PC-Compounds ::= { { id { id cid 46367585 }, 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, 61 }, 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, h, h, 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, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 11, 20, 21, 30, 35, 9, 11, 12, 10, 14, 15, 21, 42, 20, 29, 54, 14, 16, 11, 13, 20, 36, 37, 15, 19, 18, 22, 23, 38, 21, 27, 28, 39, 24, 40, 25, 41, 26, 43, 24, 44, 45, 26, 46, 47, 48, 49, 50, 51, 52, 53, 30, 31, 32, 33, 55, 34, 56, 34, 57, 58, 59, 60, 61 }, order { double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 59, 60, 61 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 37041, 10, -4 }, { 54641, 10, -4 }, { 37041, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 27981, 10, -4 }, { 27981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 37113, 10, -4 }, { 54641, 10, -4 }, { 37113, 10, -4 }, { 80622, 10, -4 }, { 57932, 10, -4 }, { 80622, 10, -4 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -75, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -7847, 10, -4 }, { 425, 10, -2 }, { 12847, 10, -4 }, { 75, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { 275, 10, -2 }, { -2708, 10, -4 }, { 7708, 10, -4 }, { 125, 10, -2 }, { 225, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { -475, 10, -2 }, { -175, 10, -2 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -14046, 10, -4 }, { 363, 10, -2 }, { 19046, 10, -4 }, { 13, 10, -2 }, { 244, 10, -2 }, { 337, 10, -2 }, { -5829, 10, -4 }, { 10829, 10, -4 }, { 94, 10, -2 }, { 256, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 }, { 42869, 10, -4 }, { 344, 10, -2 }, { 32131, 10, -4 }, { -356, 10, -2 }, { -506, 10, -2 }, { -344, 10, -2 }, { -587, 10, -2 }, { -506, 10, -2 }, { -12131, 10, -4 }, { -144, 10, -2 }, { -22869, 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, 13, 13, 14, 15, 16, 18, 19, 22, 23, 25, 29, 29, 30, 31, 32, 33 }, aid2 { 9, 11, 10, 14, 14, 16, 11, 15, 19, 18, 22, 23, 24, 25, 26, 24, 26, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 813, 10, 0 } }, { 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 7 }, { 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 C1000000000000815000001E00100000000D0CC1980632C683C00400A803257254008208002122 00088801AF7C980E66B2C4B5BB95302864D611D8E8079CC8808E00000000000210200000000000 042040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-(2-methoxyanilino)-2-oxo-ethyl]-3-oxo-quinoxali n-2-yl]phenyl]-2-methyl-propanamide" }, { 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 "N-[2-[4-[2-(2-methoxyanilino)-2-oxoethyl]-3-oxo-2-quinoxal inyl]phenyl]-2-methylpropanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-(2-methoxyanilino)-2-oxoethyl]-3-oxoquin oxalin-2-yl]phenyl]-2-methylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-(2-methoxyanilino)-2-oxoethyl]-3-oxoquinoxalin- 2-yl]phenyl]-2-methylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[4-[2-[(2-methoxyphenyl)amino]-2-oxidanylidene-ethyl] -3-oxidanylidene-quinoxalin-2-yl]phenyl]-2-methyl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-[3-keto-4-[2-keto-2-(o-anisidino)ethyl]quinoxalin-2-y l]phenyl]-2-methyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H26N4O4/c1-17(2)26(33)30-19-11-5-4-10-18(19)25 -27(34)31(22-14-8-6-12-20(22)29-25)16-24(32)28-21-13-7-9-15-23(21)35-3/h4-15,1 7H,16H2,1-3H3,(H,28,32)(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MESPXHFQWOEJPU-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 { 36, 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 "470.19540532" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H26N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C C=C4OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C C=C4OC" }, { 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 "470.19540532" } }, count { heavy-atom 35, 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 } } }