PC-Compounds ::= { { id { id cid 70029239 }, 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 }, 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, 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, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 21, 22, 22, 24, 24, 24, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 38, 38, 39, 40, 40, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 37, 18, 24, 19, 25, 70, 26, 71, 23, 25, 26, 36, 42, 39, 43, 14, 17, 19, 22, 23, 27, 15, 16, 25, 44, 15, 26, 45, 46, 47, 17, 48, 49, 50, 51, 20, 23, 52, 20, 53, 54, 22, 29, 30, 31, 55, 56, 28, 32, 57, 28, 33, 34, 58, 59, 60, 61, 62, 63, 64, 65, 66, 36, 38, 35, 67, 37, 68, 37, 69, 39, 40, 72, 41, 41, 73, 74, 75, 76, 77, 78, 79, 80 }, order { single, single, single, double, single, single, single, single, double, double, 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 13, above 15, top 16, bottom 25, below 44, parity any, type tetrahedral }, tetrahedral { center 14, above 11, top 15, bottom 26, below 45, parity any, type tetrahedral }, tetrahedral { center 18, above 2, top 20, bottom 23, below 52, parity any, type tetrahedral }, tetrahedral { center 24, above 2, top 28, bottom 32, below 57, 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 }, conformers { { x { { 134747, 10, -4 }, { 90539, 10, -4 }, { 762, 10, -2 }, { 262, 10, -2 }, { 562, 10, -2 }, { 84304, 10, -4 }, { 262, 10, -2 }, { 712, 10, -2 }, { 1194, 10, -2 }, { 12385, 10, -3 }, { 612, 10, -2 }, { 100288, 10, -4 }, { 412, 10, -2 }, { 562, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 562, 10, -2 }, { 862, 10, -2 }, { 712, 10, -2 }, { 762, 10, -2 }, { 99566, 10, -4 }, { 102513, 10, -4 }, { 90539, 10, -4 }, { 100288, 10, -4 }, { 312, 10, -2 }, { 612, 10, -2 }, { 108106, 10, -4 }, { 108106, 10, -4 }, { 96618, 10, -4 }, { 109122, 10, -4 }, { 9001, 10, -3 }, { 102513, 10, -4 }, { 117046, 10, -4 }, { 117046, 10, -4 }, { 126107, 10, -4 }, { 112069, 10, -4 }, { 126107, 10, -4 }, { 95183, 10, -4 }, { 114294, 10, -4 }, { 97408, 10, -4 }, { 106964, 10, -4 }, { 128955, 10, -4 }, { 126075, 10, -4 }, { 381, 10, -2 }, { 624, 10, -2 }, { 47277, 10, -4 }, { 40374, 10, -4 }, { 40374, 10, -4 }, { 47277, 10, -4 }, { 55123, 10, -4 }, { 62026, 10, -4 }, { 82901, 10, -4 }, { 70374, 10, -4 }, { 77277, 10, -4 }, { 107456, 10, -4 }, { 96318, 10, -4 }, { 95904, 10, -4 }, { 90694, 10, -4 }, { 94791, 10, -4 }, { 102543, 10, -4 }, { 107295, 10, -4 }, { 115047, 10, -4 }, { 110949, 10, -4 }, { 91838, 10, -4 }, { 84086, 10, -4 }, { 88183, 10, -4 }, { 116974, 10, -4 }, { 116974, 10, -4 }, { 131464, 10, -4 }, { 2, 10, 0 }, { 593, 10, -2 }, { 89258, 10, -4 }, { 92863, 10, -4 }, { 108343, 10, -4 }, { 130783, 10, -4 }, { 13488, 10, -3 }, { 127128, 10, -4 }, { 13212, 10, -3 }, { 127455, 10, -4 }, { 120031, 10, -4 } }, y { { 71, 10, -2 }, { 5869, 10, -4 }, { 14179, 10, -4 }, { -3141, 10, -4 }, { 315, 10, -2 }, { -19969, 10, -4 }, { 14179, 10, -4 }, { 2284, 10, -3 }, { 13989, 10, -4 }, { 33487, 10, -4 }, { 5519, 10, -4 }, { -14376, 10, -4 }, { 5519, 10, -4 }, { 14179, 10, -4 }, { 14179, 10, -4 }, { -3141, 10, -4 }, { -3141, 10, -4 }, { -3141, 10, -4 }, { 5519, 10, -4 }, { -3141, 10, -4 }, { -33681, 10, -4 }, { -24125, 10, -4 }, { -12151, 10, -4 }, { 8094, 10, -4 }, { 5519, 10, -4 }, { 2284, 10, -3 }, { -8141, 10, -4 }, { 1859, 10, -4 }, { -43237, 10, -4 }, { -36628, 10, -4 }, { -30734, 10, -4 }, { 17843, 10, -4 }, { -13488, 10, -4 }, { 7206, 10, -4 }, { -8349, 10, -4 }, { 20791, 10, -4 }, { 2067, 10, -4 }, { 24645, 10, -4 }, { 3054, 10, -3 }, { 34394, 10, -4 }, { 37342, 10, -4 }, { 16936, 10, -4 }, { 43237, 10, -4 }, { 15, 10, -3 }, { 14179, 10, -4 }, { 20285, 10, -4 }, { 163, 10, -2 }, { -5262, 10, -4 }, { -9247, 10, -4 }, { -9247, 10, -4 }, { -5262, 10, -4 }, { 2109, 10, -4 }, { -5262, 10, -4 }, { -9247, 10, -4 }, { -27869, 10, -4 }, { -23893, 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 }, { -3141, 10, -4 }, { 36869, 10, -4 }, { 22817, 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, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 18, 24, 27, 27, 28, 32, 32, 33, 34, 35, 36, 38, 39, 40 }, aid2 { 25, 26, 20, 32, 28, 33, 34, 36, 38, 35, 37, 37, 39, 40, 41, 41 } } } } } }, 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 { 104, 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 2 }, { 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 9 }, { 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 '00000371F07B3C000400000000000000000000000000000000003C60 80000580000000014000001E02000800000F3EE1982632CE83000600880225D258028208002127 00088801CEEE880F2736C5B3BF87702A67E611DAE807FDFEF30E00004120000A40000000824000 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-2,4-dicarboxylic 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]piperidine-2,4-dicarboxylic 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-2,4-dicarboxylic 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-2,4-dicarboxylic 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-2,4-dicarb oxylic 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]piperidine-2,4-dicarboxylic 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/C31H37ClN2O9/c1-31(2,3)16-34-21-10-9-18(32)14-20( 21)26(19-7-6-8-23(41-4)27(19)42-5)43-24(28(34)36)15-25(35)33-12-11-17(29(37)38 )13-22(33)30(39)40/h6-10,14,17,22,24,26H,11-13,15-16H2,1-5H3,(H,37,38)(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 "IRNDXANDWGOPFR-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 "616.2187585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H37ClN2O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "617.1" }, { 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)N3CCC(CC3C(=O) O)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)N3CCC(CC3C(=O) O)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 { 143, 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 "616.2187585" } }, count { heavy-atom 43, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }