PC-Compound ::= { id { id cid 70031944 }, 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, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 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, 33, 35, 35, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 34, 17, 22, 20, 21, 28, 69, 28, 33, 39, 36, 40, 11, 13, 20, 18, 21, 23, 12, 28, 41, 14, 42, 43, 16, 44, 45, 16, 46, 47, 18, 25, 26, 27, 48, 49, 19, 21, 50, 51, 52, 20, 53, 54, 24, 29, 55, 24, 30, 31, 56, 57, 58, 59, 60, 61, 62, 63, 64, 33, 35, 32, 65, 34, 66, 34, 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 9, top 12, bottom 28, below 41, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 21, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 2, top 29, bottom 24, below 55, 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, 73, 74, 75, 76, 77 }, conformers { { x { { 113547, 10, -4 }, { 69339, 10, -4 }, { 55, 10, -1 }, { 63104, 10, -4 }, { 35, 10, -1 }, { 5, 10, 0 }, { 982, 10, -2 }, { 10265, 10, -3 }, { 4, 10, 0 }, { 79088, 10, -4 }, { 35, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 78366, 10, -4 }, { 25, 10, -1 }, { 65, 10, -1 }, { 81313, 10, -4 }, { 55, 10, -1 }, { 5, 10, 0 }, { 69339, 10, -4 }, { 79088, 10, -4 }, { 86906, 10, -4 }, { 86906, 10, -4 }, { 75418, 10, -4 }, { 87922, 10, -4 }, { 6881, 10, -3 }, { 4, 10, 0 }, { 81313, 10, -4 }, { 95846, 10, -4 }, { 95846, 10, -4 }, { 104907, 10, -4 }, { 90869, 10, -4 }, { 104907, 10, -4 }, { 73983, 10, -4 }, { 93094, 10, -4 }, { 76208, 10, -4 }, { 85764, 10, -4 }, { 107755, 10, -4 }, { 104875, 10, -4 }, { 412, 10, -2 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 61701, 10, -4 }, { 86256, 10, -4 }, { 75118, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 73078, 10, -4 }, { 69494, 10, -4 }, { 73591, 10, -4 }, { 81343, 10, -4 }, { 86095, 10, -4 }, { 93847, 10, -4 }, { 89749, 10, -4 }, { 70638, 10, -4 }, { 62886, 10, -4 }, { 66983, 10, -4 }, { 95774, 10, -4 }, { 95774, 10, -4 }, { 110264, 10, -4 }, { 68058, 10, -4 }, { 381, 10, -2 }, { 71663, 10, -4 }, { 87143, 10, -4 }, { 109583, 10, -4 }, { 11368, 10, -3 }, { 105928, 10, -4 }, { 11092, 10, -3 }, { 106255, 10, -4 }, { 98831, 10, -4 } }, y { { 71, 10, -2 }, { 5869, 10, -4 }, { 14179, 10, -4 }, { -19969, 10, -4 }, { 315, 10, -2 }, { 2284, 10, -3 }, { 13989, 10, -4 }, { 33487, 10, -4 }, { 5519, 10, -4 }, { -14376, 10, -4 }, { 14179, 10, -4 }, { 14179, 10, -4 }, { -3141, 10, -4 }, { 5519, 10, -4 }, { -33681, 10, -4 }, { -3141, 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 }, { 20791, 10, -4 }, { 2067, 10, -4 }, { 24645, 10, -4 }, { 3054, 10, -3 }, { 34394, 10, -4 }, { 37342, 10, -4 }, { 16936, 10, -4 }, { 43237, 10, -4 }, { 14179, 10, -4 }, { 20285, 10, -4 }, { 163, 10, -2 }, { -9247, 10, -4 }, { -5262, 10, -4 }, { 9504, 10, -4 }, { 1534, 10, -4 }, { -5262, 10, -4 }, { -9247, 10, -4 }, { 2109, 10, -4 }, { -27869, 10, -4 }, { -23893, 10, -4 }, { -5262, 10, -4 }, { -9247, 10, -4 }, { 14104, 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 }, { 36869, 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, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 17, 22, 23, 23, 24, 29, 29, 30, 31, 32, 33, 35, 36, 37 }, aid2 { 28, 19, 55, 24, 30, 31, 33, 35, 32, 34, 34, 36, 37, 38, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 911, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07B38000400000000000000000000000000000000003C6080 000580000000014000001E02000800000E3EE1982632CE83000600880225D25802820800212700 088801CEEE880F2736C5B3BF87702A67E611DAE807DDD8F30E00004120000A4000000082400014 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimeth ylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimeth ylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-piperidinecarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimeth ylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dim ethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-2-ca rboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neop entyl-5H-4,1-benzoxazepin-3-yl]acetyl]pipecolinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C30H37ClN2O7/c1-30(2,3)17-33-21-13-12-18(31)15-20(2 1)26(19-9-8-11-23(38-4)27(19)39-5)40-24(28(33)35)16-25(34)32-14-7-6-10-22(32)2 9(36)37/h8-9,11-13,15,22,24,26H,6-7,10,14,16-17H2,1-5H3,(H,36,37)/t22?,24-,26- /m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "VWZINHWGPSWZQF-MMOCMJAISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 572228929, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C30H37ClN2O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 57307698, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCCC3C(=O)O)C 4=C(C(=CC=C4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CCCCC 3C(=O)O)C4=C(C(=CC=C4)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 572228929, 10, -6 } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }