PC-Compounds ::= { { id { id cid 22175537 }, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { cl, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 37, 38, 38, 39, 40, 40, 41, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 36, 20, 25, 23, 28, 41, 24, 31, 75, 31, 37, 44, 39, 45, 41, 16, 17, 23, 21, 24, 26, 14, 15, 18, 46, 16, 47, 48, 17, 49, 50, 51, 52, 53, 54, 31, 55, 56, 21, 28, 29, 30, 22, 24, 57, 58, 59, 23, 60, 61, 27, 32, 62, 27, 33, 34, 63, 64, 65, 66, 67, 68, 69, 70, 37, 38, 35, 71, 36, 72, 36, 73, 39, 40, 74, 42, 42, 76, 43, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, order { single, single, single, double, single, single, double, single, single, double, single, single, 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, double, 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, single, single, single, single } }, stereo { tetrahedral { center 20, above 2, top 22, bottom 24, below 57, parity any, type tetrahedral }, tetrahedral { center 25, above 2, top 27, bottom 32, below 62, 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, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 141647, 10, -4 }, { 97439, 10, -4 }, { 831, 10, -2 }, { 11032, 10, -3 }, { 8813, 10, -3 }, { 231, 10, -2 }, { 381, 10, -2 }, { 1263, 10, -2 }, { 13075, 10, -3 }, { 97623, 10, -4 }, { 681, 10, -2 }, { 107188, 10, -4 }, { 481, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 631, 10, -2 }, { 631, 10, -2 }, { 381, 10, -2 }, { 106466, 10, -4 }, { 931, 10, -2 }, { 109413, 10, -4 }, { 831, 10, -2 }, { 781, 10, -2 }, { 97439, 10, -4 }, { 107188, 10, -4 }, { 115006, 10, -4 }, { 115006, 10, -4 }, { 103518, 10, -4 }, { 116022, 10, -4 }, { 9691, 10, -3 }, { 331, 10, -2 }, { 109413, 10, -4 }, { 123946, 10, -4 }, { 123946, 10, -4 }, { 133007, 10, -4 }, { 133007, 10, -4 }, { 118969, 10, -4 }, { 102083, 10, -4 }, { 121194, 10, -4 }, { 104308, 10, -4 }, { 107373, 10, -4 }, { 113864, 10, -4 }, { 114175, 10, -4 }, { 135855, 10, -4 }, { 132975, 10, -4 }, { 45, 10, -1 }, { 54177, 10, -4 }, { 47274, 10, -4 }, { 47274, 10, -4 }, { 54177, 10, -4 }, { 68926, 10, -4 }, { 62023, 10, -4 }, { 62023, 10, -4 }, { 68926, 10, -4 }, { 32274, 10, -4 }, { 39177, 10, -4 }, { 89801, 10, -4 }, { 114356, 10, -4 }, { 103218, 10, -4 }, { 77274, 10, -4 }, { 84177, 10, -4 }, { 102804, 10, -4 }, { 98001, 10, -4 }, { 99775, 10, -4 }, { 114195, 10, -4 }, { 121947, 10, -4 }, { 117849, 10, -4 }, { 98738, 10, -4 }, { 90986, 10, -4 }, { 95083, 10, -4 }, { 123874, 10, -4 }, { 123874, 10, -4 }, { 138364, 10, -4 }, { 96158, 10, -4 }, { 2, 10, 0 }, { 99763, 10, -4 }, { 115243, 10, -4 }, { 10963, 10, -3 }, { 118392, 10, -4 }, { 118719, 10, -4 }, { 137683, 10, -4 }, { 14178, 10, -3 }, { 134028, 10, -4 }, { 13902, 10, -3 }, { 134355, 10, -4 }, { 126931, 10, -4 } }, y { { 19209, 10, -4 }, { 17977, 10, -4 }, { 26288, 10, -4 }, { -38459, 10, -4 }, { -3696, 10, -4 }, { 26288, 10, -4 }, { 34948, 10, -4 }, { 26097, 10, -4 }, { 45596, 10, -4 }, { -5024, 10, -3 }, { 17628, 10, -4 }, { -2268, 10, -4 }, { 17628, 10, -4 }, { 26288, 10, -4 }, { 8967, 10, -4 }, { 26288, 10, -4 }, { 8967, 10, -4 }, { 17628, 10, -4 }, { -21573, 10, -4 }, { 8967, 10, -4 }, { -12017, 10, -4 }, { 8967, 10, -4 }, { 17628, 10, -4 }, { -42, 10, -4 }, { 20202, 10, -4 }, { 3967, 10, -4 }, { 13967, 10, -4 }, { -31128, 10, -4 }, { -2452, 10, -3 }, { -18625, 10, -4 }, { 26288, 10, -4 }, { 29951, 10, -4 }, { -1379, 10, -4 }, { 19314, 10, -4 }, { 3759, 10, -4 }, { 14175, 10, -4 }, { 32899, 10, -4 }, { 36753, 10, -4 }, { 42648, 10, -4 }, { 46502, 10, -4 }, { -48015, 10, -4 }, { 4945, 10, -3 }, { -55345, 10, -4 }, { 29045, 10, -4 }, { 55345, 10, -4 }, { 22997, 10, -4 }, { 32394, 10, -4 }, { 28408, 10, -4 }, { 6847, 10, -4 }, { 2861, 10, -4 }, { 28408, 10, -4 }, { 32394, 10, -4 }, { 2861, 10, -4 }, { 6847, 10, -4 }, { 15507, 10, -4 }, { 11522, 10, -4 }, { 14217, 10, -4 }, { -1576, 10, -3 }, { -11785, 10, -4 }, { 6847, 10, -4 }, { 2861, 10, -4 }, { 24586, 10, -4 }, { -283, 10, -2 }, { -36071, 10, -4 }, { -30444, 10, -4 }, { -26347, 10, -4 }, { -18595, 10, -4 }, { -12701, 10, -4 }, { -16798, 10, -4 }, { -2455, 10, -3 }, { -7579, 10, -4 }, { 25513, 10, -4 }, { 638, 10, -4 }, { 34926, 10, -4 }, { 31657, 10, -4 }, { 5072, 10, -3 }, { 55494, 10, -4 }, { -59562, 10, -4 }, { -5989, 10, -3 }, { -51128, 10, -4 }, { 2312, 10, -3 }, { 30872, 10, -4 }, { 34969, 10, -4 }, { 53966, 10, -4 }, { 6139, 10, -3 }, { 56725, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 25, 26, 26, 27, 32, 32, 33, 34, 35, 37, 38, 39, 40 }, aid2 { 22, 32, 27, 33, 34, 37, 38, 35, 36, 36, 39, 40, 42, 42 } } } } } }, 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 { 105, 10, 1 } }, { 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 9 }, { 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 12 }, { 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 '00000371F07F3C000400000000000000000000000000000000003C60 80000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127 000888014EEE880F2736C5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000 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 "2-[1-[2-[1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3 -dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic 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 "2-[1-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2, 3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]a cetic 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 "2-[1-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2, 3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl ]acetic 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 "2-[1-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2, 3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic 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 "2-[1-[2-[1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5 -(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piper idin-4-yl]ethanoic 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 "2-[1-[2-[1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3 -dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic 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/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9- 22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11 -21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CMLUGNQVANVZHY-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 { 38, 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 "644.2500586" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H41ClN2O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "645.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(C C3)CC(=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(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(C C3)CC(=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 { 132, 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 "644.2500586" } }, count { heavy-atom 45, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }