PC-Compounds ::= { { id { id cid 11977753 }, 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 }, element { o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 11, 7, 10, 11, 8, 11, 20, 12, 16, 30, 32, 29, 8, 9, 16, 12, 15, 17, 18, 23, 14, 25, 26, 29, 21, 22, 19, 37, 38, 21, 39, 22, 40, 24, 27, 41, 42, 43, 44, 45, 24, 46, 47, 48, 49, 50, 51, 52, 53, 28, 30, 31, 54, 55, 32, 33, 34, 35, 56, 36, 57, 36, 58, 59 }, order { double, single, single, single, single, single, single, double, single, double, single, triple, single, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 26096, 10, -4 }, { 41932, 10, -4 }, { 41932, 10, -4 }, { 68714, 10, -4 }, { 60117, 10, -4 }, { 23292, 10, -4 }, { 51394, 10, -4 }, { 51394, 10, -4 }, { 60054, 10, -4 }, { 38825, 10, -4 }, { 36096, 10, -4 }, { 68714, 10, -4 }, { 29505, 10, -4 }, { 32612, 10, -4 }, { 59894, 10, -4 }, { 60054, 10, -4 }, { 2904, 10, -3 }, { 45504, 10, -4 }, { 68874, 10, -4 }, { 38825, 10, -4 }, { 25933, 10, -4 }, { 42397, 10, -4 }, { 77814, 10, -4 }, { 77895, 10, -4 }, { 2, 10, 0 }, { 3901, 10, -3 }, { 68835, 10, -4 }, { 77476, 10, -4 }, { 26399, 10, -4 }, { 60156, 10, -4 }, { 77438, 10, -4 }, { 68758, 10, -4 }, { 86518, 10, -4 }, { 68558, 10, -4 }, { 86558, 10, -4 }, { 77518, 10, -4 }, { 54489, 10, -4 }, { 60054, 10, -4 }, { 24899, 10, -4 }, { 5157, 10, -3 }, { 32932, 10, -4 }, { 36899, 10, -4 }, { 44718, 10, -4 }, { 19867, 10, -4 }, { 46537, 10, -4 }, { 83148, 10, -4 }, { 83276, 10, -4 }, { 18074, 10, -4 }, { 14107, 10, -4 }, { 21926, 10, -4 }, { 40936, 10, -4 }, { 44904, 10, -4 }, { 37084, 10, -4 }, { 82858, 10, -4 }, { 54798, 10, -4 }, { 91863, 10, -4 }, { 63141, 10, -4 }, { 91928, 10, -4 }, { 7747, 10, -3 } }, y { { -26933, 10, -4 }, { -18886, 10, -4 }, { -3498, 10, -3 }, { -31933, 10, -4 }, { 23726, 10, -4 }, { 38145, 10, -4 }, { -21933, 10, -4 }, { -31933, 10, -4 }, { -16933, 10, -4 }, { -9381, 10, -4 }, { -26933, 10, -4 }, { -21933, 10, -4 }, { 19135, 10, -4 }, { 963, 10, -3 }, { -6518, 10, -4 }, { -36933, 10, -4 }, { -7318, 10, -4 }, { -1938, 10, -4 }, { -1241, 10, -4 }, { -44486, 10, -4 }, { 2187, 10, -4 }, { 7568, 10, -4 }, { -16865, 10, -4 }, { -6449, 10, -4 }, { 16028, 10, -4 }, { 22242, 10, -4 }, { 8759, 10, -4 }, { 13793, 10, -4 }, { 2864, 10, -3 }, { 13726, 10, -4 }, { 23793, 10, -4 }, { 28759, 10, -4 }, { 28896, 10, -4 }, { 39174, 10, -4 }, { 39312, 10, -4 }, { 44486, 10, -4 }, { -348, 10, -3 }, { -43133, 10, -4 }, { -11933, 10, -4 }, { -3216, 10, -4 }, { -4256, 10, -3 }, { -50379, 10, -4 }, { -46412, 10, -4 }, { 3465, 10, -4 }, { 12182, 10, -4 }, { -20027, 10, -4 }, { -3369, 10, -4 }, { 21922, 10, -4 }, { 14102, 10, -4 }, { 10135, 10, -4 }, { 16348, 10, -4 }, { 24168, 10, -4 }, { 28135, 10, -4 }, { 10713, 10, -4 }, { 10605, 10, -4 }, { 25755, 10, -4 }, { 4219, 10, -3 }, { 42412, 10, -4 }, { 50686, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 8, 9, 9, 10, 10, 12, 14, 14, 15, 17, 18, 19, 23, 27, 27, 28, 31, 31, 32, 33, 34, 35 }, aid2 { 7, 11, 8, 11, 12, 16, 30, 32, 8, 9, 16, 12, 15, 17, 18, 23, 21, 22, 19, 21, 22, 24, 24, 28, 30, 31, 32, 33, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 872, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371E07BA0000000000000000000000000000001600000003C78 C1020000000058B1FE00001E00000000000E08C11E043FC0F3081000B807346754008280203112 2008D82038749888E0E2C0D1D1942408688602C8C82F1080C00F88000200000200001000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methyl-2-[4-[3-methyl-2-oxo-8-(3-quinolyl)imidazo[4,5-c] quinolin-1-yl]phenyl]propanenitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methyl-2-[4-[3-methyl-2-oxo-8-(3-quinolinyl)-1-imidazo[4 ,5-c]quinolinyl]phenyl]propanenitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c ]quinolin-1-yl)phenyl]propanenitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c ]quinolin-1-yl)phenyl]propanenitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-methyl-2-[4-(3-methyl-2-oxidanylidene-8-quinolin-3-yl-im idazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[2-keto-3-methyl-8-(3-quinolyl)imidazo[4,5-c]quinolin -1-yl]phenyl]-2-methyl-propionitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28 -24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36 /h4-17H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JOGKUKXHTYWRGZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "469.19026037" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H23N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "469.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=C C6=CC=CC=C6N=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=C C6=CC=CC=C6N=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 731, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "469.19026037" } }, count { heavy-atom 36, 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 } } }