22612641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 22 22 23 23 24 24 24 25 25 27 29 29 30 30 31 31 31 32 33 34 34 35 35 35 37 38 38 38 39 39 39 40 40 40 26 32 21 28 69 33 39 28 36 40 16 17 20 21 24 26 26 29 11 12 13 41 12 14 42 43 44 15 45 46 15 47 48 49 50 18 22 19 21 19 23 51 28 52 53 25 54 27 55 31 56 57 27 58 59 30 32 33 34 60 61 62 63 37 36 64 36 37 38 65 66 67 68 70 71 72 73 74 75 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 11 12 13 41 3 1 11 10 12 14 42 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 6.8866 5.2988 3.1687 7.6286 1.8795 11.2828 3.2152 5.2988 6.8866 6.3692 6.3692 7.2358 5.4182 5.4182 4.8304 2.269 3.7988 2.269 3.2152 3.5259 4.7988 1.403 1.403 4.7988 0.5369 6.2988 0.5369 2.858 7.8377 8.6467 5.2988 7.8377 8.5422 9.5602 10.2647 10.3692 9.3512 11.0737 7.5241 11.3873 6.6214 6.6214 7.6343 7.6343 4.8812 5.6704 5.6704 4.8812 4.3696 4.3696 3.4078 3.9084 4.0728 1.403 1.403 4.3239 4.3239 0 0 5.8358 5.6088 4.7619 8.3392 9.625 9.2864 10.7093 11.5753 11.4382 2.7546 6.9075 7.4593 8.1407 12.0039 11.4521 10.7707 5.5866 3.0455 0.4615 2.2885 1.6182 3.9155 3.1068 4.7776 3.9686 9.9209 10.9209 10.4209 9.6119 11.2299 10.4209 3.4115 3.9115 4.4115 4.7163 2.1563 3.9115 2.9115 4.9115 5.6436 3.4115 4.7776 4.4115 1.412 4.2776 3.6898 6.5096 5.2776 2.6953 4.0965 2.5142 3.5087 2.1075 1.9264 1.294 4.91 9.3545 11.4874 9.946 10.8959 9.3019 9.0455 11.7963 11.5399 10.8358 10.0061 5.3056 1.6684 2.4483 2.2915 5.5315 6.0421 5.2451 3.1015 4.7215 6.1996 7.0466 6.8196 5.642 4.7131 1.4909 1.4248 1.562 2.428 0 1.3588 0.6774 1.2292 4.8452 5.5266 4.9748 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 10 11 16 16 17 18 18 22 23 25 29 30 30 33 34 35 35 26 32 16 17 26 29 13 14 18 22 19 19 23 25 27 27 32 33 34 37 36 36 37 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 785 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38004000000000000000000018000001E2C400003060C000000000005801FC00001E04000800000D0CC5DE06B3DFF30C1608AC0325F27C0082F8A9672A3809D835BE6CD88E66F2E4BDBB9431286EC713D8E9A7F8C9F09E41000100000A00008200020000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methyl-phenyl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bicyclo[3.1.0]hexane;2-[2-[[[4-(2,5-dimethoxy-4-methylphenyl)-2-thiazolyl]-ethylamino]-oxomethyl]-1-indolyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methylphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methylphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methyl-phenyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methyl-phenyl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H25N3O5S.C6H10/c1-5-27(24(31)20-11-16-8-6-7-9-19(16)28(20)13-23(29)30)25-26-18(14-34-25)17-12-21(32-3)15(2)10-22(17)33-4;1-2-5-4-6(5)3-1/h6-12,14H,5,13H2,1-4H3,(H,29,30);5-6H,1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZPOOBWLEVMCYAN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.22974240 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H35N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=C(C=C(C(=C2)OC)C)OC)C(=O)C3=CC4=CC=CC=C4N3CC(=O)O.C1CC2CC2C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=C(C=C(C(=C2)OC)C)OC)C(=O)C3=CC4=CC=CC=C4N3CC(=O)O.C1CC2CC2C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 561.22974240 40 2 0 2 0 0 0 0 2 -1