22612545 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 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 1 1 2 2 3 4 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 20 21 22 22 22 23 23 24 24 25 27 27 27 28 28 28 29 29 29 32 32 32 33 33 34 35 35 36 37 37 38 39 39 41 41 41 42 42 42 40 31 34 26 30 70 30 36 41 38 42 17 19 22 26 29 31 31 33 12 13 14 43 13 15 44 45 46 16 47 48 16 49 50 51 52 18 20 21 23 21 26 25 27 53 30 54 55 24 56 25 28 57 58 59 60 61 62 63 32 64 65 66 67 68 34 35 69 36 37 39 38 71 40 40 72 73 74 75 76 77 78 1 1 1 2 1 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 11 12 13 14 43 3 1 12 11 13 15 44 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 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 5.3143 6.1034 6.1034 5.3143 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 5.5193 10.4911 10.1524 7.7735 8.3253 9.0067 12.8699 12.3181 11.6367 1.4165 5.0766 2.5356 0 0.3572 1.7786 3.4055 2.5968 4.2676 3.4586 9.411 10.411 9.911 9.102 10.72 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 8.8446 10.9774 9.436 10.386 8.792 8.5356 11.2864 11.03 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 0.1926 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 8 8 10 10 11 12 17 17 18 18 19 20 23 24 33 35 35 36 37 38 39 31 34 17 19 31 33 14 15 18 20 21 23 21 25 24 25 34 36 37 39 38 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 851 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 00000371F07F38004400000000000000000018000001E2C400003060C000000000005801FC00001E06000800000D0EC5DE26B3DFF30C1608AC0325F27C0082F8A9672F7801D835BE6FD88E66F3E5BFBB9431286EC713D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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]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-(4-chloro-2,5-dimethoxyphenyl)-2-thiazolyl]-ethylamino]-oxomethyl]-5,7-dimethyl-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-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-5,7-dimethylindol-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-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-5,7-dimethylindol-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-(4-chloranyl-2,5-dimethoxy-phenyl)-1,3-thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-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-(4-chloro-2,5-dimethoxy-phenyl)thiazol-2-yl]-ethyl-carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26ClN3O5S.C6H10/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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NXTQDNRUTPXDDX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.2064201 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H36ClN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 610.2 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 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 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 2021.05.07 609.2064201 42 2 0 2 0 0 0 0 2 -1