PC-Compound ::= { id { id cid 70029862 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 36, 37, 37, 38, 39, 39, 39, 40, 40 }, aid2 { 35, 17, 20, 21, 22, 28, 69, 32, 39, 28, 36, 40, 11, 13, 21, 18, 22, 23, 12, 28, 41, 15, 42, 43, 16, 44, 45, 18, 25, 26, 27, 16, 46, 47, 48, 49, 19, 22, 50, 51, 52, 21, 53, 54, 24, 29, 55, 24, 30, 31, 56, 58, 59, 60, 61, 62, 57, 63, 64, 32, 33, 34, 65, 35, 66, 36, 37, 67, 35, 68, 38, 38, 70, 71, 40, 72, 73, 74, 75 }, order { single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, 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 22, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 20, 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 }, conformers { { x { { 113547, 10, -4 }, { 69339, 10, -4 }, { 55, 10, -1 }, { 63104, 10, -4 }, { 35, 10, -1 }, { 64078, 10, -4 }, { 5, 10, 0 }, { 68682, 10, -4 }, { 4, 10, 0 }, { 79088, 10, -4 }, { 35, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 78366, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 65, 10, -1 }, { 81313, 10, -4 }, { 55, 10, -1 }, { 79088, 10, -4 }, { 5, 10, 0 }, { 69339, 10, -4 }, { 86906, 10, -4 }, { 86906, 10, -4 }, { 87922, 10, -4 }, { 75418, 10, -4 }, { 6881, 10, -3 }, { 4, 10, 0 }, { 81313, 10, -4 }, { 95846, 10, -4 }, { 95846, 10, -4 }, { 73983, 10, -4 }, { 90869, 10, -4 }, { 104907, 10, -4 }, { 104907, 10, -4 }, { 76208, 10, -4 }, { 93094, 10, -4 }, { 85764, 10, -4 }, { 56388, 10, -4 }, { 58706, 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 }, { 56077, 10, -4 }, { 49174, 10, -4 }, { 73078, 10, -4 }, { 86095, 10, -4 }, { 70638, 10, -4 }, { 93847, 10, -4 }, { 89749, 10, -4 }, { 69494, 10, -4 }, { 73591, 10, -4 }, { 81343, 10, -4 }, { 62886, 10, -4 }, { 66983, 10, -4 }, { 95774, 10, -4 }, { 95774, 10, -4 }, { 95414, 10, -4 }, { 110264, 10, -4 }, { 288, 10, -2 }, { 99019, 10, -4 }, { 87143, 10, -4 }, { 50668, 10, -4 }, { 53051, 10, -4 }, { 57966, 10, -4 }, { 52514, 10, -4 } }, y { { 7921, 10, -4 }, { 6689, 10, -4 }, { -19641, 10, -4 }, { -19149, 10, -4 }, { 15, 10, -1 }, { 22242, 10, -4 }, { 634, 10, -3 }, { 42416, 10, -4 }, { -10981, 10, -4 }, { -13556, 10, -4 }, { -2321, 10, -4 }, { -2321, 10, -4 }, { -19641, 10, -4 }, { -32861, 10, -4 }, { -10981, 10, -4 }, { -19641, 10, -4 }, { -2321, 10, -4 }, { -23305, 10, -4 }, { -2321, 10, -4 }, { 8914, 10, -4 }, { -10981, 10, -4 }, { -1133, 10, -3 }, { -7321, 10, -4 }, { 2679, 10, -4 }, { -35808, 10, -4 }, { -42416, 10, -4 }, { -29913, 10, -4 }, { 634, 10, -3 }, { 18664, 10, -4 }, { -12667, 10, -4 }, { 8026, 10, -4 }, { 25465, 10, -4 }, { 21611, 10, -4 }, { -7529, 10, -4 }, { 2887, 10, -4 }, { 35214, 10, -4 }, { 3136, 10, -3 }, { 38162, 10, -4 }, { 29268, 10, -4 }, { 39423, 10, -4 }, { -2321, 10, -4 }, { 3785, 10, -4 }, { -2, 10, -2 }, { -25747, 10, -4 }, { -21762, 10, -4 }, { -6996, 10, -4 }, { -14966, 10, -4 }, { -21762, 10, -4 }, { -25747, 10, -4 }, { 2929, 10, -4 }, { -27048, 10, -4 }, { -23073, 10, -4 }, { 3785, 10, -4 }, { -2, 10, -2 }, { 14925, 10, -4 }, { -41732, 10, -4 }, { -23988, 10, -4 }, { -37635, 10, -4 }, { -29883, 10, -4 }, { -40589, 10, -4 }, { -48341, 10, -4 }, { -44244, 10, -4 }, { -28086, 10, -4 }, { -35838, 10, -4 }, { -18867, 10, -4 }, { 14226, 10, -4 }, { 17394, 10, -4 }, { -1065, 10, -3 }, { 15, 10, -1 }, { 33188, 10, -4 }, { 44207, 10, -4 }, { 31661, 10, -4 }, { 24042, 10, -4 }, { 45579, 10, -4 }, { 39748, 10, -4 } }, style { annotation { wavy, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 17, 20, 23, 23, 24, 29, 29, 30, 31, 32, 33, 34, 36, 37 }, aid2 { 28, 19, 55, 24, 30, 31, 32, 33, 34, 35, 36, 37, 35, 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 { 942, 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 6 }, { 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 '00000371F07B38000400000000000000000000000000000000003C6881 000580000000914000001E02000800000E3EE1982632CE83000600880225D25802820800212700 088801CEEE880F2736C5B3BF87782AE7E611DAE807DDD8F30E00004120000A4000000082400014 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-dihydro-1,4-benzodioxin-5-yl)- 1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carb oxylic 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-dihydro-1,4-benzodioxin-5-yl)- 1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-piperidin ecarboxylic 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-dihydro-1,4-benzodioxin-5-yl)- 1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carb oxylic 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-dihydro-1,4-benzodioxin-5-y l)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]pi peridine-2-carboxylic 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-dihydro-1,4-benzodioxin-5-yl)- 2-keto-1-neopentyl-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/C30H35ClN2O7/c1-30(2,3)17-33-21-11-10-18(31)15-20(2 1)26(19-7-6-9-23-27(19)39-14-13-38-23)40-24(28(33)35)16-25(34)32-12-5-4-8-22(3 2)29(36)37/h6-7,9-11,15,22,24,26H,4-5,8,12-14,16-17H2,1-3H3,(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 "NVZWLWDWJSADGJ-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 { 44, 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 { 570213279, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C30H35ClN2O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5710611, 10, -4 } }, { 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=C5C(=CC=C4)OCCO5" }, { 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=C5C(=CC=C4)OCCO5" }, { 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 { 570213279, 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 } }