PC-Compounds ::= { { id { id cid 11084068 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 4, 25, 3, 5, 8, 12, 4, 13, 14, 6, 15, 7, 16, 17, 7, 9, 18, 10, 11, 19, 20, 21, 22, 23, 24, 26, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 8, bottom 5, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 6, below 15, 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 }, conformers { { x { { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 48059, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 3403, 10, -3 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 5672, 10, -3 }, { 3649, 10, -3 }, { 4269, 10, -3 }, { 4889, 10, -3 }, { 5445, 10, -3 }, { 5672, 10, -3 }, { 4825, 10, -3 }, { 2, 10, 0 }, { 3403, 10, -3 }, { 2866, 10, -3 } }, y { { -125, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 106, 10, -2 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { -137, 10, -2 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { -106, 10, -2 }, { -225, 10, -2 }, { -287, 10, -2 }, { -225, 10, -2 }, { 17131, 10, -4 }, { 256, 10, -2 }, { 27869, 10, -4 }, { -94, 10, -2 }, { 287, 10, -2 }, { 194, 10, -2 } }, style { annotation { wedge-up, wavy }, aid1 { 2, 4 }, aid2 { 8, 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 { 191, 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 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 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 '00000371E07020000000000000000000000000000000000000002000 00000000000000000000001A00000800000D14A080020200000002008002204200000000002000 000008000000080014020001000050000480000810038080000E00000000000000000000000000 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 "(5S)-5-isopropenyl-2-methyl-cyclohex-2-en-1-ol" }, { 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 "(5S)-2-methyl-5-(1-methylethenyl)-1-cyclohex-2-enol" }, { 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 "(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol" }, { 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 "(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol" }, { 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 "(5S)-2-methyl-5-prop-1-en-2-yl-cyclohex-2-en-1-ol" }, { 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 "(5S)-5-isopropenyl-2-methyl-cyclohex-2-en-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6 H2,2-3H3/t9-,10?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BAVONGHXFVOKBV-RGURZIINSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 21, 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 "152.120115130" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H16O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "152.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CCC(CC1O)C(=C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC[C@@H](CC1O)C(=C)C" }, { 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 { 202, 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 "152.120115130" } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }