PC-Compounds ::= { { id { id cid 56592089 }, 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 }, element { f, o, 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, 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, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 22, 20, 31, 21, 32, 5, 10, 13, 12, 14, 15, 25, 30, 33, 10, 11, 12, 15, 14, 17, 16, 19, 34, 35, 18, 36, 22, 23, 20, 37, 21, 38, 24, 25, 21, 26, 27, 39, 29, 40, 41, 28, 42, 28, 43, 33, 30, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, triple, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 32892, 10, -4 }, { 79366, 10, -4 }, { 97104, 10, -4 }, { 52462, 10, -4 }, { 46626, 10, -4 }, { 79244, 10, -4 }, { 26678, 10, -4 }, { 36929, 10, -4 }, { 61924, 10, -4 }, { 61924, 10, -4 }, { 70584, 10, -4 }, { 52462, 10, -4 }, { 49355, 10, -4 }, { 79244, 10, -4 }, { 70584, 10, -4 }, { 49355, 10, -4 }, { 70424, 10, -4 }, { 88344, 10, -4 }, { 3957, 10, -3 }, { 79404, 10, -4 }, { 88425, 10, -4 }, { 3957, 10, -3 }, { 56034, 10, -4 }, { 32892, 10, -4 }, { 36464, 10, -4 }, { 36464, 10, -4 }, { 52927, 10, -4 }, { 43142, 10, -4 }, { 23107, 10, -4 }, { 2, 10, 0 }, { 88006, 10, -4 }, { 105745, 10, -4 }, { 40035, 10, -4 }, { 49561, 10, -4 }, { 55493, 10, -4 }, { 70584, 10, -4 }, { 65019, 10, -4 }, { 93678, 10, -4 }, { 621, 10, -2 }, { 34818, 10, -4 }, { 40604, 10, -4 }, { 30397, 10, -4 }, { 57068, 10, -4 }, { 18966, 10, -4 }, { 13933, 10, -4 }, { 91127, 10, -4 }, { 93364, 10, -4 }, { 84886, 10, -4 }, { 102625, 10, -4 }, { 111103, 10, -4 }, { 108866, 10, -4 } }, y { { -24, 10, -4 }, { 23497, 10, -4 }, { 13255, 10, -4 }, { -20243, 10, -4 }, { -12196, 10, -4 }, { -17196, 10, -4 }, { -43378, 10, -4 }, { 43378, 10, -4 }, { -7196, 10, -4 }, { -17196, 10, -4 }, { -2196, 10, -4 }, { -4148, 10, -4 }, { -29748, 10, -4 }, { -7196, 10, -4 }, { -22196, 10, -4 }, { 5357, 10, -4 }, { 8219, 10, -4 }, { -2127, 10, -4 }, { -3181, 10, -3 }, { 13497, 10, -4 }, { 8289, 10, -4 }, { 7419, 10, -4 }, { 128, 10, -2 }, { -24367, 10, -4 }, { -41316, 10, -4 }, { 16924, 10, -4 }, { 22305, 10, -4 }, { 24367, 10, -4 }, { -2643, 10, -3 }, { -35935, 10, -4 }, { 2853, 10, -3 }, { 8222, 10, -4 }, { 33872, 10, -4 }, { -35945, 10, -4 }, { -30622, 10, -4 }, { -28396, 10, -4 }, { 11257, 10, -4 }, { -5289, 10, -4 }, { 11521, 10, -4 }, { -18474, 10, -4 }, { -4593, 10, -3 }, { 18203, 10, -4 }, { 2692, 10, -3 }, { -21815, 10, -4 }, { -37213, 10, -4 }, { 23173, 10, -4 }, { 31651, 10, -4 }, { 33888, 10, -4 }, { 2865, 10, -4 }, { 5101, 10, -4 }, { 13579, 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, 7, 7, 9, 9, 9, 10, 11, 11, 14, 16, 16, 17, 18, 19, 19, 20, 22, 23, 24, 26, 27, 29 }, aid2 { 5, 10, 12, 14, 15, 25, 30, 10, 11, 12, 15, 14, 17, 18, 22, 23, 20, 21, 24, 25, 21, 26, 27, 29, 28, 28, 30 } } } } } }, 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 { 718, 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 7 }, { 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 0 }, { 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 '00000371E07BB1000000000000000000000000000001600000003C78 81000000000058B1FE00001F00080000000C0CC19E0E3EC6F2081400B20734674400B28C2431B2 2018D8203EFC980DE6E2C4F1DB94B42A66C819CAE80FB0D0F30EE040010200024000C080020400 048000000000000000'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 "4-[7,8-dimethoxy-3-(3-pyridylmethyl)pyrazolo[3,4-c]quinoli n-1-yl]-3-fluoro-benzonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[7,8-dimethoxy-3-(3-pyridinylmethyl)-1-pyrazolo[3,4-c]qu inolinyl]-3-fluorobenzonitrile" }, { 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 "4-[7,8-dimethoxy-3-(pyridin-3-ylmethyl)pyrazolo[3,4-c]quin olin-1-yl]-3-fluorobenzonitrile" }, { 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 "4-[7,8-dimethoxy-3-(pyridin-3-ylmethyl)pyrazolo[3,4-c]quin olin-1-yl]-3-fluorobenzonitrile" }, { 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 "4-[7,8-dimethoxy-3-(pyridin-3-ylmethyl)pyrazolo[3,4-c]quin olin-1-yl]-3-fluoranyl-benzenecarbonitrile" }, { 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 "4-[7,8-dimethoxy-3-(3-pyridylmethyl)pyrazolo[3,4-c]quinoli n-1-yl]-3-fluoro-benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H18FN5O2/c1-32-22-9-18-20(10-23(22)33-2)29-13- 21-24(18)25(17-6-5-15(11-27)8-19(17)26)30-31(21)14-16-4-3-7-28-12-16/h3-10,12- 13H,14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LYPOITVYACISQC-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 { 38, 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 "439.14445300" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H18FN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C3=C(C=N2)N(N=C3C4=C(C=C(C=C4)C#N)F)CC5=C N=CC=C5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C3=C(C=N2)N(N=C3C4=C(C=C(C=C4)C#N)F)CC5=C N=CC=C5)OC" }, { 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 { 858, 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 "439.14445300" } }, 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 } } }