PC-Compounds ::= { { id { id cid 10225857 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 33 }, aid2 { 34, 5, 9, 13, 8, 15, 36, 12, 15, 6, 11, 15, 27, 10, 14, 35, 11, 12, 17, 18, 16, 19, 20, 21, 37, 38, 39, 25, 26, 28, 40, 29, 41, 27, 42, 23, 43, 24, 44, 23, 24, 33, 45, 46, 31, 47, 32, 48, 49, 30, 50, 30, 51, 52, 34, 53, 34, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 14, below 35, 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 }, conformers { { x { { 71485, 10, -4 }, { 33669, 10, -4 }, { 77445, 10, -4 }, { 60125, 10, -4 }, { 26978, 10, -4 }, { 31978, 10, -4 }, { 68785, 10, -4 }, { 86106, 10, -4 }, { 42804, 10, -4 }, { 94766, 10, -4 }, { 41759, 10, -4 }, { 51464, 10, -4 }, { 3159, 10, -3 }, { 86106, 10, -4 }, { 68785, 10, -4 }, { 4919, 10, -3 }, { 103426, 10, -4 }, { 94766, 10, -4 }, { 51464, 10, -4 }, { 39021, 10, -4 }, { 22079, 10, -4 }, { 27431, 10, -4 }, { 36942, 10, -4 }, { 2, 10, 0 }, { 58701, 10, -4 }, { 47111, 10, -4 }, { 60125, 10, -4 }, { 112086, 10, -4 }, { 103426, 10, -4 }, { 112086, 10, -4 }, { 66132, 10, -4 }, { 54543, 10, -4 }, { 25352, 10, -4 }, { 64053, 10, -4 }, { 86106, 10, -4 }, { 77445, 10, -4 }, { 92305, 10, -4 }, { 86106, 10, -4 }, { 79906, 10, -4 }, { 103426, 10, -4 }, { 89396, 10, -4 }, { 46095, 10, -4 }, { 44918, 10, -4 }, { 17472, 10, -4 }, { 4155, 10, -3 }, { 14103, 10, -4 }, { 5999, 10, -3 }, { 41215, 10, -4 }, { 60125, 10, -4 }, { 117456, 10, -4 }, { 103426, 10, -4 }, { 117456, 10, -4 }, { 72029, 10, -4 }, { 53254, 10, -4 }, { 31417, 10, -4 }, { 24063, 10, -4 }, { 19288, 10, -4 } }, y { { -39952, 10, -4 }, { 826, 10, -4 }, { -3241, 10, -4 }, { -3241, 10, -4 }, { -6606, 10, -4 }, { -15266, 10, -4 }, { 11759, 10, -4 }, { 1759, 10, -4 }, { -3241, 10, -4 }, { -3241, 10, -4 }, { -13187, 10, -4 }, { 1759, 10, -4 }, { 10607, 10, -4 }, { 11759, 10, -4 }, { 1759, 10, -4 }, { -19878, 10, -4 }, { 1759, 10, -4 }, { -13241, 10, -4 }, { 11759, 10, -4 }, { 17299, 10, -4 }, { 13698, 10, -4 }, { 3017, 10, -3 }, { 2708, 10, -3 }, { 23479, 10, -4 }, { -16788, 10, -4 }, { -29659, 10, -4 }, { 16759, 10, -4 }, { -3241, 10, -4 }, { -18241, 10, -4 }, { -13241, 10, -4 }, { -23479, 10, -4 }, { -36351, 10, -4 }, { 39952, 10, -4 }, { -33261, 10, -4 }, { -4441, 10, -4 }, { -9441, 10, -4 }, { 11759, 10, -4 }, { 17959, 10, -4 }, { 11759, 10, -4 }, { 7959, 10, -4 }, { -16341, 10, -4 }, { 14859, 10, -4 }, { 15383, 10, -4 }, { 9549, 10, -4 }, { 31229, 10, -4 }, { 25395, 10, -4 }, { -10723, 10, -4 }, { -31575, 10, -4 }, { 22959, 10, -4 }, { -141, 10, -4 }, { -24441, 10, -4 }, { -16341, 10, -4 }, { -21563, 10, -4 }, { -42415, 10, -4 }, { 41241, 10, -4 }, { 46016, 10, -4 }, { 38663, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 6, 7, 7, 8, 9, 10, 10, 12, 13, 13, 16, 16, 17, 18, 19, 20, 21, 22, 22, 25, 26, 28, 29, 31, 32 }, aid2 { 5, 9, 12, 15, 6, 11, 15, 27, 14, 11, 17, 18, 19, 20, 21, 25, 26, 28, 29, 27, 23, 24, 23, 24, 31, 32, 30, 30, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 614, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B81000000000000000000000000000001600000003C60 C100000000000001F400001D00180000000C28C11E0C3FD096C81000A2033467640082842D3112 A019D8A03874988868E2C0D9D1942408689002C8C8271080C00E08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[5-(4-fluorophenyl)-3-(p-tolyl)triazol-4-yl]-N-(1-phenyl ethyl)pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[5-(4-fluorophenyl)-3-(4-methylphenyl)-4-triazolyl]-N-(1 -phenylethyl)-2-pyrimidinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[5-(4-fluorophenyl)-3-(4-methylphenyl)triazol-4-yl]-N -(1-phenylethyl)pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[5-(4-fluorophenyl)-3-(4-methylphenyl)triazol-4-yl]-N-(1 -phenylethyl)pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[5-(4-fluorophenyl)-3-(4-methylphenyl)-1,2,3-triazol-4-y l]-N-(1-phenylethyl)pyrimidin-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[5-(4-fluorophenyl)-3-(p-tolyl)triazol-4-yl]pyrimidin-2 -yl]-(1-phenylethyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H23FN6/c1-18-8-14-23(15-9-18)34-26(25(32-33-34 )21-10-12-22(28)13-11-21)24-16-17-29-27(31-24)30-19(2)20-6-4-3-5-7-20/h3-17,19 H,1-2H3,(H,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZWMZLCJFYJBADX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 57, 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 "450.19682292" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H23FN6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "450.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)N2C(=C(N=N2)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NC(C )C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)N2C(=C(N=N2)C3=CC=C(C=C3)F)C4=NC(=NC=C4)NC(C )C5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 685, 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 "450.19682292" } }, count { heavy-atom 34, 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 } } }