PC-Compound ::= { id { id cid 1230614 }, 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 }, element { o, o, o, o, 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, 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, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 17, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 17, 29, 26, 30, 16, 18, 10, 18, 36, 15, 16, 37, 8, 12, 19, 13, 21, 12, 14, 16, 11, 31, 32, 17, 20, 33, 14, 34, 35, 18, 22, 23, 38, 39, 40, 24, 41, 42, 43, 44, 26, 45, 25, 46, 25, 47, 48, 27, 28, 49, 30, 50, 51, 52, 53, 54 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 15, ltop 6, lbottom 18, right 22, rtop 26, rbottom 45, parity any, 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 }, conformers { { x { { 89282, 10, -4 }, { 2923, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 4232, 10, -3 }, { 97942, 10, -4 }, { 3232, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 75252, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 31951, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 51307, 10, -4 }, { 45965, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 28676, 10, -4 } }, y { { 27306, 10, -4 }, { 33184, 10, -4 }, { 2306, 10, -4 }, { 27306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { -27694, 10, -4 }, { -32694, 10, -4 }, { -12694, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { -17694, 10, -4 }, { -27694, 10, -4 }, { -17694, 10, -4 }, { 12306, 10, -4 }, { -2694, 10, -4 }, { 17306, 10, -4 }, { 17306, 10, -4 }, { -32694, 10, -4 }, { 2306, 10, -4 }, { -42694, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { -2694, 10, -4 }, { 2306, 10, -4 }, { 27306, 10, -4 }, { 33184, 10, -4 }, { 42694, 10, -4 }, { 32306, 10, -4 }, { 42694, 10, -4 }, { 22055, 10, -4 }, { 22055, 10, -4 }, { -14594, 10, -4 }, { -30794, 10, -4 }, { -14594, 10, -4 }, { 6106, 10, -4 }, { -794, 10, -4 }, { -27325, 10, -4 }, { -35794, 10, -4 }, { -38064, 10, -4 }, { -794, 10, -4 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { 14206, 10, -4 }, { 15406, 10, -4 }, { -8894, 10, -4 }, { -794, 10, -4 }, { 31268, 10, -4 }, { 4771, 10, -3 }, { 26936, 10, -4 }, { 35406, 10, -4 }, { 37675, 10, -4 }, { 4771, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 8, 9, 9, 11, 11, 13, 15, 17, 20, 23, 24, 26, 27, 28 }, aid2 { 26, 30, 8, 12, 13, 12, 14, 17, 20, 14, 22, 23, 24, 25, 25, 27, 28, 30 } } } } } }, 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 { 62, 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 4 }, { 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 2 }, { 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 7 }, { 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 '00000371E07B3800000000000000000000000000000120000000306000 00000000000001D000001E00100000000C0CE19806320682C004408802AD52D000820800242200 0888818E0CC80C663284B53B963928E6C61188A9C798C8E08EC000020000180000800004000030 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 "N-[2-(2-furyl)-1-[(2-methoxyphenyl)methylcarbamoyl]vinyl]-3, 4-dimethyl-benzamide" }, { 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 "N-[1-(2-furanyl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop- 1-en-2-yl]-3,4-dimethylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxoprop -1-en-2-yl]-3,4-dimethylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[1-(furan-2-yl)-3-[(2-methoxyphenyl)methylamino]-3-oxidany lidene-prop-1-en-2-yl]-3,4-dimethyl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[2-(2-furyl)-1-(o-anisylcarbamoyl)vinyl]-3,4-dimethyl-benz amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C24H24N2O4/c1-16-10-11-18(13-17(16)2)23(27)26-21(14 -20-8-6-12-30-20)24(28)25-15-19-7-4-5-9-22(19)29-3/h4-14H,15H2,1-3H3,(H,25,28) (H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "JBIWNZDZVDTKLQ-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 404173607, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C24H24N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 40445836, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3OC)C" }, { 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 { 806, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 404173607, 10, -6 } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 10 } }