PC-Compounds ::= { { id { id cid 46266386 }, 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 }, 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, h, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 12, 20, 30, 34, 27, 9, 12, 13, 10, 14, 15, 27, 44, 20, 26, 45, 14, 16, 11, 12, 15, 17, 20, 35, 36, 18, 21, 22, 37, 19, 38, 24, 39, 23, 25, 23, 40, 24, 41, 42, 43, 46, 47, 48, 28, 29, 32, 30, 49, 31, 50, 33, 33, 51, 53, 54, 55, 52, 56, 57, 58 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 56, 57, 58 }, conformers { { x { { 89282, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54362, 10, -4 }, { 97942, 10, -4 }, { 54362, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 45301, 10, -4 }, { 106603, 10, -4 }, { 45301, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 54434, 10, -4 }, { 97942, 10, -4 }, { 54434, 10, -4 }, { 97942, 10, -4 }, { 39944, 10, -4 }, { 111972, 10, -4 }, { 39944, 10, -4 }, { 75252, 10, -4 }, { 68671, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 75062, 10, -4 }, { 66592, 10, -4 }, { 68862, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -25, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 475, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -2847, 10, -4 }, { 125, 10, -2 }, { 17847, 10, -4 }, { 175, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { 2292, 10, -4 }, { 275, 10, -2 }, { 12708, 10, -4 }, { 125, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { 475, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -9046, 10, -4 }, { 63, 10, -2 }, { 24046, 10, -4 }, { 387, 10, -2 }, { -829, 10, -4 }, { 306, 10, -2 }, { 15829, 10, -4 }, { 294, 10, -2 }, { -306, 10, -2 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { -213, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { -456, 10, -2 }, { 52869, 10, -4 }, { 506, 10, -2 }, { 42131, 10, -4 }, { -27131, 10, -4 }, { -356, 10, -2 }, { -37869, 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, 11, 14, 15, 16, 17, 18, 19, 21, 22, 26, 26, 28, 29, 30, 31 }, aid2 { 9, 12, 10, 14, 14, 16, 12, 15, 17, 18, 21, 22, 19, 24, 23, 23, 24, 28, 29, 30, 31, 33, 33 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 8, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB8000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C0CC1980632C683C00400A803257254008208002122 00088801AE7C980C66B2C4B5BB94302866D619C8E8079CD8C38E08000202000200201000040400 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(2-acetamido-5-methyl-phenyl)-2-oxo-quinoxalin-1-yl]- N-(3-methoxyphenyl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(2-acetamido-5-methylphenyl)-2-oxo-1-quinoxalinyl]-N- (3-methoxyphenyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N-(3-methoxyphenyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(2-acetamido-5-methylphenyl)-2-oxoquinoxalin-1-yl]-N- (3-methoxyphenyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(2-acetamido-5-methyl-phenyl)-2-oxidanylidene-quinoxa lin-1-yl]-N-(3-methoxyphenyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[3-(2-acetamido-5-methyl-phenyl)-2-keto-quinoxalin-1-yl] -N-(3-methoxyphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H24N4O4/c1-16-11-12-21(27-17(2)31)20(13-16)25- 26(33)30(23-10-5-4-9-22(23)29-25)15-24(32)28-18-7-6-8-19(14-18)34-3/h4-14H,15H 2,1-3H3,(H,27,31)(H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SUWIBSWJHOAPSJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.17975526" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H24N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)NC(=O)C)C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC( =CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1)NC(=O)C)C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC( =CC=C4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.17975526" } }, count { heavy-atom 34, 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 -1 } } }