PC-Compound ::= { id { id cid 4468790 }, 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 }, element { o, o, o, o, o, n, n, n, 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, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 12, 14, 12, 15, 24, 32, 28, 33, 31, 34, 15, 42, 19, 21, 20, 11, 13, 15, 19, 12, 16, 35, 17, 14, 20, 21, 18, 36, 22, 23, 37, 38, 39, 24, 25, 26, 40, 27, 41, 29, 30, 43, 28, 44, 28, 45, 31, 46, 31, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, double, single, triple, triple, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 2, bottom 11, below 17, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 18, below 36, 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, 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 }, conformers { { x { { 55686, 10, -4 }, { 100036, 10, -4 }, { 3732, 10, -3 }, { 5435, 10, -3 }, { 2, 10, 0 }, { 102448, 10, -4 }, { 84305, 10, -4 }, { 57596, 10, -4 }, { 77159, 10, -4 }, { 79128, 10, -4 }, { 7435, 10, -3 }, { 81716, 10, -4 }, { 63776, 10, -4 }, { 54641, 10, -4 }, { 97448, 10, -4 }, { 6935, 10, -3 }, { 84304, 10, -4 }, { 45981, 10, -4 }, { 81717, 10, -4 }, { 70468, 10, -4 }, { 60686, 10, -4 }, { 7435, 10, -3 }, { 5935, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6935, 10, -3 }, { 5435, 10, -3 }, { 5935, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 5935, 10, -3 }, { 2, 10, 0 }, { 79524, 10, -4 }, { 49441, 10, -4 }, { 90293, 10, -4 }, { 85909, 10, -4 }, { 78316, 10, -4 }, { 8055, 10, -3 }, { 5625, 10, -3 }, { 108648, 10, -4 }, { 5135, 10, -3 }, { 7245, 10, -3 }, { 4815, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 64719, 10, -4 }, { 6245, 10, -3 }, { 53981, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { -1063, 10, -3 }, { -1014, 10, -3 }, { -10575, 10, -4 }, { 41915, 10, -4 }, { -40575, 10, -4 }, { -2846, 10, -3 }, { -3153, 10, -3 }, { -43664, 10, -4 }, { -39506, 10, -4 }, { -12211, 10, -4 }, { 7274, 10, -4 }, { -2552, 10, -4 }, { -24643, 10, -4 }, { -20575, 10, -4 }, { -198, 10, -2 }, { 15934, 10, -4 }, { 7107, 10, -4 }, { -25575, 10, -4 }, { -2187, 10, -3 }, { -32074, 10, -4 }, { -34153, 10, -4 }, { 24595, 10, -4 }, { 15934, 10, -4 }, { -20575, 10, -4 }, { -35575, 10, -4 }, { 33255, 10, -4 }, { 24595, 10, -4 }, { 33255, 10, -4 }, { -25575, 10, -4 }, { -40575, 10, -4 }, { -35575, 10, -4 }, { -5575, 10, -4 }, { 50575, 10, -4 }, { -50575, 10, -4 }, { 1069, 10, -3 }, { -17199, 10, -4 }, { 5503, 10, -4 }, { 13096, 10, -4 }, { 8712, 10, -4 }, { 24595, 10, -4 }, { 10565, 10, -4 }, { -2846, 10, -3 }, { -38675, 10, -4 }, { 38624, 10, -4 }, { 24595, 10, -4 }, { -22475, 10, -4 }, { -46775, 10, -4 }, { -206, 10, -4 }, { -2475, 10, -4 }, { -10945, 10, -4 }, { 47475, 10, -4 }, { 55945, 10, -4 }, { 53675, 10, -4 }, { -50575, 10, -4 }, { -56775, 10, -4 }, { -50575, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 12, 14, 16, 16, 18, 18, 22, 23, 24, 25, 26, 27, 29, 30 }, aid2 { 19, 16, 17, 18, 22, 23, 24, 25, 26, 27, 29, 30, 28, 28, 31, 31 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 95, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07BB800000000000000000000000000000120000000346080 000480000000014000001E00100000000F14A19802320E80400400B00620620000020800202000 0888002608881CA72284311AA2302025C0150CA80FC0E0FC0FA000000800080000400000100010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2,4-dimethoxyphenyl)-6-imino-8-(4-methoxyphenyl)-1-methyl -2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2,4-dimethoxyphenyl)-6-imino-8-(4-methoxyphenyl)-1-methyl -2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2,4-dimethoxyphenyl)-6-imino-8-(4-methoxyphenyl)-1-methyl -2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "6-azanylidene-3-(2,4-dimethoxyphenyl)-8-(4-methoxyphenyl)-1- methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2,4-dimethoxyphenyl)-6-imino-8-(4-methoxyphenyl)-1-methyl -2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C25H22N4O5/c1-23-20(15-5-7-16(30-2)8-6-15)25(14-28, 22(29)34-23)24(12-26,13-27)21(33-23)18-10-9-17(31-3)11-19(18)32-4/h5-11,20-21, 29H,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "RFMCLLQYAZNZEP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 45815902, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H22N4O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 45846598, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC12C(C(C(=N)O1)(C(C(O2)C3=C(C=C(C=C3)OC)OC)(C#N)C#N)C#N)C4= CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC12C(C(C(=N)O1)(C(C(O2)C3=C(C=C(C=C3)OC)OC)(C#N)C#N)C#N)C4= CC=C(C=C4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 45815902, 10, -5 } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }