PC-Compound ::= { id { id cid 53383348 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 12, 13, 20, 31, 25, 35, 34, 36, 9, 10, 12, 14, 15, 13, 26, 42, 11, 13, 37, 14, 16, 17, 18, 15, 19, 20, 21, 38, 22, 39, 23, 40, 24, 41, 27, 24, 43, 25, 44, 25, 45, 46, 28, 29, 30, 47, 32, 48, 33, 49, 31, 50, 51, 34, 52, 34, 53, 54, 55, 56, 57, 58, 59 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 11, bottom 13, below 37, 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 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 36275, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 28185, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 21494, 10, -4 }, { 26494, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 6001, 10, -3 }, { 72169, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 72169, 10, -4 }, { 57932, 10, -4 }, { 86659, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 86659, 10, -4 }, { 26896, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 15328, 10, -4 }, { 23972, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 } }, y { { 11488, 10, -4 }, { 1488, 10, -4 }, { 41433, 10, -4 }, { -18512, 10, -4 }, { -33512, 10, -4 }, { 11488, 10, -4 }, { 31488, 10, -4 }, { -13512, 10, -4 }, { 1488, 10, -4 }, { 16488, 10, -4 }, { -3512, 10, -4 }, { 16488, 10, -4 }, { -3512, 10, -4 }, { 26488, 10, -4 }, { 26488, 10, -4 }, { 11141, 10, -4 }, { -13512, 10, -4 }, { 1488, 10, -4 }, { 31834, 10, -4 }, { 31488, 10, -4 }, { 1628, 10, -3 }, { -18512, 10, -4 }, { -3512, 10, -4 }, { 26696, 10, -4 }, { -13512, 10, -4 }, { -18512, 10, -4 }, { 2742, 10, -3 }, { -13512, 10, -4 }, { -28512, 10, -4 }, { 34852, 10, -4 }, { 43512, 10, -4 }, { -18512, 10, -4 }, { -33512, 10, -4 }, { -28512, 10, -4 }, { -28512, 10, -4 }, { -43512, 10, -4 }, { 4588, 10, -4 }, { 4942, 10, -4 }, { -16612, 10, -4 }, { 7688, 10, -4 }, { 38034, 10, -4 }, { -16612, 10, -4 }, { 13159, 10, -4 }, { -24712, 10, -4 }, { -412, 10, -4 }, { 29817, 10, -4 }, { 21356, 10, -4 }, { -7312, 10, -4 }, { -31612, 10, -4 }, { 34204, 10, -4 }, { 49176, 10, -4 }, { -15412, 10, -4 }, { -39712, 10, -4 }, { -28512, 10, -4 }, { -34712, 10, -4 }, { -28512, 10, -4 }, { -43512, 10, -4 }, { -49712, 10, -4 }, { -43512, 10, -4 } }, style { annotation { 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 }, aid1 { 3, 3, 6, 6, 7, 7, 9, 10, 10, 11, 11, 12, 14, 16, 17, 18, 19, 20, 21, 22, 23, 26, 26, 27, 28, 29, 30, 32, 33 }, aid2 { 20, 31, 10, 12, 14, 15, 13, 14, 16, 17, 18, 15, 19, 21, 22, 23, 24, 27, 24, 25, 25, 28, 29, 30, 32, 33, 31, 34, 34 } } } } } }, 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 { 803, 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 7 }, { 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 '00000371E07B38000000000000000000000000000001200000003060C1 00000000000081D400001E00100000000C2CE1980632C683C00440A803AD72D404820800252200 088801AE7CD80C66BECCB5BB963928E6F611C8E987B8D8838E2040000000000020408000000000 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,2-bis(4-methoxypheny l)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,2-bis(4-methoxyphen yl)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,2-bis(4-methoxyphe nyl)acetamide" }, { 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,2-bis(4 -methoxyphenyl)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,2-bis(4-methoxyphen yl)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/C28H23N3O5/c1-34-20-13-9-18(10-14-20)26(27(32)29-19 -11-15-21(35-2)16-12-19)31-23-7-4-3-6-22(23)30-25(28(31)33)24-8-5-17-36-24/h3- 17,26H,1-2H3,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "AFWYPFVOZWTPKH-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 { 45, 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 { 481163771, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C28H23N3O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 48149932, 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)C(C(=O)NC2=CC=C(C=C2)OC)N3C4=CC=CC=C4N=C(C3=O )C5=CC=CO5" }, { 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)C(C(=O)NC2=CC=C(C=C2)OC)N3C4=CC=CC=C4N=C(C3=O )C5=CC=CO5" }, { 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 { 934, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 481163771, 10, -6 } } }, count { heavy-atom 36, 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 3 } }