PC-Compound ::= { id { id cid 53383349 }, 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, 58, 59, 60 }, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 13, 14, 23, 34, 37, 38, 9, 11, 14, 15, 17, 13, 27, 43, 18, 22, 10, 13, 39, 12, 16, 15, 19, 18, 20, 17, 21, 22, 40, 23, 25, 24, 41, 28, 42, 26, 44, 45, 30, 26, 46, 29, 47, 48, 31, 32, 29, 49, 50, 33, 51, 35, 52, 36, 53, 34, 54, 55, 37, 56, 37, 57, 58, 59, 60 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 13, below 39, parity any, type tetrahedral } }, 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, 58, 59, 60 }, conformers { { x { { 70468, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 106808, 10, -4 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 66808, 10, -4 }, { 27166, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 70747, 10, -4 }, { 53587, 10, -4 }, { 70747, 10, -4 }, { 27166, 10, -4 }, { 35827, 10, -4 }, { 79808, 10, -4 }, { 35666, 10, -4 }, { 79808, 10, -4 }, { 76808, 10, -4 }, { 53667, 10, -4 }, { 44646, 10, -4 }, { 26691, 10, -4 }, { 81808, 10, -4 }, { 81808, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 91808, 10, -4 }, { 91808, 10, -4 }, { 96808, 10, -4 }, { 111808, 10, -4 }, { 58517, 10, -4 }, { 35827, 10, -4 }, { 70675, 10, -4 }, { 5892, 10, -3 }, { 63708, 10, -4 }, { 70675, 10, -4 }, { 21797, 10, -4 }, { 85165, 10, -4 }, { 30261, 10, -4 }, { 85165, 10, -4 }, { 59049, 10, -4 }, { 44623, 10, -4 }, { 25402, 10, -4 }, { 78708, 10, -4 }, { 78708, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 94908, 10, -4 }, { 94908, 10, -4 }, { 106438, 10, -4 }, { 114908, 10, -4 }, { 117177, 10, -4 } }, y { { -3166, 10, -4 }, { 6834, 10, -4 }, { 36779, 10, -4 }, { -16826, 10, -4 }, { 6834, 10, -4 }, { 26834, 10, -4 }, { -16826, 10, -4 }, { -18166, 10, -4 }, { -3166, 10, -4 }, { -8166, 10, -4 }, { 11834, 10, -4 }, { -18166, 10, -4 }, { -8166, 10, -4 }, { 11834, 10, -4 }, { 21834, 10, -4 }, { -3166, 10, -4 }, { 21834, 10, -4 }, { -23166, 10, -4 }, { 6488, 10, -4 }, { -23234, 10, -4 }, { 27181, 10, -4 }, { -8166, 10, -4 }, { 26834, 10, -4 }, { 11626, 10, -4 }, { -33581, 10, -4 }, { 22042, 10, -4 }, { -16826, 10, -4 }, { -3365, 10, -3 }, { -38858, 10, -4 }, { 22767, 10, -4 }, { -8166, 10, -4 }, { -25486, 10, -4 }, { 30198, 10, -4 }, { 38858, 10, -4 }, { -8166, 10, -4 }, { -25486, 10, -4 }, { -16826, 10, -4 }, { -25486, 10, -4 }, { -66, 10, -4 }, { 3034, 10, -4 }, { 288, 10, -4 }, { -20072, 10, -4 }, { -22195, 10, -4 }, { 3338, 10, -3 }, { -5066, 10, -4 }, { 8505, 10, -4 }, { -36619, 10, -4 }, { 25163, 10, -4 }, { -3673, 10, -3 }, { -45058, 10, -4 }, { 16702, 10, -4 }, { -2797, 10, -4 }, { -30856, 10, -4 }, { 2955, 10, -3 }, { 44522, 10, -4 }, { -2797, 10, -4 }, { -30856, 10, -4 }, { -28586, 10, -4 }, { -30856, 10, -4 }, { -22386, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 8, 8, 9, 10, 10, 11, 11, 12, 12, 14, 15, 16, 18, 19, 20, 21, 23, 24, 25, 27, 27, 28, 30, 31, 32, 33, 35, 36 }, aid2 { 23, 34, 11, 14, 15, 17, 18, 22, 13, 12, 16, 15, 19, 18, 20, 17, 21, 22, 25, 24, 28, 26, 30, 26, 29, 31, 32, 29, 33, 35, 36, 34, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 888, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, 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 "2011.12.21" }, value binary '00000371E07BB8000000000000000000000000000001200000003C60C1 020000000000B1FC00001E00100000000C2CE19E063EC6F3C81440A803BD77D404828820352220 08D821BE7CD80C66FECCB5BB963928E6F611C8E987B8C9C09E8040000000020020008000000004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2-[3-(2-furyl)-2-oxo-quinoxalin-1-yl]-N-(4-methoxyphenyl)-2- (4-quinolyl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2-[3-(2-furanyl)-2-oxo-1-quinoxalinyl]-N-(4-methoxyphenyl)-2 -(4-quinolinyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2-[3-(furan-2-yl)-2-oxoquinoxalin-1-yl]-N-(4-methoxyphenyl)- 2-quinolin-4-ylacetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2-[3-(furan-2-yl)-2-oxidanylidene-quinoxalin-1-yl]-N-(4-meth oxyphenyl)-2-quinolin-4-yl-ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2-[3-(2-furyl)-2-keto-quinoxalin-1-yl]-N-(4-methoxyphenyl)-2 -(4-quinolyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C30H22N4O4/c1-37-20-14-12-19(13-15-20)32-29(35)28(2 2-16-17-31-23-8-3-2-7-21(22)23)34-25-10-5-4-9-24(25)33-27(30(34)36)26-11-6-18- 38-26/h2-18,28H,1H3,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "WAGLVRMLVMEZQG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 502164105, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C30H22N4O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 50252008, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2=CC=NC3=CC=CC=C23)N4C5=CC=CC=C5N=C( C4=O)C6=CC=CO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "COC1=CC=C(C=C1)NC(=O)C(C2=CC=NC3=CC=CC=C23)N4C5=CC=CC=C5N=C( C4=O)C6=CC=CO6" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 97, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 502164105, 10, -6 } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } }