PC-Compounds ::= { { id { id cid 54689728 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 15, 17, 14, 37, 15, 6, 7, 11, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 10, 29, 30, 31, 32, 12, 33, 34, 13, 14, 15, 16, 17, 18, 19, 20, 35, 21, 36, 21, 38, 39 }, order { double, single, 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, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 75932, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 41291, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 12673, 10, -4 }, { -17327, 10, -4 }, { 12673, 10, -4 }, { -17327, 10, -4 }, { 2673, 10, -4 }, { -2327, 10, -4 }, { 12673, 10, -4 }, { 2673, 10, -4 }, { 17673, 10, -4 }, { 12673, 10, -4 }, { -2327, 10, -4 }, { 2673, 10, -4 }, { -2327, 10, -4 }, { 2673, 10, -4 }, { -12327, 10, -4 }, { -2327, 10, -4 }, { -12327, 10, -4 }, { 302, 10, -3 }, { -17673, 10, -4 }, { -2119, 10, -4 }, { -12535, 10, -4 }, { 5773, 10, -4 }, { -7076, 10, -4 }, { -7076, 10, -4 }, { 18499, 10, -4 }, { 11597, 10, -4 }, { -3153, 10, -4 }, { 375, 10, -3 }, { 22423, 10, -4 }, { 22423, 10, -4 }, { 11597, 10, -4 }, { 18499, 10, -4 }, { -7076, 10, -4 }, { -7076, 10, -4 }, { 922, 10, -3 }, { -23873, 10, -4 }, { 15773, 10, -4 }, { 1002, 10, -4 }, { -15656, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 13, 13, 14, 16, 16, 17, 18, 19, 20 }, aid2 { 15, 17, 14, 15, 16, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 459, 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 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 3 }, { 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 '00000371E07838000000000000000000000000000000000000003060 80000000000000810000001A00000800000D04809800300E800006008802A0D208000208002020 000888010608C80C27368C311A827A20A5E01108B90788C8B08E00000000000800000000000000 100000000000000000'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 "3-(2-cyclohexylacetyl)-4-hydroxy-chromen-2-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 "3-(2-cyclohexyl-1-oxoethyl)-4-hydroxy-1-benzopyran-2-one" }, { 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 "3-(2-cyclohexylacetyl)-4-hydroxychromen-2-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 "3-(2-cyclohexylacetyl)-4-hydroxychromen-2-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 "3-(2-cyclohexylethanoyl)-4-oxidanyl-chromen-2-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 "3-(2-cyclohexylacetyl)-4-hydroxy-coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H18O4/c18-13(10-11-6-2-1-3-7-11)15-16(19)12-8- 4-5-9-14(12)21-17(15)20/h4-5,8-9,11,19H,1-3,6-7,10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SVCSEACFHNYQRG-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 { 44, 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 "286.12050905" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H18O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)CC(=O)C2=C(C3=CC=CC=C3OC2=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(CC1)CC(=O)C2=C(C3=CC=CC=C3OC2=O)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 { 636, 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 "286.12050905" } }, count { heavy-atom 21, 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 } } }