PC-Compounds ::= { { id { id cid 70032210 }, 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 }, 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, 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, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 32, 17, 19, 16, 26, 31, 65, 31, 33, 38, 35, 39, 14, 15, 16, 24, 25, 26, 12, 13, 14, 40, 13, 41, 42, 43, 44, 45, 46, 18, 27, 17, 20, 47, 19, 29, 28, 48, 26, 49, 50, 22, 23, 31, 51, 24, 52, 53, 25, 54, 55, 56, 57, 58, 59, 30, 60, 33, 34, 32, 61, 32, 62, 35, 36, 63, 37, 37, 64, 66, 67, 68, 69, 70, 71, 72 }, 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, 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, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 20, bottom 16, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 28, bottom 18, below 48, parity counterclockwise, 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 }, conformers { { x { { 134747, 10, -4 }, { 90539, 10, -4 }, { 84304, 10, -4 }, { 762, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 1194, 10, -2 }, { 12385, 10, -3 }, { 100288, 10, -4 }, { 612, 10, -2 }, { 95183, 10, -4 }, { 85434, 10, -4 }, { 92235, 10, -4 }, { 102513, 10, -4 }, { 108106, 10, -4 }, { 90539, 10, -4 }, { 862, 10, -2 }, { 108106, 10, -4 }, { 100288, 10, -4 }, { 762, 10, -2 }, { 412, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 117046, 10, -4 }, { 102513, 10, -4 }, { 117046, 10, -4 }, { 126107, 10, -4 }, { 312, 10, -2 }, { 126107, 10, -4 }, { 112069, 10, -4 }, { 95183, 10, -4 }, { 114294, 10, -4 }, { 97408, 10, -4 }, { 106964, 10, -4 }, { 128955, 10, -4 }, { 126075, 10, -4 }, { 100433, 10, -4 }, { 83025, 10, -4 }, { 80225, 10, -4 }, { 88492, 10, -4 }, { 97752, 10, -4 }, { 105877, 10, -4 }, { 108226, 10, -4 }, { 82901, 10, -4 }, { 94278, 10, -4 }, { 70374, 10, -4 }, { 77277, 10, -4 }, { 381, 10, -2 }, { 47277, 10, -4 }, { 40374, 10, -4 }, { 40374, 10, -4 }, { 47277, 10, -4 }, { 62026, 10, -4 }, { 55123, 10, -4 }, { 55123, 10, -4 }, { 62026, 10, -4 }, { 116974, 10, -4 }, { 116974, 10, -4 }, { 131464, 10, -4 }, { 89258, 10, -4 }, { 92863, 10, -4 }, { 2, 10, 0 }, { 108343, 10, -4 }, { 130783, 10, -4 }, { 13488, 10, -3 }, { 127128, 10, -4 }, { 13212, 10, -3 }, { 127455, 10, -4 }, { 120031, 10, -4 } }, y { { 5723, 10, -4 }, { 4492, 10, -4 }, { -21346, 10, -4 }, { 12802, 10, -4 }, { 12802, 10, -4 }, { -4518, 10, -4 }, { 12612, 10, -4 }, { 3211, 10, -3 }, { -15753, 10, -4 }, { 4142, 10, -4 }, { -32304, 10, -4 }, { -34529, 10, -4 }, { -4186, 10, -3 }, { -25502, 10, -4 }, { -9518, 10, -4 }, { -13528, 10, -4 }, { -4518, 10, -4 }, { 482, 10, -4 }, { 6717, 10, -4 }, { -4518, 10, -4 }, { 4142, 10, -4 }, { 12802, 10, -4 }, { -4518, 10, -4 }, { 12802, 10, -4 }, { -4518, 10, -4 }, { 4142, 10, -4 }, { -14865, 10, -4 }, { 16466, 10, -4 }, { 5829, 10, -4 }, { -9726, 10, -4 }, { 4142, 10, -4 }, { 69, 10, -3 }, { 19414, 10, -4 }, { 23268, 10, -4 }, { 29163, 10, -4 }, { 33017, 10, -4 }, { 35965, 10, -4 }, { 1556, 10, -3 }, { 4186, 10, -3 }, { -35603, 10, -4 }, { -28816, 10, -4 }, { -37893, 10, -4 }, { -46802, 10, -4 }, { -44688, 10, -4 }, { -3071, 10, -3 }, { -23094, 10, -4 }, { 732, 10, -4 }, { 12727, 10, -4 }, { -6639, 10, -4 }, { -10624, 10, -4 }, { -1227, 10, -4 }, { 18908, 10, -4 }, { 14923, 10, -4 }, { -6639, 10, -4 }, { -10624, 10, -4 }, { 14923, 10, -4 }, { 18908, 10, -4 }, { -10624, 10, -4 }, { -6639, 10, -4 }, { -21064, 10, -4 }, { 12028, 10, -4 }, { -12847, 10, -4 }, { 2144, 10, -3 }, { 37234, 10, -4 }, { 12802, 10, -4 }, { 42009, 10, -4 }, { 9635, 10, -4 }, { 17387, 10, -4 }, { 21484, 10, -4 }, { 4048, 10, -3 }, { 47904, 10, -4 }, { 43239, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 17, 18, 19, 27, 28, 28, 29, 30, 33, 34, 35, 36 }, aid2 { 18, 27, 20, 29, 48, 30, 33, 34, 32, 32, 35, 36, 37, 37 } } } } } }, 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 { 893, 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 '00000371F07B38000400000000000000000018000000000000003C60 80000580000000014000001E02000800000D1EE1982632CE83000600880225D258028208002127 000888014EEE880F2736C5B39F87702A67E611DAE807F5D0F30E00004120000A40000000824000 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-[(3S,5R)-7-chloro-1-(cyclopropylmethyl)-5-(2,3-dimeth oxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-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-[(3S,5R)-7-chloro-1-(cyclopropylmethyl)-5-(2,3-dimeth oxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-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-[(3S,5R)-7-chloro-1-(cyclopropylmethyl) -5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidi ne-4-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-[(3S,5R)-7-chloro-1-(cyclopropylmethyl)-5-(2,3-dimeth oxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-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-[(3S,5R)-7-chloranyl-1-(cyclopropylmethyl)-5-(2,3-dim ethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-4-c arboxylic 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-[(3S,5R)-7-chloro-1-(cyclopropylmethyl)-5-(2,3-dimeth oxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]isonipecotic 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/C29H33ClN2O7/c1-37-23-5-3-4-20(27(23)38-2)26-21-1 4-19(30)8-9-22(21)32(16-17-6-7-17)28(34)24(39-26)15-25(33)31-12-10-18(11-13-31 )29(35)36/h3-5,8-9,14,17-18,24,26H,6-7,10-13,15-16H2,1-2H3,(H,35,36)/t24-,26-/ m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VEDDNDQDWWTNFO-AHWVRZQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "556.1976291" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H33ClN2O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "557.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1OC)C2C3=C(C=CC(=C3)Cl)N(C(=O)C(O2)CC(=O)N4CC C(CC4)C(=O)O)CC5CC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1OC)[C@H]2C3=C(C=CC(=C3)Cl)N(C(=O)[C@@H](O2)C C(=O)N4CCC(CC4)C(=O)O)CC5CC5" }, { 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 "556.1976291" } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }