PC-Compounds ::= { { id { id cid 20866013 }, 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, 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, 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, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 21, 22, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 23, 15, 27, 13, 15, 10, 11, 13, 19, 22, 8, 9, 15, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 16, 38, 39, 20, 17, 40, 41, 18, 42, 43, 19, 23, 19, 44, 45, 24, 25, 22, 23, 26, 24, 46, 26, 47, 48, 28, 49, 50, 51, 52, 53 }, order { single, single, single, double, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, 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 { { 4666, 10, -3 }, { 12532, 10, -3 }, { 81923, 10, -4 }, { 116718, 10, -4 }, { 90641, 10, -4 }, { 4666, 10, -3 }, { 108, 10, -1 }, { 107961, 10, -4 }, { 99359, 10, -4 }, { 99282, 10, -4 }, { 9068, 10, -3 }, { 2, 10, 0 }, { 81962, 10, -4 }, { 29061, 10, -4 }, { 116679, 10, -4 }, { 2, 10, 0 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 73321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 6426, 10, -3 }, { 134, 10, -1 }, { 142641, 10, -4 }, { 113357, 10, -4 }, { 110059, 10, -4 }, { 114071, 10, -4 }, { 103363, 10, -4 }, { 95392, 10, -4 }, { 95278, 10, -4 }, { 103249, 10, -4 }, { 88582, 10, -4 }, { 8457, 10, -3 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 33107, 10, -4 }, { 25124, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 64188, 10, -4 }, { 78678, 10, -4 }, { 64188, 10, -4 }, { 138003, 10, -4 }, { 130033, 10, -4 }, { 13952, 10, -3 }, { 147998, 10, -4 }, { 145761, 10, -4 } }, y { { 20121, 10, -4 }, { 4712, 10, -4 }, { -20121, 10, -4 }, { 19746, 10, -4 }, { -5154, 10, -4 }, { -9879, 10, -4 }, { 4779, 10, -4 }, { -5221, 10, -4 }, { 9812, 10, -4 }, { -10188, 10, -4 }, { 4846, 10, -4 }, { 5329, 10, -4 }, { -10121, 10, -4 }, { 10467, 10, -4 }, { 9746, 10, -4 }, { -5087, 10, -4 }, { 5121, 10, -4 }, { -10226, 10, -4 }, { -4879, 10, -4 }, { -5087, 10, -4 }, { 5121, 10, -4 }, { -4879, 10, -4 }, { 10121, 10, -4 }, { -10226, 10, -4 }, { 5329, 10, -4 }, { 10467, 10, -4 }, { 9679, 10, -4 }, { 4645, 10, -4 }, { 1658, 10, -4 }, { -11055, 10, -4 }, { -4168, 10, -4 }, { 14546, 10, -4 }, { 14577, 10, -4 }, { -14922, 10, -4 }, { -14952, 10, -4 }, { 1068, 10, -3 }, { 3793, 10, -4 }, { 11166, 10, -4 }, { 4268, 10, -4 }, { 15165, 10, -4 }, { 15258, 10, -4 }, { -4027, 10, -4 }, { -10924, 10, -4 }, { -15016, 10, -4 }, { -14924, 10, -4 }, { -16426, 10, -4 }, { 845, 10, -3 }, { 16667, 10, -4 }, { 14413, 10, -4 }, { 14444, 10, -4 }, { -712, 10, -4 }, { 1525, 10, -4 }, { 10003, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 17, 17, 20, 20, 21, 21, 21, 22, 25 }, aid2 { 19, 22, 19, 23, 24, 25, 22, 23, 26, 24, 26 } } } } } }, 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 { 578, 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 4 }, { 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 '00000371E07B30000400000000000000000000000000000000003C78 81000000000000B1F000001E02000000000D0AE19E2632C8F3081400A80325F25C008280202506 200898213866D80820F2C19791862108648600C8C9873C88C08E40000040000200008000008000 040000000000000000'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 "ethyl 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperidine-4-carboxylate" }, { 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 "1-[(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)-oxomethyl]-4- piperidinecarboxylic acid ethyl ester" }, { 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 "ethyl 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperidine-4-carboxylate" }, { 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 "ethyl 1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)piperidine-4-carboxylate" }, { 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 "ethyl 1-[(9-chloranyl-5,6,7,8-tetrahydroacridin-3-yl)carbonyl]piperidine-4-carboxyl ate" }, { 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 "1-(9-chloro-5,6,7,8-tetrahydroacridine-3-carbonyl)isonipec otic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H25ClN2O3/c1-2-28-22(27)14-9-11-25(12-10-14)21 (26)15-7-8-17-19(13-15)24-18-6-4-3-5-16(18)20(17)23/h7-8,13-14H,2-6,9-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QRNHTKUTCDHEHP-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 { 42, 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 "400.1553704" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H25ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "400.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C4CCCCC4=N3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C4CCCCC4=N3)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 { 595, 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 "400.1553704" } }, count { heavy-atom 28, 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 } } }