PC-Compounds ::= { { id { id cid 9801640 }, 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 }, element { cl, 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, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 19, 21, 23, 17, 7, 8, 10, 15, 17, 19, 16, 24, 9, 30, 31, 11, 32, 33, 12, 34, 35, 14, 36, 37, 13, 38, 39, 15, 40, 41, 14, 16, 42, 43, 44, 18, 20, 22, 45, 23, 21, 25, 27, 26, 46, 47, 26, 48, 28, 49, 50, 29, 51, 29, 52, 53 }, order { single, single, single, double, 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, double, single, single, single, single, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 7897, 10, -3 }, { 103058, 10, -4 }, { 105284, 10, -4 }, { 54828, 10, -4 }, { 93309, 10, -4 }, { 39777, 10, -4 }, { 61063, 10, -4 }, { 58481, 10, -4 }, { 70951, 10, -4 }, { 4494, 10, -3 }, { 52246, 10, -4 }, { 77186, 10, -4 }, { 42358, 10, -4 }, { 38705, 10, -4 }, { 87074, 10, -4 }, { 36123, 10, -4 }, { 103058, 10, -4 }, { 26235, 10, -4 }, { 8897, 10, -3 }, { 110877, 10, -4 }, { 110877, 10, -4 }, { 2, 10, 0 }, { 93309, 10, -4 }, { 33542, 10, -4 }, { 119816, 10, -4 }, { 23653, 10, -4 }, { 119816, 10, -4 }, { 128877, 10, -4 }, { 128877, 10, -4 }, { 55618, 10, -4 }, { 63037, 10, -4 }, { 63772, 10, -4 }, { 62584, 10, -4 }, { 76396, 10, -4 }, { 68976, 10, -4 }, { 39495, 10, -4 }, { 46914, 10, -4 }, { 57691, 10, -4 }, { 50272, 10, -4 }, { 71741, 10, -4 }, { 79161, 10, -4 }, { 32574, 10, -4 }, { 92519, 10, -4 }, { 851, 10, -2 }, { 2397, 10, -3 }, { 13869, 10, -4 }, { 89444, 10, -4 }, { 35807, 10, -4 }, { 119745, 10, -4 }, { 19788, 10, -4 }, { 119745, 10, -4 }, { 134234, 10, -4 }, { 134234, 10, -4 } }, y { { -29415, 10, -4 }, { -4065, 10, -3 }, { -8431, 10, -4 }, { 68, 10, -4 }, { -20406, 10, -4 }, { 32832, 10, -4 }, { -775, 10, -3 }, { 9377, 10, -4 }, { -626, 10, -3 }, { -1422, 10, -4 }, { 17195, 10, -4 }, { -14078, 10, -4 }, { 15705, 10, -4 }, { 6396, 10, -4 }, { -12587, 10, -4 }, { 23523, 10, -4 }, { -1818, 10, -3 }, { 22033, 10, -4 }, { -29415, 10, -4 }, { -24415, 10, -4 }, { -34415, 10, -4 }, { 29851, 10, -4 }, { -38425, 10, -4 }, { 4065, 10, -3 }, { -19069, 10, -4 }, { 3916, 10, -3 }, { -39762, 10, -4 }, { -24207, 10, -4 }, { -34624, 10, -4 }, { -10715, 10, -4 }, { -13627, 10, -4 }, { 6144, 10, -4 }, { 14026, 10, -4 }, { -3294, 10, -4 }, { -382, 10, -4 }, { -4387, 10, -4 }, { -7299, 10, -4 }, { 20161, 10, -4 }, { 23072, 10, -4 }, { -17043, 10, -4 }, { -19955, 10, -4 }, { 5472, 10, -4 }, { -9622, 10, -4 }, { -671, 10, -3 }, { 16261, 10, -4 }, { 28927, 10, -4 }, { -43272, 10, -4 }, { 46422, 10, -4 }, { -12869, 10, -4 }, { 44007, 10, -4 }, { -45962, 10, -4 }, { -21087, 10, -4 }, { -37744, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 16, 18, 20, 20, 21, 22, 24, 25, 27, 28 }, aid2 { 16, 24, 18, 22, 21, 25, 27, 26, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 636, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B30000400000000000000000000000000000000003C40 8000040000000001C000001E02000000000C0EE19E063C8693081400A803357754008288203522 2008D8213E6CD80C26F6C4B59B84316866E611C8E98798C8A08E00000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-chloro-4-[4-[4-(2-pyridyl)-3,6-dihydro-2H-pyridin-1-yl]b utyl]-1,4-benzoxazepin-5-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-chloro-4-[4-[4-(2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl ]butyl]-1,4-benzoxazepin-5-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridi n-1-yl)butyl]-1,4-benzoxazepin-5-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl) butyl]-1,4-benzoxazepin-5-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-chloranyl-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1- yl)butyl]-1,4-benzoxazepin-5-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-chloro-4-[4-[4-(2-pyridyl)-3,6-dihydro-2H-pyridin-1-yl]b utyl]-1,4-benzoxazepin-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28) 27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11 ,13-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "URMTUEWUIGOJBW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.1557047" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H24ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 457, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.1557047" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }