PC-Compounds ::= { { id { id cid 44202341 }, 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 { o, o, o, o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 14, 23, 15, 21, 26, 70, 38, 75, 38, 16, 18, 21, 15, 24, 54, 17, 28, 31, 11, 12, 15, 39, 12, 40, 41, 42, 43, 14, 16, 19, 44, 17, 45, 46, 47, 48, 49, 26, 27, 50, 51, 52, 53, 22, 23, 25, 22, 55, 56, 29, 25, 30, 57, 58, 59, 60, 61, 62, 32, 63, 64, 30, 65, 66, 67, 68, 69, 33, 34, 35, 71, 36, 72, 37, 73, 37, 74, 38 }, order { 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 14, top 19, bottom 16, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 17, bottom 13, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 7, top 27, bottom 26, below 50, 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 { { 92915, 10, -4 }, { 8608, 10, -3 }, { 131557, 10, -4 }, { 137293, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 119972, 10, -4 }, { 103125, 10, -4 }, { 77331, 10, -4 }, { 97264, 10, -4 }, { 9388, 10, -3 }, { 103722, 10, -4 }, { 102312, 10, -4 }, { 94651, 10, -4 }, { 9549, 10, -3 }, { 112312, 10, -4 }, { 85991, 10, -4 }, { 128633, 10, -4 }, { 98892, 10, -4 }, { 107312, 10, -4 }, { 121709, 10, -4 }, { 116709, 10, -4 }, { 97915, 10, -4 }, { 101351, 10, -4 }, { 109279, 10, -4 }, { 128633, 10, -4 }, { 137293, 10, -4 }, { 68671, 10, -4 }, { 89833, 10, -4 }, { 91563, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 91086, 10, -4 }, { 8777, 10, -3 }, { 93904, 10, -4 }, { 105865, 10, -4 }, { 109079, 10, -4 }, { 96323, 10, -4 }, { 89032, 10, -4 }, { 117492, 10, -4 }, { 110534, 10, -4 }, { 89976, 10, -4 }, { 82006, 10, -4 }, { 128633, 10, -4 }, { 104718, 10, -4 }, { 96771, 10, -4 }, { 93066, 10, -4 }, { 10896, 10, -3 }, { 117069, 10, -4 }, { 122742, 10, -4 }, { 115129, 10, -4 }, { 126512, 10, -4 }, { 122527, 10, -4 }, { 134193, 10, -4 }, { 142662, 10, -4 }, { 140393, 10, -4 }, { 72656, 10, -4 }, { 64685, 10, -4 }, { 84032, 10, -4 }, { 86798, 10, -4 }, { 71131, 10, -4 }, { 77331, 10, -4 }, { 83531, 10, -4 }, { 137293, 10, -4 }, { 5135, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { 14284, 10, -4 }, { -27697, 10, -4 }, { 12548, 10, -4 }, { 44132, 10, -4 }, { 14132, 10, -4 }, { -868, 10, -4 }, { 24132, 10, -4 }, { -24623, 10, -4 }, { 24132, 10, -4 }, { -40922, 10, -4 }, { -50332, 10, -4 }, { -48558, 10, -4 }, { 3056, 10, -3 }, { 24132, 10, -4 }, { -31081, 10, -4 }, { 3056, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 39957, 10, -4 }, { 2204, 10, -4 }, { 14284, 10, -4 }, { 5624, 10, -4 }, { 5624, 10, -4 }, { -14782, 10, -4 }, { -8025, 10, -4 }, { 39132, 10, -4 }, { 24132, 10, -4 }, { 29132, 10, -4 }, { -948, 10, -4 }, { -1122, 10, -3 }, { 14132, 10, -4 }, { 24132, 10, -4 }, { 29132, 10, -4 }, { 14132, 10, -4 }, { 24132, 10, -4 }, { 9132, 10, -4 }, { 14132, 10, -4 }, { 9132, 10, -4 }, { -40406, 10, -4 }, { -49279, 10, -4 }, { -56532, 10, -4 }, { -54376, 10, -4 }, { -45437, 10, -4 }, { 32165, 10, -4 }, { 21512, 10, -4 }, { 33967, 10, -4 }, { 365, 10, -2 }, { 33882, 10, -4 }, { 33882, 10, -4 }, { 22932, 10, -4 }, { 42078, 10, -4 }, { 45783, 10, -4 }, { 37836, 10, -4 }, { -26721, 10, -4 }, { -566, 10, -4 }, { 4194, 10, -4 }, { -10078, 10, -4 }, { 44958, 10, -4 }, { 38056, 10, -4 }, { 18763, 10, -4 }, { 21032, 10, -4 }, { 29502, 10, -4 }, { 33882, 10, -4 }, { 33882, 10, -4 }, { 124, 10, -3 }, { -15186, 10, -4 }, { 14132, 10, -4 }, { 7932, 10, -4 }, { 14132, 10, -4 }, { 50332, 10, -4 }, { 35332, 10, -4 }, { 11032, 10, -4 }, { 27232, 10, -4 }, { 2932, 10, -4 }, { 11032, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 18, 20, 20, 23, 24, 24, 29, 32, 32, 33, 34, 35, 36 }, aid2 { 19, 17, 27, 23, 25, 29, 25, 30, 30, 33, 34, 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 { 827, 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 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 9 }, { 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 '00000371F07B38000000000000000000000018000000000000003060 00000000000058014000001E00100800000D3CE1980632CE83C00600880225D258008208002522 000888010E6CC80E3632C4B59B877928E6D611D8F987BAC9B09E40400040000800008080008000 100000000000000000'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 "4-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5-[(1S)-2-hydro xy-1-methyl-ethyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]met hyl-methyl-amino]methyl]benzoic 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 "4-[[[(2R,3S)-9-[[cyclopropyl(oxo)methyl]amino]-5-[(2S)-1-h ydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]met hyl-methylamino]methyl]benzoic 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 "4-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5 -[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benz oxazonin-2-yl]methyl-methylamino]methyl]benzoic 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 "4-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5-[(2S)-1-hydro xypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl- methylamino]methyl]benzoic 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 "4-[[[(2R,3S)-9-(cyclopropylcarbonylamino)-3-methyl-6-oxida nylidene-5-[(2S)-1-oxidanylpropan-2-yl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2- yl]methyl-methyl-amino]methyl]benzoic 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 "4-[[[(2R,3S)-9-(cyclopropanecarbonylamino)-5-[(1S)-2-hydro xy-1-methyl-ethyl]-6-keto-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]me thyl-methyl-amino]methyl]benzoic 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/C29H37N3O6/c1-18-14-32(19(2)17-33)27(34)13-23-12- 24(30-28(35)21-8-9-21)10-11-25(23)38-26(18)16-31(3)15-20-4-6-22(7-5-20)29(36)3 7/h4-7,10-12,18-19,21,26,33H,8-9,13-17H2,1-3H3,(H,30,35)(H,36,37)/t18-,19-,26- /m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RHIGXZRNAAHAOD-DGUDUIIESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 1, 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 "523.26823591" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H37N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)OC1CN(C)CC4=CC=C(C=C 4)C(=O)O)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 "C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)C3CC3)O[C@H]1CN(C)CC4= CC=C(C=C4)C(=O)O)[C@@H](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 { 119, 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 "523.26823591" } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }