PC-Compounds ::= { { id { id cid 18619581 }, atoms { aid { 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 }, element { cl, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 34, 35, 35, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 33, 17, 22, 20, 21, 28, 69, 28, 34, 39, 36, 40, 12, 15, 20, 18, 21, 23, 12, 13, 28, 41, 42, 43, 14, 44, 45, 15, 46, 47, 48, 49, 18, 25, 26, 27, 19, 21, 50, 51, 52, 20, 53, 54, 24, 29, 55, 24, 30, 31, 56, 57, 58, 59, 60, 61, 62, 63, 64, 34, 35, 32, 65, 33, 66, 33, 67, 36, 37, 68, 38, 38, 70, 71, 72, 73, 74, 75, 76, 77 }, order { single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 28, below 41, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 21, below 50, parity any, type tetrahedral }, tetrahedral { center 22, above 2, top 24, bottom 29, below 55, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 126647, 10, -4 }, { 82439, 10, -4 }, { 681, 10, -2 }, { 76204, 10, -4 }, { 231, 10, -2 }, { 381, 10, -2 }, { 1113, 10, -2 }, { 11575, 10, -3 }, { 531, 10, -2 }, { 92188, 10, -4 }, { 381, 10, -2 }, { 481, 10, -2 }, { 331, 10, -2 }, { 381, 10, -2 }, { 481, 10, -2 }, { 91466, 10, -4 }, { 781, 10, -2 }, { 94413, 10, -4 }, { 681, 10, -2 }, { 631, 10, -2 }, { 82439, 10, -4 }, { 92188, 10, -4 }, { 100006, 10, -4 }, { 100006, 10, -4 }, { 88518, 10, -4 }, { 101022, 10, -4 }, { 8191, 10, -3 }, { 331, 10, -2 }, { 94413, 10, -4 }, { 108946, 10, -4 }, { 108946, 10, -4 }, { 118007, 10, -4 }, { 118007, 10, -4 }, { 103969, 10, -4 }, { 87083, 10, -4 }, { 106194, 10, -4 }, { 89308, 10, -4 }, { 98864, 10, -4 }, { 120855, 10, -4 }, { 117975, 10, -4 }, { 412, 10, -2 }, { 53926, 10, -4 }, { 47023, 10, -4 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 32274, 10, -4 }, { 39177, 10, -4 }, { 47023, 10, -4 }, { 53926, 10, -4 }, { 74801, 10, -4 }, { 99355, 10, -4 }, { 88218, 10, -4 }, { 62274, 10, -4 }, { 69177, 10, -4 }, { 87804, 10, -4 }, { 82594, 10, -4 }, { 86691, 10, -4 }, { 94443, 10, -4 }, { 99195, 10, -4 }, { 106947, 10, -4 }, { 102849, 10, -4 }, { 83738, 10, -4 }, { 75986, 10, -4 }, { 80083, 10, -4 }, { 108874, 10, -4 }, { 108874, 10, -4 }, { 123364, 10, -4 }, { 81158, 10, -4 }, { 2, 10, 0 }, { 84763, 10, -4 }, { 100243, 10, -4 }, { 122683, 10, -4 }, { 12678, 10, -3 }, { 119028, 10, -4 }, { 12402, 10, -3 }, { 119355, 10, -4 }, { 111931, 10, -4 } }, y { { 71, 10, -2 }, { 5869, 10, -4 }, { 14179, 10, -4 }, { -19969, 10, -4 }, { 2284, 10, -3 }, { 315, 10, -2 }, { 13989, 10, -4 }, { 33487, 10, -4 }, { 5519, 10, -4 }, { -14376, 10, -4 }, { 14179, 10, -4 }, { 14179, 10, -4 }, { 5519, 10, -4 }, { -3141, 10, -4 }, { -3141, 10, -4 }, { -33681, 10, -4 }, { -3141, 10, -4 }, { -24125, 10, -4 }, { -3141, 10, -4 }, { 5519, 10, -4 }, { -12151, 10, -4 }, { 8094, 10, -4 }, { -8141, 10, -4 }, { 1859, 10, -4 }, { -43237, 10, -4 }, { -36628, 10, -4 }, { -30734, 10, -4 }, { 2284, 10, -3 }, { 17843, 10, -4 }, { -13488, 10, -4 }, { 7206, 10, -4 }, { -8349, 10, -4 }, { 2067, 10, -4 }, { 20791, 10, -4 }, { 24645, 10, -4 }, { 3054, 10, -3 }, { 34394, 10, -4 }, { 37342, 10, -4 }, { 16936, 10, -4 }, { 43237, 10, -4 }, { 19549, 10, -4 }, { 163, 10, -2 }, { 20285, 10, -4 }, { 9504, 10, -4 }, { 1534, 10, -4 }, { -5262, 10, -4 }, { -9247, 10, -4 }, { -9247, 10, -4 }, { -5262, 10, -4 }, { 2109, 10, -4 }, { -27869, 10, -4 }, { -23893, 10, -4 }, { -5262, 10, -4 }, { -9247, 10, -4 }, { 12478, 10, -4 }, { -41409, 10, -4 }, { -49161, 10, -4 }, { -45064, 10, -4 }, { -42553, 10, -4 }, { -38455, 10, -4 }, { -30703, 10, -4 }, { -24809, 10, -4 }, { -28906, 10, -4 }, { -36658, 10, -4 }, { -19687, 10, -4 }, { 13405, 10, -4 }, { -1147, 10, -3 }, { 22817, 10, -4 }, { 28209, 10, -4 }, { 38611, 10, -4 }, { 43386, 10, -4 }, { 11012, 10, -4 }, { 18764, 10, -4 }, { 22861, 10, -4 }, { 41857, 10, -4 }, { 49281, 10, -4 }, { 44616, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 17, 22, 23, 23, 24, 29, 29, 30, 31, 32, 34, 35, 36, 37 }, aid2 { 28, 19, 29, 24, 30, 31, 34, 35, 32, 33, 33, 36, 37, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 911, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07B38000400000000000000000000000000000000003C60 80000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127 000888014EEE880F273EC5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000 148000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylprop yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylprop yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3-piperidinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylprop yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylprop yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylp ropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-3-carboxyl ic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl- 5H-4,1-benzoxazepin-3-yl]acetyl]nipecotic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H37ClN2O7/c1-30(2,3)17-33-22-12-11-19(31)14-21 (22)26(20-9-6-10-23(38-4)27(20)39-5)40-24(28(33)35)15-25(34)32-13-7-8-18(16-32 )29(36)37/h6,9-12,14,18,24,26H,7-8,13,15-17H2,1-5H3,(H,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JRSHGFNBFYKGIE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "572.2289292" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H37ClN2O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "573.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC(C3)C(=O )O)C4=C(C(=CC=C4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC(C3)C(=O )O)C4=C(C(=CC=C4)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "572.2289292" } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }