PC-Compound ::= { id { id cid 20967491 }, 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 }, element { 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 24, 33, 20, 31, 9, 15, 35, 10, 11, 18, 20, 40, 19, 31, 45, 10, 14, 16, 13, 15, 14, 17, 20, 19, 22, 34, 17, 36, 37, 21, 38, 39, 23, 24, 26, 25, 41, 27, 42, 28, 27, 43, 29, 44, 46, 30, 47, 30, 48, 49, 32, 50, 51, 52, 53, 54, 55 }, order { double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 124544, 10, -4 }, { 89904, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 98622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 72241, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 81301, 10, -4 }, { 107263, 10, -4 }, { 3732, 10, -3 }, { 89942, 10, -4 }, { 115942, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 124583, 10, -4 }, { 2, 10, 0 }, { 115981, 10, -4 }, { 2, 10, 0 }, { 133263, 10, -4 }, { 12466, 10, -3 }, { 133301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 133185, 10, -4 }, { 72169, 10, -4 }, { 54641, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 103259, 10, -4 }, { 11123, 10, -3 }, { 98646, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 110623, 10, -4 }, { 5135, 10, -3 }, { 14631, 10, -4 }, { 13862, 10, -3 }, { 124684, 10, -4 }, { 138682, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 130065, 10, -4 }, { 138543, 10, -4 }, { 136306, 10, -4 } }, y { { -17296, 10, -4 }, { -27671, 10, -4 }, { -27537, 10, -4 }, { 32704, 10, -4 }, { -17296, 10, -4 }, { 2704, 10, -4 }, { -12571, 10, -4 }, { 17704, 10, -4 }, { -12296, 10, -4 }, { -2296, 10, -4 }, { -2296, 10, -4 }, { -12504, 10, -4 }, { 2704, 10, -4 }, { -17642, 10, -4 }, { -12296, 10, -4 }, { 3051, 10, -4 }, { -2088, 10, -4 }, { -17604, 10, -4 }, { 12704, 10, -4 }, { -17537, 10, -4 }, { -12638, 10, -4 }, { -2296, 10, -4 }, { 17704, 10, -4 }, { -17671, 10, -4 }, { 2704, 10, -4 }, { -2638, 10, -4 }, { 12704, 10, -4 }, { -12704, 10, -4 }, { 2329, 10, -4 }, { -2704, 10, -4 }, { 27704, 10, -4 }, { 32704, 10, -4 }, { -32704, 10, -4 }, { -23842, 10, -4 }, { -23496, 10, -4 }, { 925, 10, -3 }, { 1033, 10, -4 }, { -22338, 10, -4 }, { -22369, 10, -4 }, { -6371, 10, -4 }, { -8496, 10, -4 }, { 23904, 10, -4 }, { -396, 10, -4 }, { 483, 10, -4 }, { 14604, 10, -4 }, { 15804, 10, -4 }, { -15825, 10, -4 }, { 8529, 10, -4 }, { 375, 10, -4 }, { 27335, 10, -4 }, { 35804, 10, -4 }, { 38074, 10, -4 }, { -38062, 10, -4 }, { -35825, 10, -4 }, { -27347, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 9, 10, 11, 12, 12, 13, 13, 16, 19, 21, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 9, 15, 10, 11, 10, 14, 16, 15, 14, 17, 19, 22, 17, 23, 24, 26, 25, 27, 28, 27, 29, 30, 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 { 77, 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 5 }, { 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 3 }, { 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 '00000371E07BB8000000000000000000000000000000000000003060C1 000000000000815000001E00100000000C0CC1980632C682C00400A80325725400820800252200 0888812E7CD80C66B2C4B59B94312866D611C8E9879CC9A09E08000040000A0020100000800014 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxo-4H-q uinoxaline-6-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 "2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxo-4H-q uinoxaline-6-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxo-4H-q uinoxaline-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-acetamidophenyl)-N-[(2-methoxyphenyl)methyl]-3-oxidanyl idene-4H-quinoxaline-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(2-acetamidophenyl)-3-keto-N-o-anisyl-4H-quinoxaline-6-car boxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C25H22N4O4/c1-15(30)27-19-9-5-4-8-18(19)23-25(32)29 -21-13-16(11-12-20(21)28-23)24(31)26-14-17-7-3-6-10-22(17)33-2/h3-13H,14H2,1-2 H3,(H,26,31)(H,27,30)(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KPACAJAZVHBIPL-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 { 23, 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 { 442164105, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H22N4O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 44246658, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C(=O)NCC4=CC=CC=C4OC)NC2 =O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(=O)NC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C(=O)NCC4=CC=CC=C4OC)NC2 =O" }, { 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 { 109, 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 { 442164105, 10, -6 } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 66 } }