PC-Compounds ::= { { id { id cid 70036098 }, 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, 81, 82, 83, 84 }, 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, 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, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 27, 15, 16, 17, 63, 21, 28, 38, 29, 31, 43, 45, 84, 45, 13, 14, 21, 29, 34, 66, 13, 17, 18, 19, 46, 47, 20, 24, 21, 22, 48, 20, 23, 49, 50, 51, 52, 53, 54, 55, 56, 57, 25, 29, 58, 59, 28, 30, 26, 60, 27, 61, 27, 62, 31, 32, 64, 33, 33, 65, 67, 35, 36, 39, 42, 40, 68, 39, 40, 41, 70, 71, 72, 69, 73, 44, 74, 75, 76, 77, 78, 79, 80, 81, 45, 82, 83 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 2, top 21, bottom 22, below 48, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 20, bottom 23, below 49, 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, 81, 82, 83, 84 }, conformers { { x { { 141647, 10, -4 }, { 97439, 10, -4 }, { 11032, 10, -3 }, { 91204, 10, -4 }, { 1263, 10, -2 }, { 831, 10, -2 }, { 13075, 10, -3 }, { 231, 10, -2 }, { 381, 10, -2 }, { 107188, 10, -4 }, { 681, 10, -2 }, { 106466, 10, -4 }, { 109413, 10, -4 }, { 115006, 10, -4 }, { 931, 10, -2 }, { 107188, 10, -4 }, { 103518, 10, -4 }, { 116022, 10, -4 }, { 9691, 10, -3 }, { 115006, 10, -4 }, { 97439, 10, -4 }, { 831, 10, -2 }, { 109413, 10, -4 }, { 123946, 10, -4 }, { 123946, 10, -4 }, { 133007, 10, -4 }, { 133007, 10, -4 }, { 118969, 10, -4 }, { 781, 10, -2 }, { 102083, 10, -4 }, { 121194, 10, -4 }, { 104308, 10, -4 }, { 113864, 10, -4 }, { 631, 10, -2 }, { 681, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 135855, 10, -4 }, { 631, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { 781, 10, -2 }, { 132975, 10, -4 }, { 381, 10, -2 }, { 331, 10, -2 }, { 114356, 10, -4 }, { 103218, 10, -4 }, { 89801, 10, -4 }, { 102804, 10, -4 }, { 98001, 10, -4 }, { 99775, 10, -4 }, { 114195, 10, -4 }, { 121947, 10, -4 }, { 117849, 10, -4 }, { 98738, 10, -4 }, { 90986, 10, -4 }, { 95083, 10, -4 }, { 77274, 10, -4 }, { 84177, 10, -4 }, { 123874, 10, -4 }, { 123874, 10, -4 }, { 138364, 10, -4 }, { 108493, 10, -4 }, { 96158, 10, -4 }, { 99763, 10, -4 }, { 65, 10, -1 }, { 115243, 10, -4 }, { 5, 10, 0 }, { 662, 10, -2 }, { 137683, 10, -4 }, { 14178, 10, -3 }, { 134028, 10, -4 }, { 419, 10, -2 }, { 53926, 10, -4 }, { 47023, 10, -4 }, { 781, 10, -2 }, { 843, 10, -2 }, { 781, 10, -2 }, { 13902, 10, -3 }, { 134355, 10, -4 }, { 126931, 10, -4 }, { 32274, 10, -4 }, { 39177, 10, -4 }, { 2, 10, 0 } }, y { { 6606, 10, -4 }, { 5374, 10, -4 }, { -51062, 10, -4 }, { -20464, 10, -4 }, { 13494, 10, -4 }, { 13685, 10, -4 }, { 32993, 10, -4 }, { 48326, 10, -4 }, { 56986, 10, -4 }, { -1487, 10, -3 }, { 5025, 10, -4 }, { -34175, 10, -4 }, { -2462, 10, -3 }, { -8636, 10, -4 }, { -3636, 10, -4 }, { 7599, 10, -4 }, { -43731, 10, -4 }, { -37122, 10, -4 }, { -31228, 10, -4 }, { 1364, 10, -4 }, { -12645, 10, -4 }, { -3636, 10, -4 }, { 17349, 10, -4 }, { -13982, 10, -4 }, { 6711, 10, -4 }, { -8844, 10, -4 }, { 1573, 10, -4 }, { 20296, 10, -4 }, { 5025, 10, -4 }, { 2415, 10, -3 }, { 30046, 10, -4 }, { 339, 10, -2 }, { 36847, 10, -4 }, { 13685, 10, -4 }, { 22345, 10, -4 }, { 13685, 10, -4 }, { 31006, 10, -4 }, { 16442, 10, -4 }, { 31006, 10, -4 }, { 22345, 10, -4 }, { 39666, 10, -4 }, { 22345, 10, -4 }, { 42742, 10, -4 }, { 39666, 10, -4 }, { 48326, 10, -4 }, { -28363, 10, -4 }, { -24388, 10, -4 }, { 1614, 10, -4 }, { 11983, 10, -4 }, { -40903, 10, -4 }, { -48674, 10, -4 }, { -43047, 10, -4 }, { -3895, 10, -3 }, { -31198, 10, -4 }, { -25303, 10, -4 }, { -294, 10, -2 }, { -37152, 10, -4 }, { -5756, 10, -4 }, { -9741, 10, -4 }, { -20182, 10, -4 }, { 12911, 10, -4 }, { -11964, 10, -4 }, { -56986, 10, -4 }, { 22323, 10, -4 }, { 38117, 10, -4 }, { -345, 10, -4 }, { 42892, 10, -4 }, { 8316, 10, -4 }, { 36375, 10, -4 }, { 10518, 10, -4 }, { 1827, 10, -3 }, { 22367, 10, -4 }, { 22345, 10, -4 }, { 41786, 10, -4 }, { 45771, 10, -4 }, { 16145, 10, -4 }, { 22345, 10, -4 }, { 28545, 10, -4 }, { 41363, 10, -4 }, { 48787, 10, -4 }, { 44122, 10, -4 }, { 37545, 10, -4 }, { 3356, 10, -3 }, { 53695, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 20, 23, 23, 24, 25, 26, 28, 30, 31, 32, 34, 34, 35, 36, 37, 37 }, aid2 { 20, 24, 22, 23, 25, 28, 30, 26, 27, 27, 31, 32, 33, 33, 35, 36, 39, 40, 39, 40 } } } } } }, 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 { 101, 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 8 }, { 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 3 }, { 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 12 }, { 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 '00000371F07F3C000400000000000000000000000000000000003060 C0000580000000015000001E02100800000E1EE1982632CE83C00600880225D258028208002127 000888014EEE880F3736C5B39F87702A67F611DAE807DDD8F38E08004320000A40001000864000 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 "3-[4-[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2, 2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methyl-pheny l]propanoic 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 "3-[4-[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2, 2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-3-methylph enyl]propanoic 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 "3-[4-[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2, 2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methyl phenyl]propanoic 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 "3-[4-[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2, 2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl] propanoic 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 "3-[4-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimeth yl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]- 3-methyl-phenyl]propanoic 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 "3-[4-[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2, 2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methyl-phen yl]propionic 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/C34H39ClN2O8/c1-20-15-21(10-14-30(40)41)9-12-25(2 0)36-29(39)17-28-33(42)37(18-34(2,3)19-38)26-13-11-22(35)16-24(26)31(45-28)23- 7-6-8-27(43-4)32(23)44-5/h6-9,11-13,15-16,28,31,38H,10,14,17-19H2,1-5H3,(H,36, 39)(H,40,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CBCAPPRRFGSLNP-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 { 45, 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 "638.2394939" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H39ClN2O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "639.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)CCC(=O)O)NC(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C (O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)CCC(=O)O)NC(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C (O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)CO" }, { 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 { 135, 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 "638.2394939" } }, count { heavy-atom 45, 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 } } }