PC-Compounds ::= { { id { id cid 56693647 }, 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 }, element { f, f, f, o, o, 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 } }, 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, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 29, 29, 29, 15, 19, 8, 9, 13, 14, 19, 40, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 15, 17, 16, 18, 21, 20, 22, 19, 23, 24, 41, 25, 42, 26, 43, 27, 44, 28, 29, 27, 45, 28, 46, 47, 48 }, 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, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, 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, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 3732, 10, -3 }, { 2366, 10, -3 }, { 2, 10, 0 }, { 74974, 10, -4 }, { 74974, 10, -4 }, { 56764, 10, -4 }, { 62999, 10, -4 }, { 60418, 10, -4 }, { 46876, 10, -4 }, { 54183, 10, -4 }, { 40641, 10, -4 }, { 44294, 10, -4 }, { 62999, 10, -4 }, { 5866, 10, -3 }, { 72748, 10, -4 }, { 80567, 10, -4 }, { 4866, 10, -3 }, { 80567, 10, -4 }, { 72748, 10, -4 }, { 4366, 10, -3 }, { 89506, 10, -4 }, { 4366, 10, -3 }, { 89506, 10, -4 }, { 3366, 10, -3 }, { 98567, 10, -4 }, { 3366, 10, -3 }, { 98567, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65708, 10, -4 }, { 6452, 10, -3 }, { 41431, 10, -4 }, { 4885, 10, -3 }, { 59628, 10, -4 }, { 52208, 10, -4 }, { 35351, 10, -4 }, { 36538, 10, -4 }, { 44449, 10, -4 }, { 38217, 10, -4 }, { 59134, 10, -4 }, { 4676, 10, -3 }, { 89434, 10, -4 }, { 4676, 10, -3 }, { 89434, 10, -4 }, { 103924, 10, -4 }, { 3056, 10, -3 }, { 103924, 10, -4 }, { 2246, 10, -3 } }, y { { -26308, 10, -4 }, { -29968, 10, -4 }, { -16308, 10, -4 }, { 16997, 10, -4 }, { -24971, 10, -4 }, { 12841, 10, -4 }, { -12997, 10, -4 }, { 2215, 10, -3 }, { 1135, 10, -3 }, { 29968, 10, -4 }, { 19169, 10, -4 }, { 28478, 10, -4 }, { 5023, 10, -4 }, { -3987, 10, -4 }, { 7248, 10, -4 }, { 1013, 10, -4 }, { -3987, 10, -4 }, { -8987, 10, -4 }, { -15222, 10, -4 }, { -12647, 10, -4 }, { 6359, 10, -4 }, { 4673, 10, -4 }, { -14334, 10, -4 }, { -12647, 10, -4 }, { 1221, 10, -4 }, { 4673, 10, -4 }, { -9195, 10, -4 }, { -3987, 10, -4 }, { -21308, 10, -4 }, { 18917, 10, -4 }, { 26798, 10, -4 }, { 8385, 10, -4 }, { 5473, 10, -4 }, { 32933, 10, -4 }, { 35845, 10, -4 }, { 22402, 10, -4 }, { 1452, 10, -3 }, { 34676, 10, -4 }, { 29706, 10, -4 }, { -17844, 10, -4 }, { -18017, 10, -4 }, { 12559, 10, -4 }, { 10042, 10, -4 }, { -20533, 10, -4 }, { 4342, 10, -4 }, { 10042, 10, -4 }, { -12316, 10, -4 }, { -3987, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 13, 13, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 14, 19, 14, 15, 16, 18, 21, 20, 22, 19, 23, 24, 25, 26, 27, 28, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 682, 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 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 "2021.05.07" }, value binary '00000371E07B31800000000000000000000000000000000000003C60 80000400000000014000001F00100000000C0CC19814300083C000008802A55250008200002400 000888018804C80820328095318421086084008889C71D89C08E80000200001000000000040000 200000000000000000'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-(1-piperidyl)-3-[3-(trifluoromethyl)phenyl]-2H-2-benzaze pine-1,5-dione" }, { 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-(1-piperidinyl)-3-[3-(trifluoromethyl)phenyl]-2H-2-benza zepine-1,5-dione" }, { 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-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]-2H-2 -benzazepine-1,5-dione" }, { 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-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]-2H-2-benzaz epine-1,5-dione" }, { 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-piperidin-1-yl-3-[3-(trifluoromethyl)phenyl]-2H-2-benzaz epine-1,5-dione" }, { 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-piperidino-3-[3-(trifluoromethyl)phenyl]-2H-2-benzazepin e-1,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H19F3N2O2/c23-22(24,25)15-8-6-7-14(13-15)18-19 (27-11-4-1-5-12-27)20(28)16-9-2-3-10-17(16)21(29)26-18/h2-3,6-10,13H,1,4-5,11- 12H2,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CZVAWSAHHRDYPG-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 { 45, 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 "400.13986234" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H19F3N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C2=C(NC(=O)C3=CC=CC=C3C2=O)C4=CC(=CC=C4)C(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(CC1)C2=C(NC(=O)C3=CC=CC=C3C2=O)C4=CC(=CC=C4)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 "2021.05.07" }, value fval { 494, 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 "400.13986234" } }, count { heavy-atom 29, 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 } } }