PC-Compounds ::= { { id { id cid 57339838 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 23, 23, 25, 25, 26, 27, 27, 28 }, aid2 { 24, 24, 24, 6, 12, 18, 10, 23, 33, 11, 11, 18, 26, 28, 10, 11, 13, 16, 14, 15, 21, 29, 19, 30, 20, 31, 22, 32, 19, 20, 24, 34, 35, 36, 22, 37, 38, 25, 26, 27, 39, 40, 28, 41, 42 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, 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 { { 4288, 10, -3 }, { 28912, 10, -4 }, { 267, 10, -2 }, { 58301, 10, -4 }, { 45981, 10, -4 }, { 55211, 10, -4 }, { 71391, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 52423, 10, -4 }, { 71962, 10, -4 }, { 56491, 10, -4 }, { 42478, 10, -4 }, { 54641, 10, -4 }, { 40668, 10, -4 }, { 68301, 10, -4 }, { 50613, 10, -4 }, { 366, 10, -2 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3479, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 77331, 10, -4 }, { 62657, 10, -4 }, { 39956, 10, -4 }, { 49272, 10, -4 }, { 45981, 10, -4 }, { 71946, 10, -4 }, { 53135, 10, -4 }, { 30434, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 40707, 10, -4 }, { 4292, 10, -3 }, { 28952, 10, -4 }, { 2469, 10, -4 }, { -2292, 10, -3 }, { -7042, 10, -4 }, { -7042, 10, -4 }, { -2792, 10, -3 }, { -2292, 10, -3 }, { -2792, 10, -3 }, { -1292, 10, -3 }, { 10559, 10, -4 }, { -2792, 10, -3 }, { 19694, 10, -4 }, { 9514, 10, -4 }, { -3792, 10, -3 }, { 26739, 10, -4 }, { 2469, 10, -4 }, { 27785, 10, -4 }, { 17604, 10, -4 }, { -3792, 10, -3 }, { -4292, 10, -3 }, { -2792, 10, -3 }, { 3483, 10, -3 }, { -3792, 10, -3 }, { -2292, 10, -3 }, { -4292, 10, -3 }, { -3792, 10, -3 }, { -2482, 10, -3 }, { 20342, 10, -4 }, { 385, 10, -3 }, { -4102, 10, -3 }, { -1672, 10, -3 }, { 7485, 10, -4 }, { 33449, 10, -4 }, { 16956, 10, -4 }, { -4102, 10, -3 }, { -4912, 10, -3 }, { -4102, 10, -3 }, { -1672, 10, -3 }, { -4912, 10, -3 }, { -4102, 10, -3 } }, 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 }, aid1 { 4, 4, 6, 7, 7, 8, 8, 9, 9, 10, 12, 12, 13, 14, 15, 16, 17, 17, 21, 23, 23, 25, 27 }, aid2 { 6, 18, 11, 11, 18, 26, 28, 10, 13, 16, 14, 15, 21, 19, 20, 22, 19, 20, 22, 25, 26, 27, 28 } } } } } }, 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 { 495, 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 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 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 '00000371C07B81800000000000000000000000000001600000003C60 8000000000000001F400001D00180000000C08C11B143DD096C81000A2023667640092842B3192 A01DD8203874988868E2C0D991942008689802C8C8271080000E08000000000200001000000000 040000000000000000'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 "N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phe nyl]pyridin-3-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 "N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phe nyl]-3-pyridinamine" }, { 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 "N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3 -yl]phenyl]pyridin-3-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 "N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phe nyl]pyridin-3-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 "N-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phe nyl]pyridin-3-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 "3-pyridyl-[2-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol- 3-yl]phenyl]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/C20H14F3N5/c21-20(22,23)14-7-9-16(10-8-14)28-13-2 5-19(27-28)17-5-1-2-6-18(17)26-15-4-3-11-24-12-15/h1-13,26H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZZOLWUBCJQNIRH-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 { 47, 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 "381.12012995" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H14F3N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C2=NN(C=N2)C3=CC=C(C=C3)C(F)(F)F)NC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C2=NN(C=N2)C3=CC=C(C=C3)C(F)(F)F)NC4=CN=CC=C4" }, { 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 { 556, 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 "381.12012995" } }, count { heavy-atom 28, 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 } } }