PC-Compounds ::= { { id { id cid 6850740 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 10, 18, 30, 25, 33, 7, 8, 10, 11, 6, 7, 9, 34, 10, 12, 13, 35, 36, 9, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 15, 16, 17, 21, 50, 51, 19, 52, 20, 53, 19, 20, 54, 55, 29, 56, 23, 24, 28, 26, 57, 27, 58, 26, 27, 59, 60, 31, 61, 62, 63, 64, 65, 66, 32, 67, 68, 69, 70, 71, 72, 73 }, order { double, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 7, top 8, bottom 10, below 11, parity any, type tetrahedral }, tetrahedral { center 5, above 6, top 7, bottom 9, below 34, parity any, type tetrahedral }, planar { left 28, ltop 22, lbottom 61, right 31, rtop 67, rbottom 32, parity opposite, type planar } }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 66207, 10, -4 }, { 78894, 10, -4 }, { 1403, 10, -3 }, { 8416, 10, -3 }, { 86748, 10, -4 }, { 67013, 10, -4 }, { 79382, 10, -4 }, { 98149, 10, -4 }, { 100737, 10, -4 }, { 70433, 10, -4 }, { 81572, 10, -4 }, { 57196, 10, -4 }, { 62164, 10, -4 }, { 78894, 10, -4 }, { 78894, 10, -4 }, { 87554, 10, -4 }, { 70233, 10, -4 }, { 78894, 10, -4 }, { 87554, 10, -4 }, { 70233, 10, -4 }, { 87554, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 87554, 10, -4 }, { 70233, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 86608, 10, -4 }, { 8256, 10, -3 }, { 7325, 10, -3 }, { 962, 10, -2 }, { 104089, 10, -4 }, { 106677, 10, -4 }, { 102687, 10, -4 }, { 75583, 10, -4 }, { 79967, 10, -4 }, { 8756, 10, -3 }, { 56013, 10, -4 }, { 5111, 10, -3 }, { 58379, 10, -4 }, { 67587, 10, -4 }, { 59159, 10, -4 }, { 56742, 10, -4 }, { 76773, 10, -4 }, { 72788, 10, -4 }, { 92923, 10, -4 }, { 64864, 10, -4 }, { 92923, 10, -4 }, { 64864, 10, -4 }, { 92923, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 866, 10, -3 }, { 92923, 10, -4 }, { 82184, 10, -4 }, { 67133, 10, -4 }, { 64864, 10, -4 }, { 73333, 10, -4 }, { 28059, 10, -4 }, { 2889, 10, -3 }, { 2269, 10, -3 }, { 1649, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 91354, 10, -4 }, { 10369, 10, -4 }, { 40158, 10, -4 }, { 106338, 10, -4 }, { 115997, 10, -4 }, { 109814, 10, -4 }, { 125823, 10, -4 }, { 10125, 10, -3 }, { 110909, 10, -4 }, { 100417, 10, -4 }, { 96678, 10, -4 }, { 107906, 10, -4 }, { 118561, 10, -4 }, { 40369, 10, -4 }, { 50369, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 20369, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 55369, 10, -4 }, { 70158, 10, -4 }, { 65158, 10, -4 }, { 65158, 10, -4 }, { 50158, 10, -4 }, { 55158, 10, -4 }, { 55158, 10, -4 }, { 80158, 10, -4 }, { 65369, 10, -4 }, { 5369, 10, -4 }, { 85158, 10, -4 }, { 95158, 10, -4 }, { 35158, 10, -4 }, { 109799, 10, -4 }, { 131147, 10, -4 }, { 126743, 10, -4 }, { 95364, 10, -4 }, { 99472, 10, -4 }, { 109131, 10, -4 }, { 116794, 10, -4 }, { 98283, 10, -4 }, { 9069, 10, -3 }, { 95074, 10, -4 }, { 113992, 10, -4 }, { 106723, 10, -4 }, { 10182, 10, -3 }, { 121566, 10, -4 }, { 123983, 10, -4 }, { 115555, 10, -4 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 38469, 10, -4 }, { 38469, 10, -4 }, { 22269, 10, -4 }, { 22269, 10, -4 }, { 52269, 10, -4 }, { 68258, 10, -4 }, { 68258, 10, -4 }, { 52058, 10, -4 }, { 52058, 10, -4 }, { 83258, 10, -4 }, { 68469, 10, -4 }, { 68469, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 82058, 10, -4 }, { 95158, 10, -4 }, { 101358, 10, -4 }, { 95158, 10, -4 }, { 40527, 10, -4 }, { 32058, 10, -4 }, { 29789, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 14, 14, 16, 17, 18, 18, 22, 22, 23, 24, 25, 25 }, aid2 { 11, 9, 16, 17, 19, 20, 19, 20, 23, 24, 26, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 45, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371F07830000000000000000000000000000001830000003060 C0000000000000014000001A00000000000F048098023206800004008802A05200000208002020 000888010608880C263284311A80302024C01108A80788C8C08FA000000000000000C000040000 200001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]ben zene;1,3,3-trimethylnorbornan-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-en ylbenzene;1,3,3-trimethyl-2-bicyclo[2.2.1]heptanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-pr op-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-en ylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-en yl-benzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]ben zene;1,3,3-trimethylnorbornan-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1 -3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3/b;4-3+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OBHSPPLZGYJDIK-ITDJAWRYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.29774513" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H40O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC=CC1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C1) CC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C/C=C/C1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C 1)CC=C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 355, 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 "448.29774513" } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }