PC-Compounds ::= { { id { id cid 71180483 }, 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 }, element { f, f, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 29, 29, 30, 31 }, aid2 { 26, 28, 11, 18, 35, 10, 16, 11, 16, 25, 30, 22, 31, 23, 31, 10, 11, 14, 13, 13, 15, 17, 32, 15, 33, 34, 19, 22, 23, 20, 21, 24, 25, 26, 36, 27, 37, 39, 40, 29, 38, 41, 28, 28, 42, 30, 43, 44, 45 }, order { single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 107263, 10, -4 }, { 107263, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 45961, 10, -4 }, { 55022, 10, -4 }, { 55022, 10, -4 }, { 45961, 10, -4 }, { 81282, 10, -4 }, { 3732, 10, -3 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 107263, 10, -4 }, { 20038, 10, -4 }, { 55094, 10, -4 }, { 55094, 10, -4 }, { 40604, 10, -4 }, { 67252, 10, -4 }, { 89942, 10, -4 }, { 75912, 10, -4 }, { 98602, 10, -4 }, { 4274, 10, -3 }, { 28617, 10, -4 }, { 84573, 10, -4 }, { 89942, 10, -4 }, { 112632, 10, -4 }, { 112632, 10, -4 }, { 14681, 10, -4 } }, y { { -12637, 10, -4 }, { -32637, 10, -4 }, { -12637, 10, -4 }, { 17363, 10, -4 }, { 2363, 10, -4 }, { 32363, 10, -4 }, { 32637, 10, -4 }, { 17671, 10, -4 }, { 2363, 10, -4 }, { 12363, 10, -4 }, { -2637, 10, -4 }, { 12571, 10, -4 }, { 17709, 10, -4 }, { -2984, 10, -4 }, { 2154, 10, -4 }, { 12363, 10, -4 }, { 17604, 10, -4 }, { -17637, 10, -4 }, { 17363, 10, -4 }, { -12637, 10, -4 }, { -27637, 10, -4 }, { 27604, 10, -4 }, { 12638, 10, -4 }, { 12363, 10, -4 }, { 27363, 10, -4 }, { -17637, 10, -4 }, { -32637, 10, -4 }, { -27637, 10, -4 }, { 17363, 10, -4 }, { 27363, 10, -4 }, { 27671, 10, -4 }, { 23909, 10, -4 }, { -9184, 10, -4 }, { -966, 10, -4 }, { -15737, 10, -4 }, { -6437, 10, -4 }, { -30737, 10, -4 }, { 6163, 10, -4 }, { 30683, 10, -4 }, { 6438, 10, -4 }, { 30463, 10, -4 }, { -38837, 10, -4 }, { 14263, 10, -4 }, { 30463, 10, -4 }, { 30792, 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 }, aid1 { 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 14, 17, 17, 18, 18, 19, 19, 20, 21, 24, 26, 27, 29 }, aid2 { 10, 16, 11, 16, 25, 30, 22, 31, 23, 31, 10, 11, 14, 13, 13, 15, 15, 22, 23, 20, 21, 24, 25, 26, 27, 29, 28, 28, 30 } } } } } }, 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 { 576, 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 8 }, { 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 1 }, { 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 4 }, { 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 '00000371C07B81800000000000000000000000000000000000003C78 B1020000000000B1FE00001D00100000000C08C11F0C3DF0F6C81000A003366764008280293102 A009D8203864988828E2C0D9D1842408689002C8C8271080C00EC0000040000200008000008000 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 "N-(3,4-difluorophenyl)-2-(3-pyridyl)-7-pyrimidin-5-yl-quin azolin-4-amine" }, { 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 "N-(3,4-difluorophenyl)-2-(3-pyridinyl)-7-(5-pyrimidinyl)-4 -quinazolinamine" }, { 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 "N-(3,4-difluorophenyl)-2-pyridin-3-yl-7-pyrimidin-5 -ylquinazolin-4-amine" }, { 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 "N-(3,4-difluorophenyl)-2-pyridin-3-yl-7-pyrimidin-5-ylquin azolin-4-amine" }, { 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 "N-[3,4-bis(fluoranyl)phenyl]-2-pyridin-3-yl-7-pyrimidin-5- yl-quinazolin-4-amine" }, { 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 "(3,4-difluorophenyl)-[2-(3-pyridyl)-7-(5-pyrimidyl)quinazo lin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H14F2N6/c24-19-6-4-17(9-20(19)25)29-23-18-5-3- 14(16-11-27-13-28-12-16)8-21(18)30-22(31-23)15-2-1-7-26-10-15/h1-13H,(H,29,30, 31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BKRGGPHNXGCGQN-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 { 41, 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 "412.12480080" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H14F2N6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CN=C1)C2=NC3=C(C=CC(=C3)C4=CN=CN=C4)C(=N2)NC5=CC(=C (C=C5)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CN=C1)C2=NC3=C(C=CC(=C3)C4=CN=CN=C4)C(=N2)NC5=CC(=C (C=C5)F)F" }, { 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 { 765, 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 "412.12480080" } }, count { heavy-atom 31, 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 } } }