PC-Compounds ::= { { id { id cid 55393903 }, 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 }, element { f, f, f, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 29, 29, 13, 14, 9, 10, 11, 16, 21, 44, 21, 25, 23, 25, 12, 30, 31, 13, 32, 33, 14, 34, 35, 15, 17, 36, 37, 38, 39, 16, 18, 40, 41, 19, 42, 20, 43, 20, 45, 46, 22, 23, 24, 26, 27, 47, 29, 28, 48, 28, 49, 50 }, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, 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 }, conformers { { x { { 68981, 10, -4 }, { 72641, 10, -4 }, { 58981, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 75196, 10, -4 }, { 79181, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 41291, 10, -4 }, { 55321, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 1951, 10, -3 }, { 3317, 10, -3 }, { 3683, 10, -3 }, { -3183, 10, -3 }, { -2183, 10, -3 }, { -183, 10, -3 }, { 1317, 10, -3 }, { 2817, 10, -3 }, { -1683, 10, -3 }, { -1683, 10, -3 }, { -3183, 10, -3 }, { -2183, 10, -3 }, { -2183, 10, -3 }, { -3683, 10, -3 }, { -1683, 10, -3 }, { -683, 10, -3 }, { -3183, 10, -3 }, { -2183, 10, -3 }, { -3683, 10, -3 }, { -3183, 10, -3 }, { 817, 10, -3 }, { 1317, 10, -3 }, { 2317, 10, -3 }, { 7823, 10, -4 }, { 2317, 10, -3 }, { 28516, 10, -4 }, { 12962, 10, -4 }, { 23378, 10, -4 }, { 2817, 10, -3 }, { -12081, 10, -4 }, { -12081, 10, -4 }, { -12081, 10, -4 }, { -12081, 10, -4 }, { -30753, 10, -4 }, { -37656, 10, -4 }, { -22907, 10, -4 }, { -16004, 10, -4 }, { -4158, 10, -3 }, { -4158, 10, -3 }, { -7907, 10, -4 }, { -1004, 10, -4 }, { -3493, 10, -3 }, { -1873, 10, -3 }, { -493, 10, -3 }, { -4303, 10, -3 }, { -3493, 10, -3 }, { 1624, 10, -4 }, { 34716, 10, -4 }, { 9841, 10, -4 }, { 26499, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 12, 12, 15, 17, 18, 19, 21, 22, 22, 23, 24, 26, 27 }, aid2 { 21, 25, 23, 25, 15, 17, 18, 19, 20, 20, 22, 23, 24, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 515, 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 8 }, { 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 5 }, { 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 '00000371E07BA1800000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000C08E19F1631F0F7C81400A003266264008280292102 A00998A03864988A28A2C0D9D1872408688002D8C8271080800E80000000001200000000000000 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-[[2-(morpholinomethyl)phenyl]methyl]-2-(trifluoromethyl) 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 "N-[[2-(4-morpholinylmethyl)phenyl]methyl]-2-(trifluorometh yl)-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-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-(trifl uoromethyl)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-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-(trifluoromet hyl)quinazolin-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-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-(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-(morpholinomethyl)benzyl]-[2-(trifluoromethyl)quinazoli n-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/C21H21F3N4O/c22-21(23,24)20-26-18-8-4-3-7-17(18)1 9(27-20)25-13-15-5-1-2-6-16(15)14-28-9-11-29-12-10-28/h1-8H,9-14H2,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WTPNEIVVUCWVCN-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 { 37, 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 "402.16674579" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H21F3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1COCCN1CC2=CC=CC=C2CNC3=NC(=NC4=CC=CC=C43)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 "C1COCCN1CC2=CC=CC=C2CNC3=NC(=NC4=CC=CC=C43)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 { 503, 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 "402.16674579" } }, 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 } } }