PC-Compounds ::= { { id { id cid 5315941 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18 }, aid2 { 14, 4, 6, 19, 20, 5, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 18, 47, 48 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 17, ltop 15, lbottom 47, right 18, rtop 16, rbottom 48, parity same, type planar } }, 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 }, conformers { { x { { 80918, 10, -4 }, { 5135, 10, -3 }, { 74152, 10, -4 }, { 5135, 10, -3 }, { 64493, 10, -4 }, { 6001, 10, -3 }, { 82813, 10, -4 }, { 4269, 10, -3 }, { 61905, 10, -4 }, { 68671, 10, -4 }, { 85401, 10, -4 }, { 3403, 10, -3 }, { 52246, 10, -4 }, { 7833, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 71052, 10, -4 }, { 78537, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 66098, 10, -4 }, { 58505, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 84417, 10, -4 }, { 89013, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 62445, 10, -4 }, { 68082, 10, -4 }, { 64287, 10, -4 }, { 71771, 10, -4 }, { 9102, 10, -3 }, { 88957, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 48305, 10, -4 }, { 55602, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 46198, 10, -4 }, { 3848, 10, -3 }, { 2, 10, 0 }, { 3403, 10, -3 } }, y { { 24224, 10, -4 }, { 11976, 10, -4 }, { -7166, 10, -4 }, { 1976, 10, -4 }, { -4578, 10, -4 }, { 16976, 10, -4 }, { -2166, 10, -4 }, { -3024, 10, -4 }, { -14237, 10, -4 }, { 11976, 10, -4 }, { 7493, 10, -4 }, { 1976, 10, -4 }, { -16825, 10, -4 }, { 14564, 10, -4 }, { -3024, 10, -4 }, { -13024, 10, -4 }, { -13024, 10, -4 }, { -18024, 10, -4 }, { 17802, 10, -4 }, { 109, 10, -2 }, { -12535, 10, -4 }, { -1155, 10, -3 }, { -385, 10, -3 }, { 3053, 10, -4 }, { 1411, 10, -4 }, { -2973, 10, -4 }, { 21726, 10, -4 }, { 21726, 10, -4 }, { -8155, 10, -4 }, { -2166, 10, -4 }, { -7773, 10, -4 }, { -7773, 10, -4 }, { -20413, 10, -4 }, { -14777, 10, -4 }, { 7592, 10, -4 }, { 6607, 10, -4 }, { 4873, 10, -4 }, { 12572, 10, -4 }, { 6726, 10, -4 }, { 6726, 10, -4 }, { -21612, 10, -4 }, { -22038, 10, -4 }, { 2802, 10, -4 }, { -41, 10, -2 }, { -7912, 10, -4 }, { -8472, 10, -4 }, { -16124, 10, -4 }, { -24224, 10, -4 } } } } } }, 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 { 208, 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 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 '00000371E07820000000000000000000000000000000000000000000 00000000000000000000001A000000000008048080000000000000008800A05200000000002000 000808010000080000120001000000000080000800030888808000000000000000000000000000 000000000000000000'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 "(9Z)-cycloheptadec-9-en-1-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 "(9Z)-1-cycloheptadec-9-enone" }, { 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 "(9Z)-cycloheptadec-9-en-1-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 "(9Z)-cycloheptadec-9-en-1-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 "(9Z)-cycloheptadec-9-en-1-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 "(9Z)-cycloheptadec-9-en-1-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/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-1 4-16-17/h1-2H,3-16H2/b2-1-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZKVZSBSZTMPBQR-UPHRSURJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 61, 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 "250.229665576" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H30O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "250.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCC=CCCCCCCCC(=O)CCC1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC/C=C\CCCCCCCC(=O)CCC1" }, { 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 { 171, 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 "250.229665576" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }