PC-Compounds ::= { { id { id cid 71165134 }, 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 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 26, 16, 30, 8, 28, 9, 10, 13, 11, 12, 14, 13, 19, 18, 19, 56, 57, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 15, 16, 17, 18, 20, 21, 22, 42, 23, 25, 26, 43, 24, 44, 24, 45, 27, 46, 47, 28, 29, 27, 48, 31, 32, 49, 50, 51, 52, 33, 53, 33, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 37981, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 2932, 10, -3 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 4452, 10, -3 }, { 40535, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 40535, 10, -4 }, { 4452, 10, -3 }, { 66082, 10, -4 }, { 70067, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 41272, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 55301, 10, -4 }, { 23284, 10, -4 }, { 81282, 10, -4 }, { 26221, 10, -4 }, { 23951, 10, -4 }, { 3242, 10, -3 }, { 81282, 10, -4 }, { 95312, 10, -4 }, { 95312, 10, -4 }, { 58592, 10, -4 }, { 69331, 10, -4 } }, y { { 5708, 10, -4 }, { -3405, 10, -3 }, { 4095, 10, -3 }, { -405, 10, -3 }, { -2405, 10, -3 }, { 1095, 10, -3 }, { 2595, 10, -3 }, { 5095, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { -1905, 10, -3 }, { -1905, 10, -3 }, { 595, 10, -3 }, { -3405, 10, -3 }, { 1095, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { 2095, 10, -3 }, { 2095, 10, -3 }, { 5603, 10, -4 }, { -4905, 10, -3 }, { -4905, 10, -3 }, { 26297, 10, -4 }, { -5405, 10, -3 }, { 2595, 10, -3 }, { 10742, 10, -4 }, { 21158, 10, -4 }, { 3595, 10, -3 }, { 2095, 10, -3 }, { -3905, 10, -3 }, { 4095, 10, -3 }, { 2595, 10, -3 }, { 3595, 10, -3 }, { -3224, 10, -4 }, { -10127, 10, -4 }, { -10127, 10, -4 }, { -3224, 10, -4 }, { -17973, 10, -4 }, { -24876, 10, -4 }, { -24876, 10, -4 }, { -17973, 10, -4 }, { -3595, 10, -3 }, { -596, 10, -4 }, { -5215, 10, -3 }, { -5215, 10, -3 }, { 32496, 10, -4 }, { -6025, 10, -3 }, { 24279, 10, -4 }, { 1475, 10, -3 }, { -33681, 10, -4 }, { -4215, 10, -3 }, { -44419, 10, -4 }, { 4715, 10, -3 }, { 2285, 10, -3 }, { 3905, 10, -3 }, { 5405, 10, -3 }, { 5405, 10, -3 } }, 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 }, aid1 { 6, 6, 7, 7, 13, 14, 14, 15, 15, 16, 17, 18, 20, 21, 22, 23, 25, 25, 26, 28, 29, 31, 32 }, aid2 { 13, 19, 18, 19, 15, 16, 17, 18, 20, 21, 22, 23, 26, 24, 24, 27, 28, 29, 27, 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 { 622, 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 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 '00000371E07BB1000000000000000000000000000000000000003C78 C1020000000000B1F400001F00140000000C0CC19F0E33F6F7081400A003266264008288292122 A00998203F6C988E6EA2C4F9DB9534286EC013D8E82790C0200E00000000000A10000000000000 142000000000000000'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 "O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinaz olin-2-yl]phenyl]hydroxylamine" }, { 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 "O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-qui nazolinyl]phenyl]hydroxylamine" }, { 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 "O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl ]quinazolin-2-yl]phenyl]hydroxylamine" }, { 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 "O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinaz olin-2-yl]phenyl]hydroxylamine" }, { 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 "O-[2-[6-fluoranyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]qui nazolin-2-yl]phenyl]hydroxylamine" }, { 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 "O-[2-[6-fluoro-4-[4-(2-methoxyphenyl)piperazino]quinazolin -2-yl]phenyl]hydroxylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H24FN5O2/c1-32-23-9-5-3-7-21(23)30-12-14-31(15 -13-30)25-19-16-17(26)10-11-20(19)28-24(29-25)18-6-2-4-8-22(18)33-27/h2-11,16H ,12-15,27H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RTNIOJOLAMSGAJ-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 { 45, 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 "445.19140319" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H24FN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=C3C=C(C=C4)F)C5=CC=CC=C5 ON" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=C3C=C(C=C4)F)C5=CC=CC=C5 ON" }, { 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 { 767, 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 "445.19140319" } }, 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 } } }