PC-Compounds ::= { { id { id cid 59068564 }, 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 }, element { f, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 26, 4, 8, 12, 4, 9, 10, 15, 14, 15, 40, 15, 21, 9, 10, 11, 13, 16, 17, 18, 19, 21, 35, 20, 33, 34, 22, 36, 23, 37, 24, 38, 25, 39, 28, 29, 41, 26, 42, 26, 43, 27, 44, 27, 45, 46, 30, 47, 31, 48, 32, 49, 32, 50, 51 }, order { single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 71485, 10, -4 }, { 33669, 10, -4 }, { 31978, 10, -4 }, { 26978, 10, -4 }, { 60125, 10, -4 }, { 77445, 10, -4 }, { 68785, 10, -4 }, { 42804, 10, -4 }, { 41759, 10, -4 }, { 51464, 10, -4 }, { 4919, 10, -3 }, { 3159, 10, -3 }, { 51464, 10, -4 }, { 86106, 10, -4 }, { 68785, 10, -4 }, { 58701, 10, -4 }, { 47111, 10, -4 }, { 39021, 10, -4 }, { 22079, 10, -4 }, { 94766, 10, -4 }, { 60125, 10, -4 }, { 66132, 10, -4 }, { 54543, 10, -4 }, { 36942, 10, -4 }, { 2, 10, 0 }, { 64053, 10, -4 }, { 27431, 10, -4 }, { 103426, 10, -4 }, { 94766, 10, -4 }, { 112086, 10, -4 }, { 103426, 10, -4 }, { 112086, 10, -4 }, { 90091, 10, -4 }, { 8212, 10, -3 }, { 46095, 10, -4 }, { 5999, 10, -3 }, { 41215, 10, -4 }, { 44918, 10, -4 }, { 17472, 10, -4 }, { 77445, 10, -4 }, { 60125, 10, -4 }, { 72029, 10, -4 }, { 53254, 10, -4 }, { 4155, 10, -3 }, { 14103, 10, -4 }, { 26142, 10, -4 }, { 103426, 10, -4 }, { 89396, 10, -4 }, { 117456, 10, -4 }, { 103426, 10, -4 }, { 117456, 10, -4 } }, y { { -35061, 10, -4 }, { 5717, 10, -4 }, { -10375, 10, -4 }, { -1715, 10, -4 }, { 1649, 10, -4 }, { 1649, 10, -4 }, { 16649, 10, -4 }, { 1649, 10, -4 }, { -8296, 10, -4 }, { 6649, 10, -4 }, { -14987, 10, -4 }, { 15498, 10, -4 }, { 16649, 10, -4 }, { 6649, 10, -4 }, { 6649, 10, -4 }, { -11897, 10, -4 }, { -24769, 10, -4 }, { 2219, 10, -3 }, { 18588, 10, -4 }, { 1649, 10, -4 }, { 21649, 10, -4 }, { -18588, 10, -4 }, { -3146, 10, -3 }, { 31971, 10, -4 }, { 2837, 10, -3 }, { -2837, 10, -3 }, { 35061, 10, -4 }, { 6649, 10, -4 }, { -8351, 10, -4 }, { 1649, 10, -4 }, { -13351, 10, -4 }, { -8351, 10, -4 }, { 11399, 10, -4 }, { 11399, 10, -4 }, { 19749, 10, -4 }, { -5833, 10, -4 }, { -26685, 10, -4 }, { 20274, 10, -4 }, { 1444, 10, -3 }, { -4551, 10, -4 }, { 27849, 10, -4 }, { -16672, 10, -4 }, { -37524, 10, -4 }, { 3612, 10, -3 }, { 30286, 10, -4 }, { 41126, 10, -4 }, { 12849, 10, -4 }, { -11451, 10, -4 }, { 4749, 10, -4 }, { -19551, 10, -4 }, { -11451, 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 { 2, 2, 3, 3, 5, 5, 7, 7, 8, 10, 11, 11, 12, 12, 13, 16, 17, 18, 19, 20, 20, 22, 23, 24, 25, 28, 29, 30, 31 }, aid2 { 4, 8, 4, 9, 10, 15, 15, 21, 9, 13, 16, 17, 18, 19, 21, 22, 23, 24, 25, 28, 29, 26, 26, 27, 27, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 559, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B81000000000000000000000000000001600000003C60 C100000000000001F400001D00180000000C08C11E0C3DD096C81000A2033467640082842D3112 A019D8A03874988868E2C0D9D1942408688002C8C8271080C00E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-4-[5-(4-fluorophenyl)-3-phenyl-triazol-4-yl]pyrim idin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[5-(4-fluorophenyl)-3-phenyl-4-triazolyl]-N-(phenylmethy l)-2-pyrimidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl ]pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-benzyl-4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]pyrimi din-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[5-(4-fluorophenyl)-3-phenyl-1,2,3-triazol-4-yl]-N-(phen ylmethyl)pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "benzyl-[4-[5-(4-fluorophenyl)-3-phenyl-triazol-4-yl]pyrimi din-2-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H19FN6/c26-20-13-11-19(12-14-20)23-24(32(31-30 -23)21-9-5-2-6-10-21)22-15-16-27-25(29-22)28-17-18-7-3-1-4-8-18/h1-16H,17H2,(H ,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UQNWEJKGENWVDD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "422.16552279" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H19FN6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CNC2=NC=CC(=N2)C3=C(N=NN3C4=CC=CC=C4)C5=CC=C( C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)CNC2=NC=CC(=N2)C3=C(N=NN3C4=CC=CC=C4)C5=CC=C( C=C5)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 685, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "422.16552279" } }, count { heavy-atom 32, 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 } } }