PC-Compounds ::= { { id { id cid 53364509 }, 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, o, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 31, 31, 31, 16, 30, 31, 10, 14, 16, 8, 16, 20, 9, 23, 11, 15, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 17, 41, 42, 18, 19, 21, 43, 22, 44, 23, 45, 24, 46, 24, 47, 25, 48, 26, 27, 28, 49, 29, 50, 30, 51, 30, 52 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 6, top 11, bottom 15, below 32, 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 }, conformers { { x { { 107958, 10, -4 }, { 118948, 10, -4 }, { 110048, 10, -4 }, { 54641, 10, -4 }, { 99058, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 81097, 10, -4 }, { 87788, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 73007, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 82788, 10, -4 }, { 2, 10, 0 }, { 86856, 10, -4 }, { 96801, 10, -4 }, { 80978, 10, -4 }, { 100868, 10, -4 }, { 85045, 10, -4 }, { 9499, 10, -3 }, { 109003, 10, -4 }, { 54641, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 68399, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 100445, 10, -4 }, { 74812, 10, -4 }, { 107034, 10, -4 }, { 81401, 10, -4 } }, y { { -47278, 10, -4 }, { -38378, 10, -4 }, { -27388, 10, -4 }, { 12278, 10, -4 }, { -36288, 10, -4 }, { 27278, 10, -4 }, { 12278, 10, -4 }, { 16346, 10, -4 }, { 8914, 10, -4 }, { 32278, 10, -4 }, { 42278, 10, -4 }, { 47278, 10, -4 }, { 42278, 10, -4 }, { 32278, 10, -4 }, { 27278, 10, -4 }, { 17278, 10, -4 }, { 32278, 10, -4 }, { 42278, 10, -4 }, { 27278, 10, -4 }, { 2333, 10, -4 }, { 47278, 10, -4 }, { 32278, 10, -4 }, { 254, 10, -4 }, { 42278, 10, -4 }, { -8881, 10, -4 }, { -9927, 10, -4 }, { -16972, 10, -4 }, { -19062, 10, -4 }, { -26107, 10, -4 }, { -27152, 10, -4 }, { -37333, 10, -4 }, { 26078, 10, -4 }, { 48104, 10, -4 }, { 41202, 10, -4 }, { 52028, 10, -4 }, { 52028, 10, -4 }, { 41202, 10, -4 }, { 48104, 10, -4 }, { 26452, 10, -4 }, { 33355, 10, -4 }, { 22529, 10, -4 }, { 22529, 10, -4 }, { 45378, 10, -4 }, { 21078, 10, -4 }, { -1816, 10, -4 }, { 53478, 10, -4 }, { 29178, 10, -4 }, { 45378, 10, -4 }, { -4911, 10, -4 }, { -16324, 10, -4 }, { -1971, 10, -3 }, { -31123, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 17, 17, 18, 19, 20, 21, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 8, 20, 9, 23, 15, 18, 19, 21, 22, 23, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 592, 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 7 }, { 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 0 }, { 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 4 }, { 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 '00000371E07BB1800000000000000000000000000001600000003C60 8000000000000001D000001F00080000000C2CC19E143D8693080400AA0334675400820C0431B2 001E98203E7C988C66A2C4B11B9430206CC613C8E82790D0C10E20000000000000004000000000 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 "(2-benzyl-1-piperidyl)-[4-[4-(trifluoromethoxy)phenyl]tria zol-1-yl]methanone" }, { 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 "[2-(phenylmethyl)-1-piperidinyl]-[4-[4-(trifluoromethoxy)p henyl]-1-triazolyl]methanone" }, { 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 "(2-benzylpiperidin-1-yl)-[4-[4-(trifluoromethoxy)phenyl]tr iazol-1-yl]methanone" }, { 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 "(2-benzylpiperidin-1-yl)-[4-[4-(trifluoromethoxy)phenyl]tr iazol-1-yl]methanone" }, { 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 "[2-(phenylmethyl)piperidin-1-yl]-[4-[4-(trifluoromethyloxy )phenyl]-1,2,3-triazol-1-yl]methanone" }, { 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 "(2-benzylpiperidino)-[4-[4-(trifluoromethoxy)phenyl]triazo l-1-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21F3N4O2/c23-22(24,25)31-19-11-9-17(10-12-19) 20-15-29(27-26-20)21(30)28-13-5-4-8-18(28)14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15, 18H,4-5,8,13-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MVFCXWZBDBIASL-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 { 53, 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 "430.16166041" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)OC(F) (F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)OC(F) (F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 602, 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 "430.16166041" } }, count { heavy-atom 31, 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 } } }