PC-Compound ::= { 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, 47, 48, 49, 44, 45, 46, 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 { { 6991, 10, -3 }, { 84507, 10, -4 }, { 1403, 10, -3 }, { 89818, 10, -4 }, { 92407, 10, -4 }, { 67498, 10, -4 }, { 85041, 10, -4 }, { 108138, 10, -4 }, { 110726, 10, -4 }, { 72498, 10, -4 }, { 8723, 10, -3 }, { 61205, 10, -4 }, { 58162, 10, -4 }, { 84507, 10, -4 }, { 84507, 10, -4 }, { 75846, 10, -4 }, { 93167, 10, -4 }, { 84507, 10, -4 }, { 75846, 10, -4 }, { 93167, 10, -4 }, { 93167, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 93167, 10, -4 }, { 75846, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 92478, 10, -4 }, { 88219, 10, -4 }, { 78909, 10, -4 }, { 106017, 10, -4 }, { 114051, 10, -4 }, { 116639, 10, -4 }, { 112847, 10, -4 }, { 81242, 10, -4 }, { 85626, 10, -4 }, { 93219, 10, -4 }, { 5594, 10, -3 }, { 52374, 10, -4 }, { 60384, 10, -4 }, { 66023, 10, -4 }, { 57303, 10, -4 }, { 56386, 10, -4 }, { 82386, 10, -4 }, { 78401, 10, -4 }, { 70477, 10, -4 }, { 98536, 10, -4 }, { 70477, 10, -4 }, { 98536, 10, -4 }, { 98536, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 866, 10, -3 }, { 98536, 10, -4 }, { 87798, 10, -4 }, { 72746, 10, -4 }, { 70477, 10, -4 }, { 78946, 10, -4 }, { 28059, 10, -4 }, { 2889, 10, -3 }, { 2269, 10, -3 }, { 1649, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 0, 10, 0 }, { 78322, 10, -4 }, { 42796, 10, -4 }, { 19659, 10, -4 }, { 29318, 10, -4 }, { 1832, 10, -3 }, { 39145, 10, -4 }, { 12071, 10, -4 }, { 2173, 10, -3 }, { 9659, 10, -4 }, { 1, 10, 0 }, { 26091, 10, -4 }, { 14736, 10, -4 }, { 108322, 10, -4 }, { 118322, 10, -4 }, { 103322, 10, -4 }, { 103322, 10, -4 }, { 88322, 10, -4 }, { 93322, 10, -4 }, { 93322, 10, -4 }, { 123322, 10, -4 }, { 72796, 10, -4 }, { 67796, 10, -4 }, { 67796, 10, -4 }, { 52796, 10, -4 }, { 57796, 10, -4 }, { 57796, 10, -4 }, { 82796, 10, -4 }, { 133322, 10, -4 }, { 73322, 10, -4 }, { 87796, 10, -4 }, { 97796, 10, -4 }, { 37796, 10, -4 }, { 23119, 10, -4 }, { 44468, 10, -4 }, { 40064, 10, -4 }, { 6245, 10, -4 }, { 10207, 10, -4 }, { 19866, 10, -4 }, { 27556, 10, -4 }, { 11605, 10, -4 }, { 4011, 10, -4 }, { 8395, 10, -4 }, { 20524, 10, -4 }, { 12514, 10, -4 }, { 8948, 10, -4 }, { 29993, 10, -4 }, { 30909, 10, -4 }, { 22189, 10, -4 }, { 124148, 10, -4 }, { 117245, 10, -4 }, { 106422, 10, -4 }, { 106422, 10, -4 }, { 90222, 10, -4 }, { 90222, 10, -4 }, { 120222, 10, -4 }, { 70896, 10, -4 }, { 70896, 10, -4 }, { 54696, 10, -4 }, { 54696, 10, -4 }, { 85895, 10, -4 }, { 136422, 10, -4 }, { 136422, 10, -4 }, { 78691, 10, -4 }, { 70222, 10, -4 }, { 67952, 10, -4 }, { 84696, 10, -4 }, { 97796, 10, -4 }, { 103996, 10, -4 }, { 97796, 10, -4 }, { 43165, 10, -4 }, { 34696, 10, -4 }, { 32426, 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 "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 45, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07830000000000000000000000000000001830000003060C0 000000000000014000001A00000000000F048098023206800004008802A0520000020800202000 0888010608880C263284311A80302024C01108A80788C8C08FA000000000000000C00004000020 0001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]benze ne;1,3,3-trimethylnorbornan-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enyl benzene;2,2,4-trimethyl-3-bicyclo[2.2.1]heptanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enyl benzene;2,2,4-trimethylbicyclo[2.2.1]heptan-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enyl -benzene;2,2,4-trimethylbicyclo[2.2.1]heptan-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]benze ne;1,3,3-trimethylnorbornan-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, 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 "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "OBHSPPLZGYJDIK-ITDJAWRYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 448297745, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C30H40O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4486368, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C/C=C/C1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C1) CC=C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 355, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 448297745, 10, -6 } } }, 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 } }