PC-Compounds ::= { { id { id cid 69444136 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { f, f, f, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 39, 39, 40 }, aid2 { 38, 38, 38, 12, 17, 56, 18, 19, 18, 20, 19, 24, 59, 29, 39, 10, 11, 12, 41, 13, 42, 43, 14, 44, 45, 16, 46, 15, 47, 48, 15, 49, 50, 51, 52, 53, 54, 55, 18, 57, 58, 21, 21, 22, 23, 25, 60, 27, 61, 26, 62, 63, 27, 29, 28, 64, 65, 66, 30, 32, 31, 33, 34, 36, 38, 35, 67, 37, 68, 69, 70, 71, 37, 72, 40, 73, 74, 40, 75, 76 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 9, bottom 16, below 46, parity any, type tetrahedral } }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 51005, 10, -4 }, { 54718, 10, -4 }, { 41072, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 28641, 10, -4 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 124583, 10, -4 }, { 107263, 10, -4 }, { 124583, 10, -4 }, { 133243, 10, -4 }, { 133243, 10, -4 }, { 107263, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 55022, 10, -4 }, { 55022, 10, -4 }, { 81282, 10, -4 }, { 45961, 10, -4 }, { 81282, 10, -4 }, { 45961, 10, -4 }, { 89942, 10, -4 }, { 3732, 10, -3 }, { 89942, 10, -4 }, { 37359, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 107263, 10, -4 }, { 28718, 10, -4 }, { 107263, 10, -4 }, { 46038, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 115923, 10, -4 }, { 109817, 10, -4 }, { 113802, 10, -4 }, { 128568, 10, -4 }, { 120598, 10, -4 }, { 107263, 10, -4 }, { 120598, 10, -4 }, { 128568, 10, -4 }, { 139349, 10, -4 }, { 135364, 10, -4 }, { 135364, 10, -4 }, { 139349, 10, -4 }, { 113463, 10, -4 }, { 107263, 10, -4 }, { 101063, 10, -4 }, { 98602, 10, -4 }, { 93927, 10, -4 }, { 85957, 10, -4 }, { 67252, 10, -4 }, { 55094, 10, -4 }, { 55094, 10, -4 }, { 87388, 10, -4 }, { 83402, 10, -4 }, { 75176, 10, -4 }, { 79161, 10, -4 }, { 40604, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 78182, 10, -4 }, { 75912, 10, -4 }, { 84382, 10, -4 }, { 112632, 10, -4 }, { 28742, 10, -4 }, { 112632, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 } }, y { { 27085, 10, -4 }, { 40731, 10, -4 }, { 44444, 10, -4 }, { 15556, 10, -4 }, { 5556, 10, -4 }, { 20556, 10, -4 }, { -9444, 10, -4 }, { 15831, 10, -4 }, { 15556, 10, -4 }, { 5556, 10, -4 }, { 20556, 10, -4 }, { 20556, 10, -4 }, { 556, 10, -4 }, { 15556, 10, -4 }, { 5556, 10, -4 }, { 30556, 10, -4 }, { 20556, 10, -4 }, { 15556, 10, -4 }, { 556, 10, -4 }, { 15556, 10, -4 }, { 5556, 10, -4 }, { 20903, 10, -4 }, { 21, 10, -3 }, { -14444, 10, -4 }, { 15764, 10, -4 }, { -24444, 10, -4 }, { 5348, 10, -4 }, { -29444, 10, -4 }, { 20798, 10, -4 }, { -39444, 10, -4 }, { 30798, 10, -4 }, { -24444, 10, -4 }, { -44444, 10, -4 }, { -44444, 10, -4 }, { -29444, 10, -4 }, { 35831, 10, -4 }, { -39444, 10, -4 }, { 35764, 10, -4 }, { 20864, 10, -4 }, { 30864, 10, -4 }, { 21756, 10, -4 }, { 6633, 10, -4 }, { -27, 10, -3 }, { 25306, 10, -4 }, { 25306, 10, -4 }, { 14356, 10, -4 }, { -4193, 10, -4 }, { -4193, 10, -4 }, { 1448, 10, -3 }, { 21382, 10, -4 }, { -27, 10, -3 }, { 6633, 10, -4 }, { 30556, 10, -4 }, { 36756, 10, -4 }, { 30556, 10, -4 }, { 9356, 10, -4 }, { 25306, 10, -4 }, { 25306, 10, -4 }, { -12544, 10, -4 }, { 27102, 10, -4 }, { -599, 10, -3 }, { -1552, 10, -3 }, { -8618, 10, -4 }, { -23367, 10, -4 }, { -3027, 10, -3 }, { 2227, 10, -4 }, { -18244, 10, -4 }, { -50644, 10, -4 }, { -39074, 10, -4 }, { -47544, 10, -4 }, { -49813, 10, -4 }, { -26344, 10, -4 }, { 42031, 10, -4 }, { -42544, 10, -4 }, { 17785, 10, -4 }, { 33985, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 12, 19, 20, 20, 21, 22, 23, 25, 28, 28, 29, 30, 31, 32, 33, 35, 36, 39 }, aid2 { 18, 19, 18, 20, 29, 39, 16, 21, 21, 22, 23, 25, 27, 27, 30, 32, 31, 33, 36, 35, 37, 37, 40, 40 } } } } } }, 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 { 759, 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 2 }, { 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 9 }, { 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 '00000371F07F81800000000000000000000000000000000000003C78 C1020000000000B1FC00001D00100000000D28C11F143FF0F6C81000A003366764008280293102 A009D8A03864988868E2C0D9D1942408689002C8C8271080C00EC0000040001200008000008000 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 "2-[(1-cyclohexylethylamino)methyl]-N-[2-(o-tolyl)ethyl]-7- [3-(trifluoromethyl)-2-pyridyl]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 "2-[(1-cyclohexylethylamino)methyl]-N-[2-(2-methylphenyl)et hyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-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-[(1-cyclohexylethylamino)methyl]-N-[2-(2-methylph enyl)ethyl]-7-[3-(trifluoromethyl)pyridin-2-yl]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-[(1-cyclohexylethylamino)methyl]-N-[2-(2-methylphenyl)et hyl]-7-[3-(trifluoromethyl)pyridin-2-yl]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 "2-[(1-cyclohexylethylamino)methyl]-N-[2-(2-methylphenyl)et hyl]-7-[3-(trifluoromethyl)pyridin-2-yl]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 "1-cyclohexylethyl-[[4-[2-(o-tolyl)ethylamino]-7-[3-(triflu oromethyl)-2-pyridyl]quinazolin-2-yl]methyl]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/C32H36F3N5/c1-21-9-6-7-10-23(21)16-18-37-31-26-15 -14-25(30-27(32(33,34)35)13-8-17-36-30)19-28(26)39-29(40-31)20-38-22(2)24-11-4 -3-5-12-24/h6-10,13-15,17,19,22,24,38H,3-5,11-12,16,18,20H2,1-2H3,(H,37,39,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QTXXLUNMUFPYAB-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 { 79, 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 "547.29228066" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C32H36F3N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "547.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=CC=C1CCNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F )CNC(C)C5CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=CC=C1CCNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=CC=N4)C(F)(F)F )CNC(C)C5CCCCC5" }, { 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 { 627, 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 "547.29228066" } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }