PC-Compounds ::= { { id { id cid 65018785 }, 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 }, element { cl, cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 14, 18, 12, 5, 6, 12, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 11, 30, 31, 32, 33, 13, 14, 15, 16, 17, 34, 18, 35, 18, 36 }, order { 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, double, single, single, double, single, double, 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 }, conformers { { x { { 24522, 10, -4 }, { 2, 10, 0 }, { 54265, 10, -4 }, { 40524, 10, -4 }, { 30524, 10, -4 }, { 47595, 10, -4 }, { 23453, 10, -4 }, { 47595, 10, -4 }, { 23453, 10, -4 }, { 40524, 10, -4 }, { 30524, 10, -4 }, { 44351, 10, -4 }, { 38263, 10, -4 }, { 28348, 10, -4 }, { 4209, 10, -3 }, { 22261, 10, -4 }, { 36002, 10, -4 }, { 26088, 10, -4 }, { 46604, 10, -4 }, { 25154, 10, -4 }, { 32128, 10, -4 }, { 50695, 10, -4 }, { 53583, 10, -4 }, { 17464, 10, -4 }, { 20353, 10, -4 }, { 53583, 10, -4 }, { 50695, 10, -4 }, { 20353, 10, -4 }, { 17464, 10, -4 }, { 45893, 10, -4 }, { 38919, 10, -4 }, { 32128, 10, -4 }, { 25154, 10, -4 }, { 48237, 10, -4 }, { 16114, 10, -4 }, { 38375, 10, -4 } }, y { { 1787, 10, -4 }, { -32558, 10, -4 }, { -2129, 10, -4 }, { 8415, 10, -4 }, { 8415, 10, -4 }, { 15486, 10, -4 }, { 15486, 10, -4 }, { 25486, 10, -4 }, { 25486, 10, -4 }, { 32558, 10, -4 }, { 32558, 10, -4 }, { -823, 10, -4 }, { -8757, 10, -4 }, { -7452, 10, -4 }, { -17996, 10, -4 }, { -15385, 10, -4 }, { -25929, 10, -4 }, { -24624, 10, -4 }, { 7206, 10, -4 }, { 5315, 10, -4 }, { 2427, 10, -4 }, { 10117, 10, -4 }, { 17091, 10, -4 }, { 17091, 10, -4 }, { 10117, 10, -4 }, { 23882, 10, -4 }, { 30856, 10, -4 }, { 30856, 10, -4 }, { 23882, 10, -4 }, { 35658, 10, -4 }, { 38546, 10, -4 }, { 38546, 10, -4 }, { 35658, 10, -4 }, { -18805, 10, -4 }, { -14576, 10, -4 }, { -31657, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17 }, aid2 { 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 272, 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 1 }, { 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 0 }, { 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 2 }, { 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 '00000371E07020000600000000000000000000000000000000003000 00000000180000010000001A02000000000D068098203000800000008802A05200000200002405 000888010002C8082032811710802100208000088D870888C08E04000000008100000800000001 020000000000000000'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 "cyclooctyl-(2,4-dichlorophenyl)methanone" }, { 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 "cyclooctyl-(2,4-dichlorophenyl)methanone" }, { 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 "cyclooctyl-(2,4-dichlorophenyl)methanone" }, { 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 "cyclooctyl-(2,4-dichlorophenyl)methanone" }, { 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 "cyclooctyl-(2,4-dichlorophenyl)methanone" }, { 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 "cyclooctyl-(2,4-dichlorophenyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H18Cl2O/c16-12-8-9-13(14(17)10-12)15(18)11-6-4 -2-1-3-5-7-11/h8-11H,1-7H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CQUHGNMTHYZDND-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.0734706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H18Cl2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "285.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCC(CCC1)C(=O)C2=C(C=C(C=C2)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCCC(CCC1)C(=O)C2=C(C=C(C=C2)Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 171, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.0734706" } }, count { heavy-atom 18, 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 } } }