PC-Compounds ::= { { id { id cid 54696205 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 18, 19, 19, 19 }, aid2 { 17, 13, 16, 33, 6, 8, 13, 6, 7, 9, 10, 11, 8, 12, 14, 20, 21, 22, 23, 24, 25, 16, 26, 17, 27, 15, 18, 28, 16, 19, 18, 29, 30, 31, 32 }, order { single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 63697, 10, -4 }, { 90094, 10, -4 }, { 60047, 10, -4 }, { 55047, 10, -4 }, { 63137, 10, -4 }, { 46957, 10, -4 }, { 50047, 10, -4 }, { 60925, 10, -4 }, { 49169, 10, -4 }, { 73291, 10, -4 }, { 36803, 10, -4 }, { 66897, 10, -4 }, { 43197, 10, -4 }, { 77102, 10, -4 }, { 80321, 10, -4 }, { 29773, 10, -4 }, { 32992, 10, -4 }, { 83764, 10, -4 }, { 65941, 10, -4 }, { 64569, 10, -4 }, { 55909, 10, -4 }, { 54185, 10, -4 }, { 45525, 10, -4 }, { 44153, 10, -4 }, { 75139, 10, -4 }, { 34955, 10, -4 }, { 45181, 10, -4 }, { 28861, 10, -4 }, { 79141, 10, -4 }, { 87895, 10, -4 }, { 88388, 10, -4 }, { 91987, 10, -4 } }, y { { 3184, 10, -4 }, { -204, 10, -2 }, { 3184, 10, -4 }, { -3079, 10, -4 }, { 1231, 10, -3 }, { 6432, 10, -4 }, { 6432, 10, -4 }, { -3079, 10, -4 }, { 204, 10, -2 }, { 204, 10, -2 }, { 8755, 10, -4 }, { 8755, 10, -4 }, { -10926, 10, -4 }, { -10926, 10, -4 }, { -8839, 10, -4 }, { 1068, 10, -4 }, { 1068, 10, -4 }, { -8839, 10, -4 }, { -16296, 10, -4 }, { 16756, 10, -4 }, { 25416, 10, -4 }, { 24044, 10, -4 }, { 24044, 10, -4 }, { 25416, 10, -4 }, { 16756, 10, -4 }, { 14673, 10, -4 }, { 14673, 10, -4 }, { -168, 10, -2 }, { -13462, 10, -4 }, { -20427, 10, -4 }, { -2092, 10, -3 }, { -12165, 10, -4 }, { 9088, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 7, 7, 8, 11, 12, 13, 14, 15, 17 }, aid2 { 6, 13, 11, 8, 12, 14, 16, 17, 15, 18, 16, 18 } } } } } }, 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 { 506, 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 2 }, { 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 1 }, { 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 0 }, { 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 '00000371C07230000400000000000000000000000001600000003040 00000000000058010000001E02000800000E0E81982032C0830002008802255250008200002127 000888010066C8082422C19391843008608400C8D9071080C00F80004020000200000000804000 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 "2-chloro-8-hydroxy-7,10,10-trimethyl-pyrido[1,2-a]indol-6- 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 "2-chloro-8-hydroxy-7,10,10-trimethyl-6-pyrido[1,2-a]indolo ne" }, { 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 "2-chloro-8-hydroxy-7,10,10-trimethylpyrido[1,2-a]indol-6-o ne" }, { 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 "2-chloro-8-hydroxy-7,10,10-trimethylpyrido[1,2-a]indol-6-o ne" }, { 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 "2-chloranyl-7,10,10-trimethyl-8-oxidanyl-pyrido[1,2-a]indo l-6-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 "2-chloro-8-hydroxy-7,10,10-trimethyl-pyrid[1,2-a]indol-6-o ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H14ClNO2/c1-8-12(18)7-13-15(2,3)10-6-9(16)4-5- 11(10)17(13)14(8)19/h4-7,18H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IYGPTHODBQXSGP-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 { 32, 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 "275.0713064" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H14ClNO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "275.73" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C2C(C3=C(N2C1=O)C=CC(=C3)Cl)(C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C2C(C3=C(N2C1=O)C=CC(=C3)Cl)(C)C)O" }, { 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 { 405, 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 "275.0713064" } }, count { heavy-atom 19, 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 3 } } }