PC-Compound ::= { id { id cid 4435570 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 19, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 23, 31, 17, 27, 30, 20, 8, 17, 36, 16, 20, 42, 8, 9, 32, 33, 34, 35, 13, 14, 12, 15, 24, 15, 18, 20, 19, 25, 21, 37, 22, 38, 39, 17, 26, 19, 40, 41, 23, 43, 23, 44, 45, 46, 47, 48, 49, 50, 27, 51, 28, 29, 52, 30, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 16, ltop 6, lbottom 17, right 26, rtop 27, rbottom 51, 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, 55, 56, 57 }, conformers { { x { { 115263, 10, -4 }, { 54641, 10, -4 }, { 2923, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 123923, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 31951, 10, -4 }, { 51307, 10, -4 }, { 45965, 10, -4 }, { 28676, 10, -4 }, { 120823, 10, -4 }, { 129292, 10, -4 }, { 127023, 10, -4 } }, y { { 32306, 10, -4 }, { 27306, 10, -4 }, { 33184, 10, -4 }, { 2306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { 12306, 10, -4 }, { 17306, 10, -4 }, { 17306, 10, -4 }, { -27694, 10, -4 }, { -12694, 10, -4 }, { -32694, 10, -4 }, { 12306, 10, -4 }, { 27306, 10, -4 }, { -17694, 10, -4 }, { 12306, 10, -4 }, { 17306, 10, -4 }, { -17694, 10, -4 }, { -27694, 10, -4 }, { -2694, 10, -4 }, { 17306, 10, -4 }, { 32306, 10, -4 }, { 27306, 10, -4 }, { -32694, 10, -4 }, { -42694, 10, -4 }, { 17306, 10, -4 }, { 27306, 10, -4 }, { 33184, 10, -4 }, { 42694, 10, -4 }, { 42694, 10, -4 }, { 27306, 10, -4 }, { 7556, 10, -4 }, { 7556, 10, -4 }, { 22055, 10, -4 }, { 22055, 10, -4 }, { 6106, 10, -4 }, { 6106, 10, -4 }, { 30406, 10, -4 }, { -14594, 10, -4 }, { -14594, 10, -4 }, { -30794, 10, -4 }, { -794, 10, -4 }, { 14206, 10, -4 }, { 38506, 10, -4 }, { -27325, 10, -4 }, { -35794, 10, -4 }, { -38064, 10, -4 }, { -42694, 10, -4 }, { -48894, 10, -4 }, { -42694, 10, -4 }, { 14206, 10, -4 }, { 31268, 10, -4 }, { 4771, 10, -3 }, { 4771, 10, -3 }, { 21936, 10, -4 }, { 24206, 10, -4 }, { 32675, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 9, 9, 10, 10, 11, 11, 12, 13, 14, 16, 18, 21, 22, 27, 28, 29 }, aid2 { 27, 30, 13, 14, 12, 15, 15, 18, 19, 21, 22, 26, 19, 23, 23, 28, 29, 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 { 627, 10, 0 } }, { 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 8 }, { 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 0888818E0CC80C663284B53B963928E4D61188A9C798C8C08EE000020000100000C00004000020 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-(4-methoxyphenyl)ethylcarbamoyl]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-(4-methoxyphenyl)ethylamino]-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-(4-methoxyphenyl)ethylamino]-3-oxopro p-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-(4-methoxyphenyl)ethylamino]-3-oxidan ylidene-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-[2-(4-methoxyphenyl)ethylcarbamoyl]vinyl]-3 ,4-dimethyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C25H26N2O4/c1-17-6-9-20(15-18(17)2)24(28)27-23(16-2 2-5-4-14-31-22)25(29)26-13-12-19-7-10-21(30-3)11-8-19/h4-11,14-16H,12-13H2,1-3 H3,(H,26,29)(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VIXHFDDEYANPDN-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 { 44, 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 { 418189257, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H26N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 41848494, 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)NCCC3=CC=C(C=C3)OC)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)NCCC3=CC=C(C=C3)OC)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 { 418189257, 10, -6 } } }, count { heavy-atom 31, 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 } }