70161420 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 79 80 81 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 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 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 21 21 22 22 23 23 23 24 24 25 27 27 27 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 26 31 72 31 37 42 39 43 17 19 23 26 30 32 32 34 12 13 14 44 13 15 45 46 47 16 48 49 16 50 51 52 53 18 21 20 22 20 26 27 25 28 24 54 31 55 56 25 29 57 58 59 60 61 62 63 64 65 66 33 67 68 69 70 71 35 36 73 37 38 40 39 74 41 41 75 76 77 78 79 80 81 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 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 11 12 13 14 44 3 1 12 11 13 15 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 79 80 81 11.9398 7.7526 6.1648 4.93 3.2351 10.5308 10.1127 4.0812 6.1648 7.7526 6.3726 6.3726 7.2392 5.4216 5.4216 4.8338 3.135 3.135 4.6648 4.0812 2.269 2.269 4.3919 1.403 1.403 5.6648 4.3919 1.7691 0.5369 5.6648 4.1857 7.1648 6.1648 8.7037 8.7037 9.5127 10.4262 9.4082 10.2172 11.2353 11.1307 11.4443 10.9217 6.6248 6.6248 7.6377 7.6377 4.8846 5.6738 5.6738 4.8846 4.373 4.373 2.269 4.9182 3.7728 0.866 4.9812 4.5845 3.8026 1.2321 1.4591 2.306 0.8469 0 0.2269 5.1899 5.1899 6.7018 6.4748 5.6279 4.8022 9.2053 8.8418 11.8017 11.1921 12.0107 11.6965 11.2861 11.4233 10.5573 7.7254 4.0653 3.1422 0.6067 0.9639 4.5608 8.5389 3.2035 4.8743 5.6833 12.5027 13.5027 13.0027 12.1937 13.8117 13.0027 3.5083 4.5083 4.0083 4.813 3.0083 5.0083 2.253 4.5083 3.5083 4.0083 5.7635 2.1422 5.0083 5.7403 1.2745 4.8743 6.6063 5.3743 4.3743 5.9621 5.5553 6.9566 7.5444 6.1431 7.1376 4.1541 9.1267 11.9363 14.0692 12.5277 13.4777 11.8837 11.6273 14.3781 14.1217 13.4176 12.5879 5.6283 1.9254 2.2195 3.1983 5.5709 6.3528 5.9561 2.4521 1.6052 1.8322 5.5452 5.3183 4.4713 6.1388 5.3418 6.2963 7.1433 6.9163 0 4.0099 7.2088 5.891 3.5877 3.9019 4.7205 8.6251 9.4911 9.6283 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 21 22 24 34 36 36 37 38 39 40 32 35 17 19 32 34 14 15 18 21 20 22 20 25 24 25 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 2021.05.07 881 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 00000371F07F38004400000000000000000018000001E2C400003060C000000000005801FC00001E06000800000D0EC5DE26B3DFF30C1608AC0325F27C0082F8A9672F7801D835BE6FD88E66F3E5BFBB9431286EC713D8E927F8C9F09E8D000301000A08001A00060200141000000000000000 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]-3,5,7-trimethyl-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]-3,5,7-trimethyl-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]-3,5,7-trimethylindol-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]-3,5,7-trimethylindol-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]-3,5,7-trimethyl-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]-3,5,7-trimethyl-indol-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H28ClN3O5S.C6H10/c1-7-30(27-29-20(13-37-27)18-10-22(36-6)19(28)11-21(18)35-5)26(34)25-16(4)17-9-14(2)8-15(3)24(17)31(25)12-23(32)33;1-2-5-4-6(5)3-1/h8-11,13H,7,12H2,1-6H3,(H,32,33);5-6H,1-4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BTRUYKSIRSRMDX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 623.2220702 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H38ClN3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 624.2 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=C(C4=CC(=CC(=C4N3CC(=O)O)C)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=C(C4=CC(=CC(=C4N3CC(=O)O)C)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 2021.05.07 623.2220702 43 2 0 2 0 0 0 0 2 -1