PC-Compound ::= { id { id cid 70031883 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 22, 22, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 34, 16, 22, 14, 62, 20, 21, 25, 67, 25, 33, 39, 36, 40, 12, 15, 20, 19, 21, 23, 13, 25, 41, 14, 42, 43, 15, 44, 45, 46, 18, 21, 47, 19, 26, 27, 28, 20, 48, 49, 50, 51, 24, 29, 52, 24, 30, 31, 59, 60, 61, 56, 57, 58, 53, 54, 55, 33, 35, 32, 63, 34, 64, 34, 65, 36, 37, 66, 38, 38, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, 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, 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 12, above 10, top 13, bottom 25, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 15, below 44, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 18, bottom 21, below 47, parity any, type tetrahedral }, tetrahedral { center 22, above 2, top 24, bottom 29, below 52, 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 }, conformers { { x { { 12269, 10, -3 }, { 78481, 10, -4 }, { 25664, 10, -4 }, { 64143, 10, -4 }, { 72246, 10, -4 }, { 39664, 10, -4 }, { 56136, 10, -4 }, { 107342, 10, -4 }, { 111793, 10, -4 }, { 49143, 10, -4 }, { 88231, 10, -4 }, { 43265, 10, -4 }, { 33754, 10, -4 }, { 33754, 10, -4 }, { 43265, 10, -4 }, { 74143, 10, -4 }, { 87508, 10, -4 }, { 64143, 10, -4 }, { 90456, 10, -4 }, { 59143, 10, -4 }, { 78481, 10, -4 }, { 88231, 10, -4 }, { 96049, 10, -4 }, { 96049, 10, -4 }, { 46355, 10, -4 }, { 84561, 10, -4 }, { 97065, 10, -4 }, { 77953, 10, -4 }, { 90456, 10, -4 }, { 104988, 10, -4 }, { 104988, 10, -4 }, { 114049, 10, -4 }, { 100012, 10, -4 }, { 114049, 10, -4 }, { 83125, 10, -4 }, { 102237, 10, -4 }, { 85351, 10, -4 }, { 94906, 10, -4 }, { 116898, 10, -4 }, { 114018, 10, -4 }, { 49388, 10, -4 }, { 32465, 10, -4 }, { 27588, 10, -4 }, { 34724, 10, -4 }, { 40743, 10, -4 }, { 48634, 10, -4 }, { 70844, 10, -4 }, { 58316, 10, -4 }, { 65219, 10, -4 }, { 95398, 10, -4 }, { 8426, 10, -3 }, { 83847, 10, -4 }, { 7978, 10, -3 }, { 72028, 10, -4 }, { 76125, 10, -4 }, { 95238, 10, -4 }, { 10299, 10, -3 }, { 98892, 10, -4 }, { 78636, 10, -4 }, { 82733, 10, -4 }, { 90485, 10, -4 }, { 2, 10, 0 }, { 104917, 10, -4 }, { 104917, 10, -4 }, { 119406, 10, -4 }, { 77201, 10, -4 }, { 41579, 10, -4 }, { 80806, 10, -4 }, { 96286, 10, -4 }, { 118725, 10, -4 }, { 122822, 10, -4 }, { 11507, 10, -3 }, { 120062, 10, -4 }, { 115397, 10, -4 }, { 107973, 10, -4 } }, y { { 71, 10, -2 }, { 5869, 10, -4 }, { -5359, 10, -4 }, { 14179, 10, -4 }, { -19969, 10, -4 }, { 30551, 10, -4 }, { 25199, 10, -4 }, { 13989, 10, -4 }, { 33487, 10, -4 }, { 5519, 10, -4 }, { -14376, 10, -4 }, { 13609, 10, -4 }, { 10519, 10, -4 }, { 519, 10, -4 }, { -2571, 10, -4 }, { -3141, 10, -4 }, { -33681, 10, -4 }, { -3141, 10, -4 }, { -24125, 10, -4 }, { 5519, 10, -4 }, { -12151, 10, -4 }, { 8094, 10, -4 }, { -8141, 10, -4 }, { 1859, 10, -4 }, { 2312, 10, -3 }, { -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 }, { 14579, 10, -4 }, { 16584, 10, -4 }, { 9871, 10, -4 }, { -5605, 10, -4 }, { -8235, 10, -4 }, { -5671, 10, -4 }, { 2109, 10, -4 }, { -5262, 10, -4 }, { -9247, 10, -4 }, { -27869, 10, -4 }, { -23893, 10, -4 }, { 12478, 10, -4 }, { -24809, 10, -4 }, { -28906, 10, -4 }, { -36658, 10, -4 }, { -42553, 10, -4 }, { -38455, 10, -4 }, { -30703, 10, -4 }, { -41409, 10, -4 }, { -49161, 10, -4 }, { -45064, 10, -4 }, { -2837, 10, -4 }, { -19687, 10, -4 }, { 13405, 10, -4 }, { -1147, 10, -3 }, { 22817, 10, -4 }, { 36448, 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 { wedge-up, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 14, 16, 22, 23, 23, 24, 29, 29, 30, 31, 32, 33, 35, 36, 37 }, aid2 { 25, 3, 18, 29, 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 { 928, 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 8 }, { 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 2 }, { 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 '00000371F07B3C00040000000000000000000000000160000000306000 000580000000014000001E02000800000E3EE1982632CE83000600880225D25802820800212700 088801CEEE880F3736C5B3BF87702A67E611DAE807DFD1F30E00004120000A4000000082400014 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 "(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylp ropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxy-pyrrolidine-2-carboxyl ic 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 "(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylp ropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-hydroxy-2-pyrrolidinecarb oxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylp ropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxypyrrolidine-2-carboxyli c acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-1-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimeth ylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]-4-oxidanyl-pyrrol idine-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 "(2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopent yl-5H-4,1-benzoxazepin-3-yl]acetyl]-4-hydroxy-proline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C29H35ClN2O8/c1-29(2,3)15-32-20-10-9-16(30)11-19(20 )25(18-7-6-8-22(38-4)26(18)39-5)40-23(27(32)35)13-24(34)31-14-17(33)12-21(31)2 8(36)37/h6-11,17,21,23,25,33H,12-15H2,1-5H3,(H,36,37)/t17?,21-,23?,25?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "SXFMSRYPXJMRFL-VVUJQSMVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 33, 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 { 574208194, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C29H35ClN2O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5750498, 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)N3CC(CC3C(=O)O)O )C4=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(OC(C1=O)CC(=O)N3CC(C[C@H]3C(=O )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 { 126, 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 { 574208194, 10, -6 } } }, count { heavy-atom 40, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }