PC-Compound ::= { id { id cid 6080354 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 23, 27, 21, 22, 8, 22, 32, 6, 9, 21, 40, 9, 10, 11, 12, 13, 18, 12, 28, 13, 29, 30, 31, 16, 17, 21, 19, 20, 24, 19, 33, 20, 34, 37, 38, 39, 35, 36, 23, 25, 41, 42, 43, 26, 44, 27, 45, 46 }, order { single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 9, rtop 7, rbottom 18, 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 }, conformers { { x { { 46551, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 62731, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 4269, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 68628, 10, -4 }, { 63285, 10, -4 }, { 45997, 10, -4 } }, y { { 55684, 10, -4 }, { -20194, 10, -4 }, { 34806, 10, -4 }, { 34806, 10, -4 }, { -10194, 10, -4 }, { -20194, 10, -4 }, { 4806, 10, -4 }, { 24806, 10, -4 }, { -5194, 10, -4 }, { 9806, 10, -4 }, { 9806, 10, -4 }, { 19806, 10, -4 }, { 19806, 10, -4 }, { -35194, 10, -4 }, { -55194, 10, -4 }, { -40194, 10, -4 }, { -40194, 10, -4 }, { -10194, 10, -4 }, { -50194, 10, -4 }, { -50194, 10, -4 }, { -25194, 10, -4 }, { 39806, 10, -4 }, { 49806, 10, -4 }, { -65194, 10, -4 }, { 55684, 10, -4 }, { 65194, 10, -4 }, { 65194, 10, -4 }, { 6706, 10, -4 }, { 6706, 10, -4 }, { 22906, 10, -4 }, { 22906, 10, -4 }, { 37906, 10, -4 }, { -37094, 10, -4 }, { -37094, 10, -4 }, { -53294, 10, -4 }, { -53294, 10, -4 }, { -15564, 10, -4 }, { -13294, 10, -4 }, { -4825, 10, -4 }, { -23294, 10, -4 }, { -65194, 10, -4 }, { -71394, 10, -4 }, { -65194, 10, -4 }, { 53768, 10, -4 }, { 7021, 10, -3 }, { 7021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 10, 11, 14, 14, 15, 15, 16, 17, 23, 25, 26 }, aid2 { 23, 27, 10, 11, 12, 13, 12, 13, 16, 17, 19, 20, 19, 20, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 547, 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 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 '00000371E07B3000000000000000000000000000000120000000306000 00000000000001D000001E00180000000C0CA1980232C482E20440A803AD72D002920800252200 1A8801F66CD80E26B2C4B5BF873928E4DC11D8E987989F828E4800000000000000900000000000 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-[4-[(E)-C-methyl-N-[(4-methylbenzoyl)amino]carbonimidoyl]p henyl]furan-2-carboxamide" }, { 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-[4-[(1E)-1-[[(4-methylphenyl)-oxomethyl]hydrazinylidene]et hyl]phenyl]-2-furancarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-[(E)-C-methyl-N-[(4-methylbenzoyl)amino]carbonimidoyl]p henyl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-[(E)-C-methyl-N-[(4-methylphenyl)carbonylamino]carbonim idoyl]phenyl]furan-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-[(E)-C-methyl-N-(p-toluoylamino)carbonimidoyl]phenyl]-2 -furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H19N3O3/c1-14-5-7-17(8-6-14)20(25)24-23-15(2)16- 9-11-18(12-10-16)22-21(26)19-4-3-13-27-19/h3-13H,1-2H3,(H,22,26)(H,24,25)/b23- 15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "GGGJUIZHSMIMSA-HZHRSRAPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 37, 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 { 361142641, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H19N3O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 36139386, 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=CC=C(C=C1)C(=O)NN=C(C)C2=CC=C(C=C2)NC(=O)C3=CC=CO3" }, { 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/N=C(\C)/C2=CC=C(C=C2)NC(=O)C3=CC=CO3" }, { 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 { 837, 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 { 361142641, 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 25 } }