PC-Compounds ::= { { id { id cid 1268142 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16 }, aid2 { 13, 3, 4, 5, 9, 6, 17, 18, 10, 12, 19, 7, 11, 8, 14, 20, 8, 21, 22, 23, 24, 25, 26, 27, 13, 28, 29, 13, 30, 31, 32, 33, 15, 16, 34, 35, 36, 37, 38 }, order { double, single, single, single, single, single, single, single, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 5, below 9, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 10, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 8, bottom 14, below 20, parity clockwise, 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 }, conformers { { x { { 81282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 63465, 10, -4 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 6892, 10, -3 }, { 3732, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 74732, 10, -4 }, { 7875, 10, -3 }, { 63509, 10, -4 }, { 57265, 10, -4 }, { 63393, 10, -4 }, { 69664, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { 15241, 10, -4 }, { -0, 10, 0 }, { -5, 10, -1 }, { -5347, 10, -4 }, { 1, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -208, 10, -4 }, { 15346, 10, -4 }, { -15346, 10, -4 }, { 10208, 10, -4 }, { -5, 10, -1 }, { -0, 10, 0 }, { -15, 10, -1 }, { -975, 10, -3 }, { -975, 10, -3 }, { -8499, 10, -4 }, { -62, 10, -2 }, { 19749, 10, -4 }, { 19749, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -1, 10, 0 }, { -162, 10, -2 }, { -1, 10, 0 }, { -6045, 10, -4 }, { 852, 10, -4 }, { 21546, 10, -4 }, { -15275, 10, -4 }, { -21546, 10, -4 }, { -15418, 10, -4 }, { 5369, 10, -4 }, { 31, 10, -2 }, { -537, 10, -3 }, { -181, 10, -2 }, { -181, 10, -2 } }, style { annotation { wedge-up, wedge-up, wedge-down }, aid1 { 2, 4, 6 }, aid2 { 9, 12, 14 } } } } } }, 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 { 364, 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 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 '00000371E07020000000000000000000000000000000000000003040 00000000000000800000001A00000000000F048080000200000000008802A05200000000002000 000008010000480000120001000000000080000801030888C08F80000000000000000000040000 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 "(4R,4aS,6R)-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahy dronaphthalen-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 "(4R,4aS,6R)-4,4a-dimethyl-6-(1-methylethenyl)-3,4,5,6,7,8- hexahydronaphthalen-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 "(4R,4aS,6R)-4,4a-dimeth yl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-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 "(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hex ahydronaphthalen-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 "(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hex ahydronaphthalen-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 "(4R,4aS,6R)-6-isopropenyl-4,4a-dimethyl-3,4,5,6,7,8-hexahy dronaphthalen-2-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/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4) 9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WTOYNNBCKUYIKC-JMSVASOKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 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 "218.167065321" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H22O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "218.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CC(=O)C=C2C1(CC(CC2)C(=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 "C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=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 { 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 "218.167065321" } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }