PC-Compounds ::= { { id { id cid 18619538 }, 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 }, element { cl, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 33, 34, 34, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 32, 10, 21, 23, 29, 71, 29, 33, 38, 35, 39, 11, 13, 20, 18, 19, 23, 11, 15, 40, 41, 42, 13, 24, 25, 26, 43, 44, 16, 17, 29, 45, 23, 46, 47, 18, 48, 49, 19, 50, 51, 52, 53, 54, 55, 22, 28, 22, 27, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 65, 33, 34, 31, 66, 32, 67, 32, 68, 35, 36, 69, 37, 37, 70, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, 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, double, 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 10, above 2, top 11, bottom 15, below 40, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 22, bottom 27, below 56, 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 }, conformers { { x { { 134747, 10, -4 }, { 90539, 10, -4 }, { 762, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 1194, 10, -2 }, { 12385, 10, -3 }, { 100288, 10, -4 }, { 612, 10, -2 }, { 862, 10, -2 }, { 90539, 10, -4 }, { 95183, 10, -4 }, { 102513, 10, -4 }, { 412, 10, -2 }, { 762, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 108106, 10, -4 }, { 100288, 10, -4 }, { 108106, 10, -4 }, { 712, 10, -2 }, { 87852, 10, -4 }, { 101985, 10, -4 }, { 88381, 10, -4 }, { 102513, 10, -4 }, { 117046, 10, -4 }, { 312, 10, -2 }, { 117046, 10, -4 }, { 126107, 10, -4 }, { 126107, 10, -4 }, { 112069, 10, -4 }, { 95183, 10, -4 }, { 114294, 10, -4 }, { 97408, 10, -4 }, { 106964, 10, -4 }, { 128955, 10, -4 }, { 126075, 10, -4 }, { 82901, 10, -4 }, { 84494, 10, -4 }, { 90539, 10, -4 }, { 105877, 10, -4 }, { 108226, 10, -4 }, { 381, 10, -2 }, { 77277, 10, -4 }, { 70374, 10, -4 }, { 47277, 10, -4 }, { 40374, 10, -4 }, { 40374, 10, -4 }, { 47277, 10, -4 }, { 62026, 10, -4 }, { 55123, 10, -4 }, { 55123, 10, -4 }, { 62026, 10, -4 }, { 95904, 10, -4 }, { 83635, 10, -4 }, { 83307, 10, -4 }, { 92069, 10, -4 }, { 9744, 10, -3 }, { 106202, 10, -4 }, { 106529, 10, -4 }, { 92926, 10, -4 }, { 84164, 10, -4 }, { 83836, 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 { { 4611, 10, -4 }, { 3379, 10, -4 }, { -22951, 10, -4 }, { -22951, 10, -4 }, { -5631, 10, -4 }, { 11499, 10, -4 }, { 30998, 10, -4 }, { -16866, 10, -4 }, { -14291, 10, -4 }, { -5631, 10, -4 }, { -1464, 10, -3 }, { -33417, 10, -4 }, { -26615, 10, -4 }, { -14291, 10, -4 }, { -5631, 10, -4 }, { -5631, 10, -4 }, { -22951, 10, -4 }, { -5631, 10, -4 }, { -22951, 10, -4 }, { -10631, 10, -4 }, { 5604, 10, -4 }, { -631, 10, -4 }, { -14291, 10, -4 }, { -40218, 10, -4 }, { -40747, 10, -4 }, { -26086, 10, -4 }, { 15354, 10, -4 }, { -15977, 10, -4 }, { -14291, 10, -4 }, { 4716, 10, -4 }, { -10839, 10, -4 }, { -423, 10, -4 }, { 18301, 10, -4 }, { 22155, 10, -4 }, { 2805, 10, -3 }, { 31904, 10, -4 }, { 34852, 10, -4 }, { 14447, 10, -4 }, { 40747, 10, -4 }, { -381, 10, -4 }, { -1602, 10, -3 }, { -2084, 10, -3 }, { -31823, 10, -4 }, { -24207, 10, -4 }, { -8922, 10, -4 }, { 475, 10, -4 }, { -351, 10, -3 }, { 475, 10, -4 }, { -351, 10, -3 }, { -25072, 10, -4 }, { -29057, 10, -4 }, { -351, 10, -3 }, { 475, 10, -4 }, { -29057, 10, -4 }, { -25072, 10, -4 }, { 9988, 10, -4 }, { -35673, 10, -4 }, { -44435, 10, -4 }, { -44763, 10, -4 }, { -44964, 10, -4 }, { -45292, 10, -4 }, { -3653, 10, -3 }, { -21869, 10, -4 }, { -21541, 10, -4 }, { -30303, 10, -4 }, { -22177, 10, -4 }, { 10916, 10, -4 }, { -1396, 10, -3 }, { 20328, 10, -4 }, { 36122, 10, -4 }, { -22951, 10, -4 }, { 40897, 10, -4 }, { 8522, 10, -4 }, { 16274, 10, -4 }, { 20371, 10, -4 }, { 39368, 10, -4 }, { 46792, 10, -4 }, { 42127, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 20, 20, 21, 22, 27, 27, 28, 30, 31, 33, 34, 35, 36 }, aid2 { 15, 22, 28, 27, 30, 33, 34, 31, 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 { 829, 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 80000580000000014000001E02000800000F1EE1982632CE83000600880225D258008208002127 000888010EEE880F2736C5B39B87702A67E611DAE807F4D0F30E00004120000A40000000824000 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)-3,5-dihydro-2H-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-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylprop yl)-3,5-dihydro-2H-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-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylprop yl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]piperidine-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-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylprop yl)-3,5-dihydro-2H-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-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylp ropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-4-carboxylic 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)-1-neopentyl-3,5-dih ydro-2H-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/C30H39ClN2O6/c1-30(2,3)18-33-17-21(16-26(34)32-13 -11-19(12-14-32)29(35)36)39-27(23-15-20(31)9-10-24(23)33)22-7-6-8-25(37-4)28(2 2)38-5/h6-10,15,19,21,27H,11-14,16-18H2,1-5H3,(H,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MINFAWHZBCFAMS-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "558.2496647" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H39ClN2O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.1" }, { 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)CN1CC(OC(C2=C1C=CC(=C2)Cl)C3=C(C(=CC=C3)OC)OC)CC(= O)N4CCC(CC4)C(=O)O" }, { 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)CN1CC(OC(C2=C1C=CC(=C2)Cl)C3=C(C(=CC=C3)OC)OC)CC(= O)N4CCC(CC4)C(=O)O" }, { 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 { 885, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "558.2496647" } }, count { heavy-atom 39, 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 } } }