PC-Compounds ::= { { id { id cid 64981468 }, 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 }, element { cl, f, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 17, 19, 8, 9, 9, 10, 10, 21, 26, 8, 10, 12, 9, 11, 13, 14, 15, 16, 17, 22, 19, 23, 18, 24, 20, 25, 27, 28, 29, 18, 30, 20, 31, 32, 33, 34 }, order { single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 81282, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 81282, 10, -4 }, { 37702, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 37773, 10, -4 }, { 67252, 10, -4 }, { 37773, 10, -4 }, { 95312, 10, -4 }, { 49932, 10, -4 }, { 75082, 10, -4 }, { 81282, 10, -4 }, { 87482, 10, -4 }, { 23284, 10, -4 }, { 95312, 10, -4 }, { 60862, 10, -4 }, { 69331, 10, -4 }, { 67062, 10, -4 } }, y { { -15241, 10, -4 }, { 3, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { -15347, 10, -4 }, { 15, 10, -1 }, { 5347, 10, -4 }, { 5, 10, -1 }, { -1, 10, 0 }, { -10208, 10, -4 }, { 208, 10, -4 }, { 2, 10, 0 }, { 15, 10, -1 }, { -3, 10, 0 }, { -21546, 10, -4 }, { 181, 10, -2 }, { 11546, 10, -4 }, { 19, 10, -2 }, { -281, 10, -2 }, { -1, 10, 0 }, { -162, 10, -2 }, { -1, 10, 0 }, { 3329, 10, -4 }, { 181, 10, -2 }, { -35369, 10, -4 }, { -331, 10, -2 }, { -24631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 6, 6, 7, 7, 8, 11, 12, 13, 14, 15, 17, 19 }, aid2 { 8, 9, 9, 10, 8, 10, 12, 11, 13, 14, 15, 17, 19, 18, 20, 18, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 356, 10, 0 } }, { 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 4 }, { 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 2 }, { 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 '00000371C07B01000400000000000000000000000000000000003C60 80000000000000B1F400001D02100000000C0A811F2C33F0F6C81000A003266264008280292107 A00998A03866988828A2C1DBD1842408688002C8C8271080800E80004020001200000000804000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-chloro-2-(5-fluoro-2-methyl-phenyl)-N-methyl-quinazolin- 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 "6-chloro-2-(5-fluoro-2-methylphenyl)-N-methyl-4-quinazolin amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-chloro-2-(5-fluoro-2-methylphenyl)-N-methylquinaz olin-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 "6-chloro-2-(5-fluoro-2-methylphenyl)-N-methylquinazolin-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 "6-chloranyl-2-(5-fluoranyl-2-methyl-phenyl)-N-methyl-quina zolin-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 "[6-chloro-2-(5-fluoro-2-methyl-phenyl)quinazolin-4-yl]-met hyl-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/C16H13ClFN3/c1-9-3-5-11(18)8-12(9)16-20-14-6-4-10 (17)7-13(14)15(19-2)21-16/h3-8H,1-2H3,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NHLCIENMZRGCMV-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 { 46, 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 "301.0782033" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H13ClFN3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.74" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)F)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)F)C2=NC3=C(C=C(C=C3)Cl)C(=N2)NC" }, { 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 "301.0782033" } }, count { heavy-atom 21, 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 } } }