PC-Compounds ::= { { id { id cid 52916904 }, 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 }, element { cl, f, f, f, f, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24 }, aid2 { 23, 19, 19, 19, 25, 11, 18, 29, 10, 15, 11, 15, 10, 11, 14, 13, 13, 16, 19, 26, 16, 27, 17, 28, 20, 21, 22, 30, 31, 23, 32, 24, 33, 34, 35, 36, 25, 25, 37 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 107243, 10, -4 }, { 2, 10, 0 }, { 23608, 10, -4 }, { 33674, 10, -4 }, { 107243, 10, -4 }, { 63942, 10, -4 }, { 63942, 10, -4 }, { 72602, 10, -4 }, { 55282, 10, -4 }, { 55282, 10, -4 }, { 63942, 10, -4 }, { 37282, 10, -4 }, { 46342, 10, -4 }, { 46342, 10, -4 }, { 72602, 10, -4 }, { 37282, 10, -4 }, { 81263, 10, -4 }, { 72602, 10, -4 }, { 28641, 10, -4 }, { 89923, 10, -4 }, { 81263, 10, -4 }, { 72602, 10, -4 }, { 98583, 10, -4 }, { 89923, 10, -4 }, { 98583, 10, -4 }, { 46414, 10, -4 }, { 46414, 10, -4 }, { 31924, 10, -4 }, { 58573, 10, -4 }, { 78708, 10, -4 }, { 74723, 10, -4 }, { 89923, 10, -4 }, { 75893, 10, -4 }, { 66402, 10, -4 }, { 72602, 10, -4 }, { 78802, 10, -4 }, { 89923, 10, -4 } }, y { { 1, 10, 0 }, { 20275, 10, -4 }, { 6601, 10, -4 }, { 23882, 10, -4 }, { 3, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { -0, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 10208, 10, -4 }, { 15347, 10, -4 }, { -5347, 10, -4 }, { 1, 10, 0 }, { -208, 10, -4 }, { 15, 10, -1 }, { -2, 10, 0 }, { 15241, 10, -4 }, { 1, 10, 0 }, { 25, 10, -1 }, { -3, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 21546, 10, -4 }, { -11546, 10, -4 }, { -3329, 10, -4 }, { -181, 10, -2 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { 38, 10, -2 }, { 281, 10, -2 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 }, { 362, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 14, 17, 17, 20, 21, 23, 24 }, aid2 { 10, 15, 11, 15, 10, 11, 14, 13, 13, 16, 16, 20, 21, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 45, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07B01C00400000000000000000000000000000000003C60 80000000000000B1F400001D02100000000C0AC11F3C33F0F6C81000A003266264008280292107 A00998A03866988828A2C1DBD1842408689002C8C8271080000E4000006000020000800000C000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-chloro-4-fluoro-phenyl)-N-ethyl-7-(trifluoromethyl)qu inazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-chloro-4-fluorophenyl)-N-ethyl-7-(trifluoromethyl)-4- quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-chloro-4-fluorophenyl)-N-ethyl-7-(trifluoromet hyl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-chloro-4-fluorophenyl)-N-ethyl-7-(trifluoromethyl)qui nazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-chloranyl-4-fluoranyl-phenyl)-N-ethyl-7-(trifluoromet hyl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(3-chloro-4-fluoro-phenyl)-7-(trifluoromethyl)quinazoli n-4-yl]-ethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H12ClF4N3/c1-2-23-16-11-5-4-10(17(20,21)22)8-1 4(11)24-15(25-16)9-3-6-13(19)12(18)7-9/h3-8H,2H2,1H3,(H,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YRCCCKHNBDNXBO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 55, 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 "369.0655877" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H12ClF4N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1=NC(=NC2=C1C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNC1=NC(=NC2=C1C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3)F)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 378, 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 "369.0655877" } }, count { heavy-atom 25, 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 } } }