23684411 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 76 77 78 17 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 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 3 1 5 -1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 28 28 28 29 29 29 30 30 30 33 33 33 34 34 35 36 36 37 38 38 39 40 40 42 42 42 43 43 43 41 32 35 5 27 31 31 37 42 39 43 18 20 23 27 30 32 32 34 13 14 15 44 14 16 45 46 47 17 48 49 17 50 51 52 53 19 21 22 24 22 27 26 28 54 31 55 56 25 57 26 29 58 59 60 61 62 63 64 33 65 66 67 68 69 35 36 70 37 38 40 39 71 41 41 72 73 74 75 76 77 78 1 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 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 12 13 14 15 44 3 1 13 12 14 16 45 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 76 77 78 11.9398 7.7526 5.8805 6.1648 4.93 3.2351 8.4946 12.1488 4.0812 6.1648 7.7526 6.8022 6.8022 7.6688 5.8512 5.8512 5.2634 3.135 3.135 4.6648 2.269 4.0812 4.3919 2.269 1.403 1.403 5.6648 1.7691 0.5369 5.6648 4.1857 7.1648 6.1648 8.7037 8.7037 9.5127 9.4082 10.4262 11.2353 10.2172 11.1307 8.3901 12.2533 7.0544 7.0544 8.0673 8.0673 6.1034 5.3143 5.3143 6.1034 4.8027 4.8027 4.2738 4.9182 3.7728 2.269 0.866 1.2321 1.4591 2.306 0.8469 0 0.2269 5.1899 5.1899 6.7018 6.4748 5.6279 9.2053 10.4911 10.1524 7.7735 8.3253 9.0067 12.8699 12.3181 11.6367 1.4165 5.0766 0.3106 2.5356 0 0.3572 1.7786 3.4055 2.5968 4.2676 3.4586 10.411 9.411 9.911 10.72 9.102 9.911 2.9016 3.9016 3.4016 2.4016 4.2063 1.6463 4.4016 3.9016 2.9016 3.4016 1.5355 4.4016 5.1336 0.6678 4.2676 5.9996 3.7676 4.7676 3.1798 2.1853 3.5866 2.9988 1.5975 2.0042 0.784 4.4 10.9774 8.8446 9.436 10.386 11.2864 11.03 8.792 8.5356 10.3259 9.4962 4.7956 1.3187 1.6128 5.0216 2.5916 1.8454 0.9985 1.2256 4.9385 4.7116 3.8646 5.5322 4.7351 5.6896 6.5366 6.3097 5.132 4.2032 0.9809 0.8488 0.1674 0.7192 4.3352 5.0166 4.4648 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 11 11 12 13 18 18 19 19 20 21 24 25 34 36 36 37 38 39 40 32 35 18 20 32 34 15 16 19 21 22 24 22 26 25 26 35 37 38 40 39 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 858 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 00000371F07F38204400000000000000000018000001E2C400003060C000000000005801FC00001E06000000000D0EC5DE26B3DFF30C1408AC0325F27C0082F8A9672F7801D835BE6FD88E66F3E5BFBB9431286EC713D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-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-(4-chloro-2,5-dimethoxyphenyl)-2-thiazolyl]-ethylamino]-oxomethyl]-5,7-dimethyl-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-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-5,7-dimethylindol-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-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-5,7-dimethylindol-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-(4-chloranyl-2,5-dimethoxy-phenyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-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-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-indol-1-yl]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26ClN3O5S.C6H10.Na/c1-6-29(26-28-19(13-36-26)17-10-22(35-5)18(27)11-21(17)34-4)25(33)20-9-16-8-14(2)7-15(3)24(16)30(20)12-23(31)32;1-2-5-4-6(5)3-1;/h7-11,13H,6,12H2,1-5H3,(H,31,32);5-6H,1-4H2;/q;;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VGDZHRVGYCDMDD-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.1883644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H35ClN3NaO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC(=CC(=C4N3CC(=O)[O-])C)C.C1CC2CC2C1.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1=NC(=CS1)C2=CC(=C(C=C2OC)Cl)OC)C(=O)C3=CC4=CC(=CC(=C4N3CC(=O)[O-])C)C.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 2021.05.07 631.1883644 43 2 0 2 0 0 0 0 3 -1