PC-Compounds ::= { { id { id cid 24899016 }, 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 }, element { f, f, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 23, 23, 23, 14, 15, 12, 13, 14, 9, 15, 33, 15, 17, 37, 10, 11, 24, 12, 25, 26, 13, 27, 28, 29, 30, 31, 32, 16, 34, 35, 36, 18, 19, 20, 38, 21, 39, 22, 23, 22, 40, 41 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 44641, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3403, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 } }, y { { 4, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { -5, 10, 0 }, { -5, 10, -1 }, { -35, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { 0, 10, 0 }, { -5, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { -119, 10, -2 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { -19, 10, -2 }, { -44631, 10, -4 }, { -531, 10, -2 }, { -55369, 10, -4 }, { 131, 10, -2 }, { 281, 10, -2 }, { 38, 10, -2 }, { 119, 10, -2 }, { 281, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 19, 20, 21 }, aid2 { 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 434, 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 5 }, { 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 2 }, { 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 '00000371E07331800000000000000000000000000000000000003C40 00000000000000010000001F00100000000C28C1981433C083C000008802255250008200002102 00088880086488882022C0D191842008689602C8C8271080000E00000040000000000000008000 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 "1-(1-acetyl-4-piperidyl)-3-[3-(trifluoromethyl)phenyl]urea" }, { 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 "1-(1-acetyl-4-piperidinyl)-3-[3-(trifluoromethyl)phenyl]ur ea" }, { 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 "1-(1-acetylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]ur ea" }, { 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 "1-(1-acetylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]ur ea" }, { 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 "1-(1-ethanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl] urea" }, { 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 "1-(1-acetyl-4-piperidyl)-3-[3-(trifluoromethyl)phenyl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H18F3N3O2/c1-10(22)21-7-5-12(6-8-21)19-14(23)2 0-13-4-2-3-11(9-13)15(16,17)18/h2-4,9,12H,5-8H2,1H3,(H2,19,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MJUXDVUGMMTXGZ-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 { 19, 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 "329.13511131" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H18F3N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N1CCC(CC1)NC(=O)NC2=CC=CC(=C2)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)N1CCC(CC1)NC(=O)NC2=CC=CC(=C2)C(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 "2021.10.14" }, value fval { 614, 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 "329.13511131" } }, count { heavy-atom 23, 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 } } }