PC-Compounds ::= { { id { id cid 46367596 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 29, 30, 30, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 19, 31, 8, 11, 12, 13, 16, 19, 20, 21, 24, 31, 52, 9, 36, 37, 10, 38, 39, 11, 14, 15, 13, 40, 41, 17, 42, 18, 43, 21, 23, 18, 44, 45, 20, 22, 25, 24, 27, 26, 46, 30, 28, 47, 28, 48, 32, 49, 50, 31, 34, 35, 51, 33, 53, 33, 54, 55, 56, 57, 58, 59, 60, 61 }, order { double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 59, 60, 61 }, conformers { { x { { 35851, 10, -4 }, { 70492, 10, -4 }, { 70492, 10, -4 }, { 44511, 10, -4 }, { 53171, 10, -4 }, { 53171, 10, -4 }, { 61831, 10, -4 }, { 52558, 10, -4 }, { 49511, 10, -4 }, { 3957, 10, -3 }, { 36464, 10, -4 }, { 44511, 10, -4 }, { 53171, 10, -4 }, { 32892, 10, -4 }, { 26678, 10, -4 }, { 44511, 10, -4 }, { 23107, 10, -4 }, { 2, 10, 0 }, { 61831, 10, -4 }, { 61831, 10, -4 }, { 44511, 10, -4 }, { 70492, 10, -4 }, { 35571, 10, -4 }, { 70492, 10, -4 }, { 35571, 10, -4 }, { 26511, 10, -4 }, { 79152, 10, -4 }, { 26511, 10, -4 }, { 53171, 10, -4 }, { 79152, 10, -4 }, { 61831, 10, -4 }, { 87812, 10, -4 }, { 87812, 10, -4 }, { 53171, 10, -4 }, { 44511, 10, -4 }, { 58227, 10, -4 }, { 5565, 10, -3 }, { 48886, 10, -4 }, { 55579, 10, -4 }, { 55292, 10, -4 }, { 59277, 10, -4 }, { 34818, 10, -4 }, { 24752, 10, -4 }, { 18966, 10, -4 }, { 13933, 10, -4 }, { 35643, 10, -4 }, { 35643, 10, -4 }, { 21153, 10, -4 }, { 79152, 10, -4 }, { 21153, 10, -4 }, { 53171, 10, -4 }, { 56462, 10, -4 }, { 79152, 10, -4 }, { 93181, 10, -4 }, { 93181, 10, -4 }, { 59371, 10, -4 }, { 53171, 10, -4 }, { 46971, 10, -4 }, { 41411, 10, -4 }, { 39142, 10, -4 }, { 47611, 10, -4 } }, y { { -16108, 10, -4 }, { -6108, 10, -4 }, { 43892, 10, -4 }, { -31108, 10, -4 }, { -6108, 10, -4 }, { 13892, 10, -4 }, { 28892, 10, -4 }, { -36944, 10, -4 }, { -46406, 10, -4 }, { -46449, 10, -4 }, { -36944, 10, -4 }, { -21108, 10, -4 }, { -16108, 10, -4 }, { -53892, 10, -4 }, { -34882, 10, -4 }, { -1108, 10, -4 }, { -5183, 10, -3 }, { -42325, 10, -4 }, { -1108, 10, -4 }, { 8892, 10, -4 }, { 8892, 10, -4 }, { 13892, 10, -4 }, { -6454, 10, -4 }, { 23892, 10, -4 }, { 14239, 10, -4 }, { -1316, 10, -4 }, { 8892, 10, -4 }, { 91, 10, -2 }, { 43892, 10, -4 }, { 28892, 10, -4 }, { 38892, 10, -4 }, { 13892, 10, -4 }, { 23892, 10, -4 }, { 53892, 10, -4 }, { 38892, 10, -4 }, { -39454, 10, -4 }, { -3157, 10, -3 }, { -52575, 10, -4 }, { -47676, 10, -4 }, { -21934, 10, -4 }, { -15031, 10, -4 }, { -59785, 10, -4 }, { -28988, 10, -4 }, { -56445, 10, -4 }, { -41046, 10, -4 }, { -12654, 10, -4 }, { 20438, 10, -4 }, { -4437, 10, -4 }, { 2692, 10, -4 }, { 12221, 10, -4 }, { 37692, 10, -4 }, { 25792, 10, -4 }, { 35092, 10, -4 }, { 10792, 10, -4 }, { 26992, 10, -4 }, { 53892, 10, -4 }, { 60092, 10, -4 }, { 53892, 10, -4 }, { 44262, 10, -4 }, { 35792, 10, -4 }, { 33523, 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, 10, 10, 11, 14, 15, 16, 16, 17, 19, 21, 22, 22, 23, 24, 25, 26, 27, 30, 32 }, aid2 { 16, 19, 20, 21, 11, 14, 15, 17, 18, 21, 23, 18, 20, 25, 24, 27, 26, 30, 28, 28, 32, 33, 33 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 855, 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 4 }, { 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 '00000371E07BB0000000000000000000000000000001600000003060 C1000000000058815000001E00100000000D08C1980432C083C00000A803257254008200002102 00088801A874980860B2C095B1942008609600C8C8071C88808E00000000000200200000000000 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 "N-[2-[4-(2-indolin-1-yl-2-oxo-ethyl)-3-oxo-quinoxalin-2-yl ]phenyl]-2-methyl-propanamide" }, { 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 "N-[2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-oxo-2-qui noxalinyl]phenyl]-2-methylpropanamide" }, { 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 "N-[2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ox oquinoxalin-2-yl]phenyl]-2-methylpropanamide" }, { 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 "N-[2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-oxoquinox alin-2-yl]phenyl]-2-methylpropanamide" }, { 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 "N-[2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]- 3-oxidanylidene-quinoxalin-2-yl]phenyl]-2-methyl-propanamide" }, { 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 "N-[2-[4-(2-indolin-1-yl-2-keto-ethyl)-3-keto-quinoxalin-2- yl]phenyl]-2-methyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H26N4O3/c1-18(2)27(34)30-21-11-5-4-10-20(21)26 -28(35)32(24-14-8-6-12-22(24)29-26)17-25(33)31-16-15-19-9-3-7-13-23(19)31/h3-1 4,18H,15-17H2,1-2H3,(H,30,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YQYOZBDXIHMPFO-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 { 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 "466.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC(=O)N4CCC5=C C=CC=C54" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(=O)NC1=CC=CC=C1C2=NC3=CC=CC=C3N(C2=O)CC(=O)N4CCC5=C C=CC=C54" }, { 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 { 821, 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 "466.20049070" } }, 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 } } }