PC-Compound ::= { id { id cid 5288209 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 23, 29, 62, 23, 24, 57, 5, 7, 10, 11, 6, 30, 31, 8, 32, 33, 9, 12, 9, 34, 35, 13, 36, 37, 38, 39, 40, 41, 14, 42, 43, 44, 45, 15, 46, 16, 17, 47, 48, 49, 18, 50, 19, 51, 20, 52, 21, 22, 23, 53, 54, 55, 56, 25, 26, 27, 58, 28, 59, 29, 60, 29, 61 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 12, ltop 7, lbottom 42, right 14, rtop 46, rbottom 15, parity opposite, type planar }, planar { left 15, ltop 14, lbottom 16, right 17, rtop 50, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 51, right 19, rtop 52, rbottom 20, parity opposite, type planar }, planar { left 20, ltop 19, lbottom 22, right 21, rtop 53, rbottom 23, 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 }, conformers { { x { { 64641, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 73301, 10, -4 }, { 90622, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 33291, 10, -4 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 5269, 10, -3 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 }, { 6135, 10, -3 }, { 50611, 10, -4 }, { 7001, 10, -3 }, { 78671, 10, -4 }, { 59081, 10, -4 }, { 50611, 10, -4 }, { 52881, 10, -4 }, { 87331, 10, -4 }, { 95991, 10, -4 }, { 67932, 10, -4 }, { 95991, 10, -4 }, { 67932, 10, -4 }, { 87331, 10, -4 } }, y { { 2595, 10, -3 }, { 6595, 10, -3 }, { 2595, 10, -3 }, { -5405, 10, -3 }, { -6405, 10, -3 }, { -6905, 10, -3 }, { -4905, 10, -3 }, { -6405, 10, -3 }, { -5405, 10, -3 }, { -5405, 10, -3 }, { -4539, 10, -3 }, { -3905, 10, -3 }, { -4905, 10, -3 }, { -3405, 10, -3 }, { -2405, 10, -3 }, { -1905, 10, -3 }, { -1905, 10, -3 }, { -905, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 2095, 10, -3 }, { 3595, 10, -3 }, { 4095, 10, -3 }, { 4095, 10, -3 }, { 5095, 10, -3 }, { 5095, 10, -3 }, { 5595, 10, -3 }, { -62973, 10, -4 }, { -69876, 10, -4 }, { -738, 10, -2 }, { -738, 10, -2 }, { -69876, 10, -4 }, { -62973, 10, -4 }, { -4785, 10, -3 }, { -5405, 10, -3 }, { -6025, 10, -3 }, { -4229, 10, -3 }, { -4002, 10, -3 }, { -4849, 10, -3 }, { -3595, 10, -3 }, { -54419, 10, -4 }, { -4595, 10, -3 }, { -43681, 10, -4 }, { -3715, 10, -3 }, { -13681, 10, -4 }, { -1595, 10, -3 }, { -24419, 10, -4 }, { -2215, 10, -3 }, { -595, 10, -3 }, { -715, 10, -3 }, { 785, 10, -3 }, { 16319, 10, -4 }, { 1405, 10, -3 }, { 5581, 10, -4 }, { 2285, 10, -3 }, { 3785, 10, -3 }, { 3785, 10, -3 }, { 5405, 10, -3 }, { 5405, 10, -3 }, { 6905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 24, 24, 25, 26, 27, 28 }, aid2 { 25, 26, 27, 28, 29, 29 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 726, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07A3000000000000000000000000000000000000000304000 000000000000010000001E00100800000E0C81900032C682C00200880225525000820000212200 088800066CC8082622C2919384700864D411C8D907B0C0C00F0040000000000000008000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trim ethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trim ethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trim ethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trim ethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trim ethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6 -9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H 3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "AKJHMTWEGVYYSE-FXILSDISSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 73, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 391251129, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C26H33NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 39154572, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C )/C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 493, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 391251129, 10, -6 } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }