PC-Compounds ::= { { id { id cid 49853271 }, 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 }, element { cl, f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 27, 22, 22, 22, 9, 13, 32, 9, 11, 10, 11, 9, 10, 16, 17, 12, 14, 18, 15, 30, 31, 19, 22, 23, 24, 20, 33, 21, 34, 25, 35, 26, 36, 21, 37, 38, 27, 39, 28, 40, 26, 41, 42, 29, 29, 43, 44 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 38, 10, -1 }, { 82641, 10, -4 }, { 72641, 10, -4 }, { 62641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 6935, 10, -3 }, { 55321, 10, -4 } }, y { { -4, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { 4653, 10, -4 }, { 25347, 10, -4 }, { 35, 10, -1 }, { 25, 10, -1 }, { 9792, 10, -4 }, { 20208, 10, -4 }, { 1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -81, 10, -2 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { 381, 10, -2 }, { 219, 10, -2 }, { 6671, 10, -4 }, { 23329, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 } }, 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, 8, 8, 8, 10, 12, 12, 14, 15, 15, 16, 17, 18, 19, 20, 23, 24, 25, 27, 28 }, aid2 { 9, 11, 10, 11, 9, 10, 16, 17, 14, 18, 19, 23, 24, 20, 21, 25, 26, 21, 27, 28, 26, 29, 29 } } } } } }, 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 { 532, 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 6 }, { 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 4 }, { 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 '00000371C07B01800400000000000000000000000000000000003C60 C1000000000000B1F400001D02100000000C0AC11F3431F0F6C81000A003266264008280292107 A00998A03866988828A2C1DBD1842408688002C8C8271080800E80000020001200000000004000 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 "N-[(3-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]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 "N-[(3-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]-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 "N-[(3-chlorophenyl)methyl]-2-[2-(trifluoromethyl)ph enyl]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 "N-[(3-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]qu inazolin-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 "N-[(3-chlorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]qu inazolin-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 "(3-chlorobenzyl)-[2-[2-(trifluoromethyl)phenyl]quinazolin- 4-yl]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/C22H15ClF3N3/c23-15-7-5-6-14(12-15)13-27-20-17-9- 2-4-11-19(17)28-21(29-20)16-8-1-3-10-18(16)22(24,25)26/h1-12H,13H2,(H,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NQFCAWZPJPPEAU-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 { 65, 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 "413.0906597" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H15ClF3N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC(=CC=C4)Cl)C(F)( F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC(=CC=C4)Cl)C(F)( F)F" }, { 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 "413.0906597" } }, count { heavy-atom 29, 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 } } }