PC-Compounds ::= { { id { id cid 46266376 }, 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, 62, 63, 64 }, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 12, 13, 34, 36, 31, 9, 11, 12, 14, 15, 13, 25, 45, 20, 31, 51, 10, 13, 37, 16, 38, 39, 15, 18, 14, 17, 19, 40, 41, 42, 20, 21, 22, 43, 23, 44, 26, 24, 46, 23, 47, 48, 27, 28, 29, 30, 27, 49, 50, 52, 53, 54, 32, 55, 33, 56, 35, 34, 57, 34, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, 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, 60, 61, 62, 63, 64 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 5203, 10, -3 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 318, 10, -2 }, { 38, 10, -1 }, { 442, 10, -2 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 49951, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 49951, 10, -4 }, { 86862, 10, -4 }, { 95331, 10, -4 }, { 93062, 10, -4 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 83762, 10, -4 }, { 89962, 10, -4 }, { 96162, 10, -4 } }, y { { 25, 10, -2 }, { -75, 10, -2 }, { -425, 10, -2 }, { 525, 10, -2 }, { 25, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { 2153, 10, -4 }, { 22847, 10, -4 }, { 325, 10, -2 }, { 175, 10, -2 }, { 7292, 10, -4 }, { 17708, 10, -4 }, { 225, 10, -2 }, { -275, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { 475, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -375, 10, -2 }, { 525, 10, -2 }, { -525, 10, -2 }, { -44, 10, -2 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -225, 10, -2 }, { -287, 10, -2 }, { -225, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { -256, 10, -2 }, { 113, 10, -2 }, { 4171, 10, -4 }, { 20829, 10, -4 }, { 437, 10, -2 }, { 356, 10, -2 }, { 344, 10, -2 }, { 12131, 10, -4 }, { 144, 10, -2 }, { 22869, 10, -4 }, { -163, 10, -2 }, { -406, 10, -2 }, { -244, 10, -2 }, { -487, 10, -2 }, { 47131, 10, -4 }, { 556, 10, -2 }, { 57869, 10, -4 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, 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, 11, 11, 12, 15, 17, 17, 18, 19, 20, 21, 22, 24, 25, 25, 26, 29, 30, 32, 33 }, aid2 { 11, 12, 14, 15, 10, 15, 18, 14, 19, 20, 21, 22, 23, 26, 24, 23, 27, 29, 30, 27, 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 { 837, 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 C1000000000000815000001E00100000000C2CC1980632C683C00400A803257254008208002122 00088801AE7C980C66B2C4B5BB94302864D611C8E807BCC8C08E08400200000200201080040000 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-(4-methoxyphenyl)butanamide" }, { 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- (4-methoxyphenyl)butanamide" }, { 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-(4-methoxyphenyl)butanamide" }, { 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- (4-methoxyphenyl)butanamide" }, { 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-(4-methoxyphenyl)butanamide" }, { 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-(4-methoxyphenyl)butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H28N4O4/c1-5-24(27(34)30-19-11-13-20(36-4)14-1 2-19)32-25-9-7-6-8-23(25)31-26(28(32)35)21-16-17(2)10-15-22(21)29-18(3)33/h6-1 6,24H,5H2,1-4H3,(H,29,33)(H,30,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UNAADKVTFJLASM-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 { 39, 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 "484.21105539" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H28N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(=O)NC1=CC=C(C=C1)OC)N2C3=CC=CC=C3N=C(C2=O)C4=C(C=CC( =C4)C)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(=O)NC1=CC=C(C=C1)OC)N2C3=CC=CC=C3N=C(C2=O)C4=C(C=CC( =C4)C)NC(=O)C" }, { 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 "484.21105539" } }, 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 -1 } } }