PC-Compounds ::= { { id { id cid 51345576 }, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 34, 34, 34 }, aid2 { 10, 14, 33, 8, 9, 10, 11, 12, 14, 18, 40, 19, 33, 53, 13, 14, 35, 11, 16, 12, 17, 15, 36, 37, 38, 19, 23, 20, 39, 22, 41, 21, 24, 27, 22, 42, 25, 30, 43, 29, 44, 28, 45, 26, 46, 28, 32, 31, 47, 48, 31, 49, 50, 51, 52, 54, 55, 56, 57, 34, 58, 59, 60 }, order { double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 13, bottom 14, below 35, 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 { { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45702, 10, -4 }, { 45702, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 36641, 10, -4 }, { 3732, 10, -3 }, { 36641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 68671, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 45773, 10, -4 }, { 6001, 10, -3 }, { 45773, 10, -4 }, { 31284, 10, -4 }, { 31284, 10, -4 }, { 89282, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 103312, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 66592, 10, -4 }, { 103312, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 } }, y { { -25, 10, -2 }, { -125, 10, -2 }, { 475, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -2847, 10, -4 }, { 17847, 10, -4 }, { -325, 10, -2 }, { 275, 10, -2 }, { 2292, 10, -4 }, { -275, 10, -2 }, { 12708, 10, -4 }, { 125, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { -475, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -94, 10, -2 }, { -22869, 10, -4 }, { -206, 10, -2 }, { -12131, 10, -4 }, { -9046, 10, -4 }, { -306, 10, -2 }, { 24046, 10, -4 }, { -829, 10, -4 }, { 15829, 10, -4 }, { 63, 10, -2 }, { -456, 10, -2 }, { -294, 10, -2 }, { 387, 10, -2 }, { -537, 10, -2 }, { 144, 10, -2 }, { -175, 10, -2 }, { -113, 10, -2 }, { -175, 10, -2 }, { 294, 10, -2 }, { 306, 10, -2 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 }, { 42131, 10, -4 }, { 506, 10, -2 }, { 52869, 10, -4 } }, 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 { 4, 4, 5, 5, 8, 9, 9, 10, 11, 15, 15, 16, 17, 18, 18, 19, 20, 21, 23, 24, 25, 26, 27, 29 }, aid2 { 9, 10, 11, 12, 13, 11, 16, 12, 17, 19, 23, 20, 22, 21, 24, 27, 22, 25, 29, 28, 26, 28, 31, 31 } } } } } }, 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 { 812, 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 4 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C28C1980432C083C00000A803257254008200002102 00088801A874980860B2C095B1942008609600C8C8071C88C08E08000200000200201000040000 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-acetamidophenyl)-2-oxo-quinoxalin-1-yl]-N-(2,4-dim ethylphenyl)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 "2-[3-(2-acetamidophenyl)-2-oxo-1-quinoxalinyl]-N-(2,4-dime thylphenyl)propanamide" }, { 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-acetamidophenyl)-2-oxoquinoxalin-1-yl]-N-(2 ,4-dimethylphenyl)propanamide" }, { 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-acetamidophenyl)-2-oxoquinoxalin-1-yl]-N-(2,4-dime thylphenyl)propanamide" }, { 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-acetamidophenyl)-2-oxidanylidene-quinoxalin-1-yl]- N-(2,4-dimethylphenyl)propanamide" }, { 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-acetamidophenyl)-2-keto-quinoxalin-1-yl]-N-(2,4-di methylphenyl)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/C27H26N4O3/c1-16-13-14-21(17(2)15-16)30-26(33)18( 3)31-24-12-8-7-11-23(24)29-25(27(31)34)20-9-5-6-10-22(20)28-19(4)32/h5-15,18H, 1-4H3,(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 "NKPHZSRUDVFQKK-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 { 37, 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 "454.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.5" }, { 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(C)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4 NC(=O)C)C" }, { 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(C)N2C3=CC=CC=C3N=C(C2=O)C4=CC=CC=C4 NC(=O)C)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 { 909, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.20049070" } }, count { heavy-atom 34, 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 } } }