PC-Compounds ::= { { id { id cid 53383122 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 10, 12, 9, 11, 12, 10, 16, 39, 13, 14, 7, 8, 9, 33, 8, 34, 35, 36, 37, 10, 38, 13, 15, 14, 17, 18, 19, 40, 20, 21, 22, 41, 23, 24, 22, 42, 25, 27, 26, 28, 43, 30, 44, 31, 45, 29, 46, 29, 47, 48, 49, 50, 51, 52, 53, 54, 32, 55, 32, 56, 57 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 6, bottom 10, below 38, 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 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 68301, 10, -4 }, { 73301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 37041, 10, -4 }, { 3732, 10, -3 }, { 37041, 10, -4 }, { 71962, 10, -4 }, { 27981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 27981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 64906, 10, -4 }, { 63552, 10, -4 }, { 73051, 10, -4 }, { 79127, 10, -4 }, { 74378, 10, -4 }, { 49272, 10, -4 }, { 5135, 10, -3 }, { 37113, 10, -4 }, { 37113, 10, -4 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 14631, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 } }, y { { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { -1866, 10, -3 }, { -1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4653, 10, -4 }, { -25, 10, -1 }, { 25347, 10, -4 }, { 25, 10, -1 }, { 9792, 10, -4 }, { -35, 10, -1 }, { -2, 10, 0 }, { 20208, 10, -4 }, { 2, 10, 0 }, { 35, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -4011, 10, -4 }, { -22646, 10, -4 }, { -22646, 10, -4 }, { -1212, 10, -3 }, { -3894, 10, -4 }, { -19, 10, -2 }, { -231, 10, -2 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { 6671, 10, -4 }, { 23329, 10, -4 }, { 138, 10, -2 }, { 381, 10, -2 }, { -462, 10, -2 }, { -219, 10, -2 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 10, -4 }, { -1, 10, 0 }, { -38, 10, -2 }, { -1, 10, 0 }, { -381, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 381, 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 { 3, 3, 5, 5, 9, 11, 11, 12, 13, 15, 16, 16, 17, 18, 18, 19, 20, 21, 23, 24, 25, 26, 30, 31 }, aid2 { 11, 12, 13, 14, 10, 13, 15, 14, 17, 19, 20, 21, 22, 23, 24, 22, 25, 26, 30, 31, 29, 29, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 729, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30000000000000000000000018000000000000003060 C1000000000000815000001E00100000000D28C1980432C083C00000A803257254008200002102 00088801A874980860B2C095B1942008609600C8C8071888C08E00000200000200200000040000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenyl-qui noxalin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenyl-1-q uinoxalinyl)acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxo-3-phe nylquinoxalin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquin oxalin-1-yl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-oxidanylidene-3- phenyl-quinoxalin-1-yl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclopropyl-N-(2,6-dimethylphenyl)-2-(2-keto-3-phenyl-qu inoxalin-1-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H25N3O2/c1-17-9-8-10-18(2)23(17)29-26(31)25(20 -15-16-20)30-22-14-7-6-13-21(22)28-24(27(30)32)19-11-4-3-5-12-19/h3-14,20,25H, 15-16H2,1-2H3,(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MMHVQCXKVFNTGZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "423.19467705" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H25N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C)NC(=O)C(C2CC2)N3C4=CC=CC=C4N=C(C3=O)C5=CC =CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C)NC(=O)C(C2CC2)N3C4=CC=CC=C4N=C(C3=O)C5=CC =CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 618, 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 "423.19467705" } }, count { heavy-atom 32, 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 } } }