23684415 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 11 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 2 1 4 -1 1 1 2 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 23 23 24 24 25 25 25 26 26 28 30 30 31 31 32 32 32 33 34 35 35 36 36 36 38 39 39 39 40 40 40 41 41 41 27 33 4 22 29 29 34 40 37 41 17 18 21 22 25 27 27 30 12 13 14 42 13 15 43 44 45 16 46 47 16 48 49 50 51 19 23 20 22 20 24 52 29 53 54 26 55 28 56 32 57 58 28 59 60 31 33 34 35 61 62 63 64 38 37 65 37 38 39 66 67 68 69 70 71 72 73 74 75 1 1 7 2 1 2 1 1 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 11 12 13 14 42 3 1 12 11 13 15 43 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 2.5008 5.2988 3.1687 1.8795 7.6286 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 6.9075 7.4593 8.1407 12.0039 11.4521 10.7707 5.8694 0 3.3284 0.7443 1.901 2.5714 4.1983 3.3896 5.0604 4.2514 10.2038 11.2038 10.7038 9.8948 11.5128 10.7038 3.6944 4.1944 4.6944 4.9991 2.4391 4.1944 3.1944 5.1944 5.9264 3.6944 5.0604 4.6944 1.6948 4.5604 3.9726 6.7924 5.5604 2.9781 4.3793 2.797 3.7916 2.3903 2.2093 1.5768 5.1928 9.6373 11.7702 10.2288 11.1787 9.5848 9.3284 12.0792 11.8228 11.1186 10.2889 5.5884 1.9512 2.7311 2.5744 5.8144 6.325 5.5279 3.3844 5.0044 6.4824 7.3294 7.1024 5.9248 4.996 1.7737 1.7077 1.8448 2.7109 1.6416 0.9602 1.512 5.128 5.8094 5.2576 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 8 8 10 10 11 12 17 17 18 19 19 23 24 26 30 31 31 34 35 36 36 27 33 17 18 27 30 14 15 19 23 20 20 24 26 28 28 33 34 35 38 37 37 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 792 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 0 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 00000371F07B38204000000000000000000018000001E2C400003060C000000000005801FC00001E04000000000D0CC5DE06B3DFF30C1408AC0325F27C0082F8A9672A3809D835BE6CD88E66F2E4BDBB9431286EC713D8E9A7F8C9F09E41000100000A00008200020000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methyl-phenyl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;bicyclo[3.1.0]hexane;2-[2-[[[4-(2,5-dimethoxy-4-methylphenyl)-2-thiazolyl]-ethylamino]-oxomethyl]-1-indolyl]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methylphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methylphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]indol-1-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methyl-phenyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(2,5-dimethoxy-4-methyl-phenyl)thiazol-2-yl]-ethyl-carbamoyl]indol-1-yl]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H25N3O5S.C6H10.Na/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;/q;;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFBOYBMNZWPCGH-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.21168665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H34N3NaO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.7 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.[Na+] 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.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.21168665 41 2 0 2 0 0 0 0 3 -1