PC-Compounds ::= { { id { id cid 16297767 }, 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 }, element { f, f, f, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26 }, aid2 { 27, 27, 27, 16, 11, 12, 15, 13, 14, 16, 15, 23, 10, 24, 10, 25, 42, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 18, 17, 19, 20, 21, 36, 24, 37, 26, 38, 22, 39, 23, 27, 40, 25, 26, 41 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 3366, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 124725, 10, -4 }, { 124725, 10, -4 }, { 130561, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 6001, 10, -3 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 106603, 10, -4 }, { 136761, 10, -4 } }, y { { -2683, 10, -3 }, { -2317, 10, -3 }, { -951, 10, -3 }, { 2683, 10, -3 }, { 183, 10, -3 }, { 1183, 10, -3 }, { 183, 10, -3 }, { 14877, 10, -4 }, { -1217, 10, -4 }, { 683, 10, -3 }, { 1183, 10, -3 }, { -317, 10, -3 }, { 1683, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { 1683, 10, -3 }, { 1183, 10, -3 }, { -1317, 10, -3 }, { 1683, 10, -3 }, { 183, 10, -3 }, { -1817, 10, -3 }, { -1317, 10, -3 }, { -317, 10, -3 }, { 1183, 10, -3 }, { 183, 10, -3 }, { -317, 10, -3 }, { -1817, 10, -3 }, { 17656, 10, -4 }, { 10754, 10, -4 }, { -7919, 10, -4 }, { -7919, 10, -4 }, { 2158, 10, -3 }, { 2158, 10, -3 }, { -3996, 10, -4 }, { 2907, 10, -4 }, { -1627, 10, -3 }, { 2303, 10, -3 }, { -127, 10, -3 }, { -2437, 10, -3 }, { -7, 10, -3 }, { -937, 10, -3 }, { 683, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 15, 17, 17, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 15, 23, 10, 24, 10, 25, 18, 19, 20, 21, 24, 26, 22, 23, 25, 26 } } } } } }, 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 { 539, 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 8 }, { 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 2 }, { 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 '00000371C07BA1800000000000000000000000000001600000003C58 8000000000005801FC00001F00180000000C08C19E143DF0B30A1000AA033777740082842D3512 2019F8213874D88860F2C09D91942108688602C8C9A71C89009E08000040000000201000008000 000040000000000000'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 "2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)-2-pyridyl]pip erazin-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 "2021.10.14" }, value sval "2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]- 1-piperazinyl]methanone" }, { 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 "2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)pyridin -2-yl]piperazin-1-yl]methanone" }, { 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 "2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)pyridin-2-yl]p iperazin-1-yl]methanone" }, { 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 "2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)pyridin-2-yl]p iperazin-1-yl]methanone" }, { 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 "2H-benzotriazol-5-yl-[4-[5-(trifluoromethyl)-2-pyridyl]pip erazino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H15F3N6O/c18-17(19,20)12-2-4-15(21-10-12)25-5- 7-26(8-6-25)16(27)11-1-3-13-14(9-11)23-24-22-13/h1-4,9-10H,5-8H2,(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CBQJUBCYRMTSQE-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 { 22, 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 "376.12594361" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15F3N6O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C(=O)C3=CC4=NNN=C4C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=NC=C(C=C2)C(F)(F)F)C(=O)C3=CC4=NNN=C4C=C3" }, { 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 { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.12594361" } }, count { heavy-atom 27, 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 } } }