PC-Compounds ::= { { id { id cid 148189 }, 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 { o, o, 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, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18 }, aid2 { 7, 29, 10, 17, 36, 5, 6, 7, 8, 6, 19, 20, 21, 22, 10, 11, 9, 13, 12, 14, 12, 23, 24, 25, 15, 26, 27, 28, 16, 17, 16, 30, 18, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 10, bottom 4, below 11, parity counterclockwise, 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 }, conformers { { x { { 77221, 10, -4 }, { 75881, 10, -4 }, { 26067, 10, -4 }, { 58561, 10, -4 }, { 63561, 10, -4 }, { 53561, 10, -4 }, { 67221, 10, -4 }, { 499, 10, -2 }, { 499, 10, -2 }, { 67221, 10, -4 }, { 72221, 10, -4 }, { 58561, 10, -4 }, { 4124, 10, -3 }, { 4253, 10, -3 }, { 56469, 10, -4 }, { 46581, 10, -4 }, { 32745, 10, -4 }, { 41581, 10, -4 }, { 64637, 10, -4 }, { 69387, 10, -4 }, { 47735, 10, -4 }, { 52484, 10, -4 }, { 66852, 10, -4 }, { 75321, 10, -4 }, { 7759, 10, -3 }, { 3814, 10, -3 }, { 35871, 10, -4 }, { 4434, 10, -3 }, { 80321, 10, -4 }, { 60609, 10, -4 }, { 27482, 10, -4 }, { 35058, 10, -4 }, { 46951, 10, -4 }, { 38481, 10, -4 }, { 36212, 10, -4 }, { 2, 10, 0 } }, y { { -10374, 10, -4 }, { 4626, 10, -4 }, { 11677, 10, -4 }, { -15374, 10, -4 }, { -24035, 10, -4 }, { -24035, 10, -4 }, { -10374, 10, -4 }, { -10374, 10, -4 }, { -374, 10, -4 }, { -374, 10, -4 }, { -19035, 10, -4 }, { 4626, 10, -4 }, { -15374, 10, -4 }, { 6296, 10, -4 }, { 14344, 10, -4 }, { 15374, 10, -4 }, { 4234, 10, -4 }, { 24035, 10, -4 }, { -3014, 10, -3 }, { -21914, 10, -4 }, { -21914, 10, -4 }, { -3014, 10, -3 }, { -22135, 10, -4 }, { -24404, 10, -4 }, { -15935, 10, -4 }, { -10005, 10, -4 }, { -18474, 10, -4 }, { -20744, 10, -4 }, { -15744, 10, -4 }, { 18958, 10, -4 }, { 958, 10, -4 }, { -1518, 10, -4 }, { 27135, 10, -4 }, { 29404, 10, -4 }, { 20935, 10, -4 }, { 10399, 10, -4 } }, style { annotation { wedge-down }, aid1 { 7 }, aid2 { 1 } } } } } }, 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 { 558, 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 3 }, { 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 2 }, { 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 1 }, { 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 '00000371E07030000000000000000000000018000001000000002000 00000000000040000000001A00000800000E44A080020200000002008802A05200020000002000 0000080140004808141200000000500004C00008918388C4E00F80000000000000000000000000 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 "(5'R)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7 '-trimethyl-spiro[cyclopropane-1,6'-indene]-4'-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 "(5'R)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethyl-4 '-spiro[cyclopropane-1,6'-indene]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 "(5'R)-5'-hydroxy-1'-(hydroxymethyl)- 2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'- 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 "(5'R)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7 '-trimethylspiro[cyclopropane-1,6'-indene]-4'-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 "(5'R)-1'-(hydroxymethyl)-2',5',7'-trimethyl-5 '-oxidanyl-spiro[cyclopropane-1,6'-indene]-4'-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 "(5'R)-5'-hydroxy-2',5',7'-trimethyl-1 '-methylol-spiro[cyclopropane-1,6'-indene]-4'-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/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14( 3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NICJCIQSJJKZAH-AWEZNQCLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -2, 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 "246.125594432" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H18O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "246.30" }, { 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(C2=C(C3(CC3)C(C(=O)C2=C1)(C)O)C)CO" }, { 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(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CO" }, { 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 { 575, 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 "246.125594432" } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }