PC-Compounds ::= { { id { id cid 68205116 }, 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 }, 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, 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, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 26, 26, 26, 12, 20, 37, 11, 17, 12, 17, 25, 32, 29, 34, 10, 11, 12, 13, 14, 15, 18, 19, 16, 35, 16, 36, 38, 24, 22, 39, 23, 40, 25, 41, 42, 22, 23, 26, 43, 44, 27, 29, 28, 30, 45, 31, 46, 47, 34, 48, 33, 49, 33, 50, 51, 52 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 2, 10, 0 }, { 23817, 10, -4 }, { 37434, 10, -4 }, { 70916, 10, -4 }, { 65915, 10, -4 }, { 74575, 10, -4 }, { 95915, 10, -4 }, { 100556, 10, -4 }, { 57255, 10, -4 }, { 48315, 10, -4 }, { 57255, 10, -4 }, { 65915, 10, -4 }, { 43416, 10, -4 }, { 39254, 10, -4 }, { 48315, 10, -4 }, { 39254, 10, -4 }, { 74575, 10, -4 }, { 33416, 10, -4 }, { 48515, 10, -4 }, { 80915, 10, -4 }, { 33616, 10, -4 }, { 28517, 10, -4 }, { 43616, 10, -4 }, { 83235, 10, -4 }, { 85915, 10, -4 }, { 28717, 10, -4 }, { 83235, 10, -4 }, { 80916, 10, -4 }, { 91896, 10, -4 }, { 91896, 10, -4 }, { 85916, 10, -4 }, { 100915, 10, -4 }, { 95915, 10, -4 }, { 100556, 10, -4 }, { 33897, 10, -4 }, { 48387, 10, -4 }, { 67815, 10, -4 }, { 33897, 10, -4 }, { 30254, 10, -4 }, { 54715, 10, -4 }, { 86741, 10, -4 }, { 79838, 10, -4 }, { 22318, 10, -4 }, { 46778, 10, -4 }, { 77866, 10, -4 }, { 74716, 10, -4 }, { 91896, 10, -4 }, { 91896, 10, -4 }, { 82816, 10, -4 }, { 107115, 10, -4 }, { 99015, 10, -4 }, { 105925, 10, -4 } }, y { { -2585, 10, -3 }, { -39467, 10, -4 }, { -35649, 10, -4 }, { -4193, 10, -4 }, { 24467, 10, -4 }, { 9467, 10, -4 }, { -12854, 10, -4 }, { 24467, 10, -4 }, { 9467, 10, -4 }, { 412, 10, -3 }, { 19467, 10, -4 }, { 4467, 10, -4 }, { -4597, 10, -4 }, { 9259, 10, -4 }, { 24814, 10, -4 }, { 19675, 10, -4 }, { 19467, 10, -4 }, { -4713, 10, -4 }, { -13199, 10, -4 }, { -4193, 10, -4 }, { -22032, 10, -4 }, { -13431, 10, -4 }, { -21916, 10, -4 }, { 24467, 10, -4 }, { -12854, 10, -4 }, { -3075, 10, -3 }, { 34467, 10, -4 }, { -21513, 10, -4 }, { 19467, 10, -4 }, { 39467, 10, -4 }, { -30174, 10, -4 }, { -21514, 10, -4 }, { -30174, 10, -4 }, { 34467, 10, -4 }, { 6138, 10, -4 }, { 31013, 10, -4 }, { -9562, 10, -4 }, { 22796, 10, -4 }, { 62, 10, -3 }, { -13127, 10, -4 }, { -2073, 10, -4 }, { 1913, 10, -4 }, { -13502, 10, -4 }, { -2725, 10, -3 }, { 37567, 10, -4 }, { -21513, 10, -4 }, { 13267, 10, -4 }, { 45667, 10, -4 }, { -35543, 10, -4 }, { -21514, 10, -4 }, { -35543, 10, -4 }, { 37567, 10, -4 } }, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 13, 13, 14, 15, 18, 19, 21, 21, 24, 24, 25, 27, 28, 30, 31, 32 }, aid2 { 11, 17, 12, 17, 25, 32, 29, 34, 10, 11, 12, 14, 15, 18, 19, 16, 16, 22, 23, 22, 23, 27, 29, 28, 30, 31, 34, 33, 33 } } } } } }, 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 { 638, 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 '00000371E07B81800000000000000000000000000000000000003C78 B1020000000000B1FE00001D00100000000C08C11F143DF0F6C81000A003366764008280293102 A009D8A03864988868E2C0D9D1942408688002C8C8271080C00EC0000040001200008000008000 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-(3-pyridyl)-N-(2-pyridylmethyl)-5-[4-(trifluoromethyl)ph enyl]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-(3-pyridinyl)-N-(2-pyridinylmethyl)-5-[4-(trifluoromethy l)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 "2-pyridin-3-yl-N-(pyridin-2-ylmethyl)-5-[4-(trifluo romethyl)phenyl]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-pyridin-3-yl-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethy l)phenyl]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-pyridin-3-yl-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethy l)phenyl]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-pyridylmethyl-[2-(3-pyridyl)-5-[4-(trifluoromethyl)pheny l]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/C26H18F3N5/c27-26(28,29)19-11-9-17(10-12-19)21-7- 3-8-22-23(21)25(32-16-20-6-1-2-14-31-20)34-24(33-22)18-5-4-13-30-15-18/h1-15H, 16H2,(H,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZXWUUPDLDXZTID-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 { 54, 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 "457.15143008" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H18F3N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=NC(=C1)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=C(C=C4)C(F)(F)F )C5=CN=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=NC(=C1)CNC2=NC(=NC3=CC=CC(=C32)C4=CC=C(C=C4)C(F)(F)F )C5=CN=CC=C5" }, { 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 { 636, 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 "457.15143008" } }, count { heavy-atom 34, 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 } } }