PC-Compounds ::= { { id { id cid 68630047 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 19, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33 }, aid2 { 20, 16, 22, 18, 27, 5, 10, 19, 11, 12, 15, 30, 9, 10, 11, 12, 13, 15, 14, 17, 16, 34, 20, 21, 35, 18, 18, 36, 37, 38, 39, 23, 24, 40, 26, 41, 42, 25, 30, 25, 43, 44, 28, 29, 45, 46, 47, 31, 48, 32, 49, 33, 50, 33, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, double, triple, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 35998, 10, -4 }, { 82472, 10, -4 }, { 100211, 10, -4 }, { 55568, 10, -4 }, { 49732, 10, -4 }, { 82351, 10, -4 }, { 2, 10, 0 }, { 65031, 10, -4 }, { 73691, 10, -4 }, { 65031, 10, -4 }, { 55568, 10, -4 }, { 82351, 10, -4 }, { 7353, 10, -3 }, { 52462, 10, -4 }, { 73691, 10, -4 }, { 82511, 10, -4 }, { 91451, 10, -4 }, { 91531, 10, -4 }, { 52462, 10, -4 }, { 42677, 10, -4 }, { 5914, 10, -3 }, { 91113, 10, -4 }, { 3957, 10, -3 }, { 56034, 10, -4 }, { 46249, 10, -4 }, { 91074, 10, -4 }, { 108852, 10, -4 }, { 82395, 10, -4 }, { 99715, 10, -4 }, { 29785, 10, -4 }, { 82356, 10, -4 }, { 99677, 10, -4 }, { 90997, 10, -4 }, { 68125, 10, -4 }, { 73691, 10, -4 }, { 96784, 10, -4 }, { 46569, 10, -4 }, { 50536, 10, -4 }, { 58355, 10, -4 }, { 65207, 10, -4 }, { 93256, 10, -4 }, { 97215, 10, -4 }, { 60174, 10, -4 }, { 44322, 10, -4 }, { 105731, 10, -4 }, { 114209, 10, -4 }, { 111972, 10, -4 }, { 77038, 10, -4 }, { 105097, 10, -4 }, { 76975, 10, -4 }, { 105034, 10, -4 }, { 90974, 10, -4 } }, y { { -14415, 10, -4 }, { 9106, 10, -4 }, { -1136, 10, -4 }, { -34634, 10, -4 }, { -26587, 10, -4 }, { -31587, 10, -4 }, { 6658, 10, -4 }, { -21587, 10, -4 }, { -16587, 10, -4 }, { -31587, 10, -4 }, { -18539, 10, -4 }, { -21587, 10, -4 }, { -6172, 10, -4 }, { -9034, 10, -4 }, { -36587, 10, -4 }, { -894, 10, -4 }, { -16518, 10, -4 }, { -6102, 10, -4 }, { -44139, 10, -4 }, { -6972, 10, -4 }, { -1591, 10, -4 }, { 14139, 10, -4 }, { 2533, 10, -4 }, { 7914, 10, -4 }, { 9976, 10, -4 }, { 24139, 10, -4 }, { -6169, 10, -4 }, { 29106, 10, -4 }, { 29173, 10, -4 }, { 4596, 10, -4 }, { 39106, 10, -4 }, { 39172, 10, -4 }, { 44139, 10, -4 }, { -3134, 10, -4 }, { -42787, 10, -4 }, { -1968, 10, -3 }, { -42213, 10, -4 }, { -50032, 10, -4 }, { -46065, 10, -4 }, { -287, 10, -3 }, { 8321, 10, -4 }, { 1524, 10, -3 }, { 12529, 10, -4 }, { 1587, 10, -3 }, { -11526, 10, -4 }, { -929, 10, -3 }, { -812, 10, -4 }, { 25985, 10, -4 }, { 26093, 10, -4 }, { 42185, 10, -4 }, { 42293, 10, -4 }, { 50339, 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 }, aid1 { 4, 4, 5, 6, 6, 8, 8, 8, 9, 9, 10, 12, 13, 14, 14, 16, 17, 20, 21, 23, 24, 26, 26, 28, 29, 31, 32 }, aid2 { 5, 10, 11, 12, 15, 9, 10, 11, 12, 13, 15, 17, 16, 20, 21, 18, 18, 23, 24, 25, 25, 28, 29, 31, 32, 33, 33 } } } } } }, 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 { 71, 10, 1 } }, { 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 6 }, { 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 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 "2021.10.14" }, value binary '00000371E07BB1000000000000000000000000000001600000003C60 C1000000000058B1FE00001F00080000000C0CE19E0E3EC6F2081400B20734674400B28C2431B2 2018D8203EFC980DE6E2C4F1DB96BC2AE6C819CAE80FB0D0F30EA0400302000240004080060400 048000000000000000'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 "3-(8-benzyloxy-7-methoxy-3-methyl-pyrazolo[3,4-c]quinolin- 1-yl)-2-fluoro-benzonitrile" }, { 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-fluoro-3-(7-methoxy-3-methyl-8-phenylmethoxy-1-pyrazolo[ 3,4-c]quinolinyl)benzonitrile" }, { 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-fluoro-3-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4 -c]quinolin-1-yl)benzonitrile" }, { 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-fluoro-3-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4 -c]quinolin-1-yl)benzonitrile" }, { 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-fluoranyl-3-(7-methoxy-3-methyl-8-phenylmethoxy-pyrazolo [3,4-c]quinolin-1-yl)benzenecarbonitrile" }, { 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 "3-(8-benzoxy-7-methoxy-3-methyl-pyrazolo[3,4-c]quinolin-1- yl)-2-fluoro-benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H19FN4O2/c1-31-21-14-29-20-12-22(32-2)23(33-15 -16-7-4-3-5-8-16)11-19(20)24(21)26(30-31)18-10-6-9-17(13-28)25(18)27/h3-12,14H ,15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OIADFZDNPLGJMF-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 { 48, 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 "438.14920402" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H19FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OCC4=CC=CC=C4)C(=N1)C5=CC=CC( =C5F)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OCC4=CC=CC=C4)C(=N1)C5=CC=CC( =C5F)C#N" }, { 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 { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "438.14920402" } }, count { heavy-atom 33, 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 } } }