PC-Compound ::= { id { id cid 20834598 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 20, 27, 10, 11, 6, 10, 30, 8, 11, 31, 7, 28, 29, 13, 14, 10, 15, 11, 16, 17, 18, 19, 23, 21, 33, 22, 34, 20, 32, 18, 35, 19, 36, 37, 38, 25, 24, 39, 24, 40, 41, 42, 43, 44, 26, 45, 27, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 5, lbottom 10, right 15, rtop 20, rbottom 32, parity same, 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 }, conformers { { x { { 64347, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 72437, 10, -4 }, { 79128, 10, -4 }, { 74128, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 54641, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 2866, 10, -3 }, { 73726, 10, -4 }, { 85294, 10, -4 }, { 7665, 10, -3 } }, y { { -7445, 10, -4 }, { 25, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 75, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { 25, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -525, 10, -2 }, { 525, 10, -2 }, { 6567, 10, -4 }, { -864, 10, -4 }, { -9524, 10, -4 }, { 23577, 10, -4 }, { 16674, 10, -4 }, { 206, 10, -2 }, { -106, 10, -2 }, { 137, 10, -2 }, { 344, 10, -2 }, { 344, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { -406, 10, -2 }, { -406, 10, -2 }, { 506, 10, -2 }, { 506, 10, -2 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 }, { 587, 10, -2 }, { 12632, 10, -4 }, { -216, 10, -4 }, { -15188, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 12, 12, 13, 14, 16, 17, 20, 21, 22, 25, 26 }, aid2 { 20, 27, 13, 14, 16, 17, 18, 19, 21, 22, 18, 19, 25, 24, 24, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 532, 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 3 }, { 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 6 }, { 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 '00000371E07B3000000000000000000000000000000120000000306000 00000000000001D000001E00100000000C0CE19806320482C004408802AD52D000820800242200 0888818E0CC80C663284B53B963928E4C61188A9C79888008E4000000000000000800000000000 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-[(Z)-1-(benzylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benzam ide" }, { 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-[(Z)-1-(2-furanyl)-3-oxo-3-[(phenylmethyl)amino]prop-1-en- 2-yl]-4-methylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(Z)-3-(benzylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4 -methylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(Z)-1-(furan-2-yl)-3-oxidanylidene-3-[(phenylmethyl)amino ]prop-1-en-2-yl]-4-methyl-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-[(Z)-1-(benzylcarbamoyl)-2-(2-furyl)vinyl]-4-methyl-benzam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C22H20N2O3/c1-16-9-11-18(12-10-16)21(25)24-20(14-19 -8-5-13-27-19)22(26)23-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,26)(H,24,25)/b 20-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LERGEFLTWMIBSK-ZHZULCJRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 36, 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 { 360147393, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C22H20N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3604058, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CO2)/C(=O)NCC3=CC=CC=C3" }, { 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 { 713, 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 { 360147393, 10, -6 } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } }