PC-Compounds ::= { { id { id cid 70610862 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 17, 40, 18, 4, 5, 9, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 8, 27, 28, 29, 30, 10, 11, 14, 31, 15, 32, 13, 16, 17, 33, 14, 15, 34, 35, 18, 36, 37, 38, 39, 19, 41, 42, 43 }, order { 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 16, bottom 17, below 33, parity any, type tetrahedral } }, 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 }, conformers { { x { { 25369, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 39399, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 3403, 10, -3 }, { 2, 10, 0 }, { 48059, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 2, 10, 0 }, { 5445, 10, -3 }, { 5672, 10, -3 }, { 4825, 10, -3 } }, y { { 35, 10, -1 }, { 4, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -169, 10, -2 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -81, 10, -2 }, { -81, 10, -2 }, { 262, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 381, 10, -2 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 13, 13 }, aid2 { 10, 11, 14, 15, 16, 14, 15 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 273, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07830000000000000000000000000000000000000003060 00000000000000010000001A00000800000D04A098023200800002008802A05200000200002000 0008880100008808303280111080600024C0010888078AC8E08EC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-cyclohexylphenyl)-5-hydroxy-pentan-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-cyclohexylphenyl)-5-hydroxy-2-pentanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-cyclohexylphenyl)-5-hydroxypentan-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-cyclohexylphenyl)-5-hydroxypentan-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-cyclohexylphenyl)-5-oxidanyl-pentan-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-cyclohexylphenyl)-5-hydroxy-pentan-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H24O2/c1-13(19)11-17(12-18)16-9-7-15(8-10-16)1 4-5-3-2-4-6-14/h7-10,14,17-18H,2-6,11-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XVRNSXKQABTJIT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "260.177630004" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H24O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "260.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)CC(CO)C1=CC=C(C=C1)C2CCCCC2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)CC(CO)C1=CC=C(C=C1)C2CCCCC2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 373, 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 "260.177630004" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }