6(10)2-3-7(11)9(8)13-5/h2-4H,1H3 | Cc1cnc2c(Br)ccc(Br)c2n1 |
InChI=1S/C9H6Br2N2/c1-5-4-12-8-2-6(10)7(11)3-9(8)13-5/h2-4H,1H3 | Cc1cnc2cc(Br)c(Br)cc2n1 |
InChI=1S/C13H19FN2O3/c1-13(2,3)19-12(17)16-8-5-9-18-10-6-4-7-15-11(10)14/h4,6-7H,5,8-9H2,1-3H3,(H,16,17) | CC(C)(C)OC(=O)NCCCOc1cccnc1F |
InChI=1S/C16H17ClN2O2/c1-11(15(20)12-7-4-3-5-8-12)19(2)16(21)14-13(17)9-6-10-18-14/h3-11,15,20H,1-2H3 | CC(C(O)c1ccccc1)N(C)C(=O)c1ncccc1Cl |
InChI=1S/C13H16FNO3/c14-10-2-1-7-15-11(10)12(16)3-5-13(6-4-12)17-8-9-18-13/h1-2,7,16H,3-6,8-9H2 | OC1(c2ncccc2F)CCC2(CC1)OCCO2 |
InChI=1S/C13H13ClN2O4/c1-3-19-12(17)10-11(13(18)20-4-2)16-6-5-8(14)7-9(16)15-10/h5-7H,3-4H2,1-2H3 | CCOC(=O)c1nc2cc(Cl)ccn2c1C(=O)OCC |
InChI=1S/C11H9ClN2O4/c1-17-10(15)8-9(11(16)18-2)14-4-3-6(12)5-7(14)13-8/h3-5H,1-2H3 | COC(=O)c1nc2cc(Cl)ccn2c1C(=O)OC |
InChI=1S/C14H9ClN2O/c15-11-6-7-17-13(8-11)16-12(9-14(17)18)10-4-2-1-3-5-10/h1-9H | O=c1cc(-c2ccccc2)nc2cc(Cl)ccn12 |
InChI=1S/C14H12BrNO2/c1-18-13-4-2-10(3-5-13)14(17)9-12-8-11(15)6-7-16-12/h2-8H,9H2,1H3 | COc1ccc(C(=O)Cc2cc(Br)ccn2)cc1 |
InChI=1S/C13H9BrFNO/c14-10-5-6-16-12(7-10)8-13(17)9-1-3-11(15)4-2-9/h1-7H,8H2 | O=C(Cc1cc(Br)ccn1)c1ccc(F)cc1 |
InChI=1S/C13H12ClN3O/c1-15-13(18)9-3-2-4-11(7-9)17-12-8-10(14)5-6-16-12/h2-8H,1H3,(H,15,18)(H,16,17) | CNC(=O)c1cccc(Nc2cc(Cl)ccn2)c1 |
InChI=1S/C14H19ClN2O2/c1-10(2)14(18)17-7-4-12(5-8-17)19-13-9-11(15)3-6-16-13/h3,6,9-10,12H,4-5,7-8H2,1-2H3 | CC(C)C(=O)N1CCC(Oc2cc(Cl)ccn2)CC1 |
InChI=1S/C9H9BrN2O3/c1-15-8(13)5-12-9(14)7-4-6(10)2-3-11-7/h2-4H,5H2,1H3,(H,12,14) | COC(=O)CNC(=O)c1cc(Br)ccn1 |
InChI=1S/C14H9ClN2O2/c15-10-3-1-9(2-4-10)12-8-14(19)17-6-5-11(18)7-13(17)16-12/h1-8,18H | O=c1cc(-c2ccc(Cl)cc2)nc2cc(O)ccn12 |
InChI=1S/C15H12N2O2/c1-10-2-4-11(5-3-10)13-9-15(19)17-7-6-12(18)8-14(17)16-13/h2-9,18H,1H3 | Cc1ccc(-c2cc(=O)n3ccc(O)cc3n2)cc1 |
InChI=1S/C10H11BrN2O/c11-8-3-4-12-9(6-8)13-10(14)5-7-1-2-7/h3-4,6-7H,1-2,5H2,(H,12,13,14) | O=C(CC1CC1)Nc1cc(Br)ccn1 |
InChI=1S/C12H9BrN2O/c13-10-6-7-14-11(8-10)15-12(16)9-4-2-1-3-5-9/h1-8H,(H,14,15,16) | O=C(Nc1cc(Br)ccn1)c1ccccc1 |
InChI=1S/C15H21FN2O3/c1-15(2,3)21-14(19)18-8-6-12(7-9-18)20-13-5-4-11(16)10-17-13/h4-5,10,12H,6-9H2,1-3H3 | CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cn2)CC1 |
InChI=1S/C11H15N3O4/c1-3-17-10(15)13-8-5-9(7-12-6-8)14-11(16)18-4-2/h5-7H,3-4H2,1-2H3,(H,13,15)(H,14,16) | CCOC(=O)Nc1cncc(NC(=O)OCC)c1 |
InChI=1S/C14H11F3N2O2/c1-8-7-18-5-4-10(8)13(21)19-11-6-9(14(15,16)17)2-3-12(11)20/h2-7,20H,1H3,(H,19,21) | Cc1cnccc1C(=O)Nc1cc(C(F)(F)F)ccc1O |
InChI=1S/C16H25N3O2/c1-13-11-14(5-6-17-13)12-18-7-9-19(10-8-18)15(20)21-16(2,3)4/h5-6,11H,7-10,12H2,1-4H3 | Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccn1 |
InChI=1S/C14H25NO3/c1-14(2,3)18-13(16)15-8-6-12(7-9-15)17-10-11-4-5-11/h11-12H,4-10H2,1-3H3 | CC(C)(C)OC(=O)N1CCC(OCC2CC2)CC1 |
InChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)15-6-5-9-7-11(17-4)14-8-10(9)15/h7-8H,5-6H2,1-4H3 | COc1cc2c(cn1)N(C(=O)OC(C)(C)C)CC2 |
InChI=1S/C12H7BrN2O/c13-7-3-4-9-8(6-7)12(16)11-10(15-9)2-1-5-14-11/h1-6H,(H,15,16) | O=c1c2cc(Br)ccc2[nH]c2cccnc12 |
InChI=1S/C7H8Br2N2/c1-2-4-5(8)3-11-7(10)6(4)9/h3H,2H2,1H3,(H2,10,11) | CCc1c(Br)cnc(N)c1Br |
InChI=1S/C7H6Br2N2O2/c1-13-7(12)4-3(8)2-11-6(10)5(4)9/h2H,1H3,(H2,10,11) | COC(=O)c1c(Br)cnc(N)c1Br |
InChI=1S/C7H8Br2N2/c1-2-6-4(8)3-5(9)7(10)11-6/h3H,2H2,1H3,(H2,10,11) | CCc1nc(N)c(Br)cc1Br |
InChI=1S/C6H3Br2N3/c7-4-2-11-6(10)5(8)3(4)1-9/h2H,(H2,10,11) | N#Cc1c(Br)cnc(N)c1Br |
InChI=1S/C15H21NO4/c1-10-6-7-11(8-12(10)13(17)19-5)9-16-14(18)20-15(2,3)4/h6-8H,9H2,1-5H3,(H,16,18) | COC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1C |
InChI=1S/C11H8BrNO/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H2,13,14) | NC(=O)c1ccc2ccccc2c1Br |
InChI=1S/C17H15N3O2/c1-10-6-7-14-15(8-10)19-16(17(22)20-14)12-4-3-5-13(9-12)18-11(2)21/h3-9H,1-2H3,(H,18,21)(H,20,22) | CC(=O)Nc1cccc(-c2nc3cc(C)ccc3[nH]c2=O)c1 |
InChI=1S/C17H24N4O3/c1-12(18-16(23)24-17(2,3)4)15-19-14(11-22)20-21(15)10-13-8-6-5-7-9-13/h5-9,12,22H,10-11H2,1-4H3,(H,18,23) | CC(NC(=O)OC(C)(C)C)c1nc(CO)nn1Cc1ccccc1 |
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