PC-Compounds ::= { { id { id cid 71180274 }, 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, f, 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, h, h, h, h, h, 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, 8, 9, 11, 11, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 20, 23, 10, 15, 37, 9, 17, 10, 17, 18, 25, 29, 33, 9, 10, 13, 12, 12, 14, 16, 34, 14, 35, 36, 18, 38, 39, 20, 21, 19, 22, 26, 29, 24, 23, 40, 28, 41, 27, 27, 42, 30, 31, 32, 43, 44, 30, 45, 46, 47, 48, 49, 50, 33, 51, 52 }, order { single, single, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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, 52 }, conformers { { x { { 54718, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89961, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 54641, 10, -4 }, { 63701, 10, -4 }, { 63701, 10, -4 }, { 54641, 10, -4 }, { 89961, 10, -4 }, { 46, 10, -1 }, { 89961, 10, -4 }, { 89961, 10, -4 }, { 98622, 10, -4 }, { 46038, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 2868, 10, -3 }, { 37398, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 28718, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89961, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 63773, 10, -4 }, { 63773, 10, -4 }, { 49283, 10, -4 }, { 75932, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 37296, 10, -4 }, { 75932, 10, -4 }, { 37421, 10, -4 }, { 107282, 10, -4 }, { 23361, 10, -4 }, { 75932, 10, -4 }, { 93252, 10, -4 }, { 89961, 10, -4 }, { 104182, 10, -4 }, { 112651, 10, -4 }, { 110382, 10, -4 }, { 121311, 10, -4 }, { 121311, 10, -4 } }, y { { 40071, 10, -4 }, { 20204, 10, -4 }, { -5137, 10, -4 }, { 24863, 10, -4 }, { 9863, 10, -4 }, { -25137, 10, -4 }, { 39863, 10, -4 }, { 9863, 10, -4 }, { 19863, 10, -4 }, { 4863, 10, -4 }, { 20071, 10, -4 }, { 25209, 10, -4 }, { 4516, 10, -4 }, { 9654, 10, -4 }, { -10137, 10, -4 }, { 25104, 10, -4 }, { 19863, 10, -4 }, { -20137, 10, -4 }, { 24863, 10, -4 }, { 35104, 10, -4 }, { 20138, 10, -4 }, { -25137, 10, -4 }, { 25171, 10, -4 }, { 40137, 10, -4 }, { -35137, 10, -4 }, { 19863, 10, -4 }, { 35171, 10, -4 }, { -35137, 10, -4 }, { 34863, 10, -4 }, { -40137, 10, -4 }, { -40137, 10, -4 }, { 24863, 10, -4 }, { 34863, 10, -4 }, { 31409, 10, -4 }, { -1684, 10, -4 }, { 6534, 10, -4 }, { -8237, 10, -4 }, { -11214, 10, -4 }, { -4311, 10, -4 }, { 13938, 10, -4 }, { -22037, 10, -4 }, { 46337, 10, -4 }, { 13663, 10, -4 }, { 38292, 10, -4 }, { -38237, 10, -4 }, { 37963, 10, -4 }, { -46337, 10, -4 }, { -45507, 10, -4 }, { -43237, 10, -4 }, { -34768, 10, -4 }, { 21763, 10, -4 }, { 37963, 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, 8, 9, 11, 11, 13, 16, 16, 18, 19, 19, 20, 21, 22, 23, 24, 25, 26, 28, 32 }, aid2 { 9, 17, 10, 17, 18, 25, 29, 33, 9, 10, 13, 12, 12, 14, 14, 20, 21, 22, 26, 29, 24, 23, 28, 27, 27, 30, 32, 30, 33 } } } } } }, 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 { 624, 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 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 '00000371E07B81800000000000000000000000000000000000003C78 B1020000000000B1FE00001D00100000000C08C11F0C3FF0F6C81000A003366764008280293102 A009D8A03864988868E2C0D9D1942408688002C8C8271080C00EC0000040000200008000008000 040000000000000000'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 "7-(2,5-difluorophenyl)-N-[(6-methyl-2-pyridyl)methyl]-2-(3 -pyridyl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "7-(2,5-difluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]-2- (3-pyridinyl)-4-quinazolinamine" }, { 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 "7-(2,5-difluorophenyl)-N-[(6-methylpyridin-2-yl)met hyl]-2-pyridin-3-ylquinazolin-4-amine" }, { 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 "7-(2,5-difluorophenyl)-N-[(6-methylpyridin-2-yl)methyl]-2- pyridin-3-ylquinazolin-4-amine" }, { 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 "7-[2,5-bis(fluoranyl)phenyl]-N-[(6-methylpyridin-2-yl)meth yl]-2-pyridin-3-yl-quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[7-(2,5-difluorophenyl)-2-(3-pyridyl)quinazolin-4-yl]-[(6- methyl-2-pyridyl)methyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H19F2N5/c1-16-4-2-6-20(31-16)15-30-26-21-9-7-1 7(22-13-19(27)8-10-23(22)28)12-24(21)32-25(33-26)18-5-3-11-29-14-18/h2-14H,15H 2,1H3,(H,30,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ACIBZLGIUMIOFN-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 { 51, 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 "439.16085195" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H19F2N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CC=C1)CNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC(=C4)F)F)C5 =CN=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CC=C1)CNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC(=C4)F)F)C5 =CN=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 636, 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 "439.16085195" } }, 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 } } }