PC-Compounds ::= { { id { id cid 44144222 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { s, f, f, f, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43 }, aid2 { 5, 6, 20, 26, 44, 44, 44, 28, 36, 14, 15, 17, 36, 37, 67, 12, 13, 16, 45, 14, 46, 47, 15, 48, 49, 50, 51, 52, 53, 18, 54, 55, 19, 21, 24, 25, 20, 56, 22, 23, 57, 23, 28, 58, 30, 59, 31, 60, 27, 32, 28, 29, 34, 36, 33, 61, 33, 62, 35, 63, 64, 35, 65, 66, 38, 68, 69, 39, 40, 41, 70, 42, 71, 43, 44, 43, 72, 73 }, order { double, double, single, single, 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, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 107262, 10, -4 }, { 150089, 10, -4 }, { 160204, 10, -4 }, { 140206, 10, -4 }, { 112262, 10, -4 }, { 102262, 10, -4 }, { 107262, 10, -4 }, { 116029, 10, -4 }, { 71961, 10, -4 }, { 133348, 10, -4 }, { 54679, 10, -4 }, { 54641, 10, -4 }, { 63359, 10, -4 }, { 63282, 10, -4 }, { 72, 10, -1 }, { 46038, 10, -4 }, { 80602, 10, -4 }, { 37359, 10, -4 }, { 89663, 10, -4 }, { 98602, 10, -4 }, { 80602, 10, -4 }, { 98602, 10, -4 }, { 89663, 10, -4 }, { 28718, 10, -4 }, { 3732, 10, -3 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 107262, 10, -4 }, { 124862, 10, -4 }, { 20038, 10, -4 }, { 28641, 10, -4 }, { 124862, 10, -4 }, { 2, 10, 0 }, { 133923, 10, -4 }, { 133923, 10, -4 }, { 124746, 10, -4 }, { 133233, 10, -4 }, { 141835, 10, -4 }, { 141719, 10, -4 }, { 150552, 10, -4 }, { 150321, 10, -4 }, { 159154, 10, -4 }, { 159038, 10, -4 }, { 150205, 10, -4 }, { 54703, 10, -4 }, { 52498, 10, -4 }, { 48539, 10, -4 }, { 59392, 10, -4 }, { 67362, 10, -4 }, { 67249, 10, -4 }, { 59278, 10, -4 }, { 74143, 10, -4 }, { 78101, 10, -4 }, { 42071, 10, -4 }, { 50042, 10, -4 }, { 89734, 10, -4 }, { 75245, 10, -4 }, { 89734, 10, -4 }, { 28742, 10, -4 }, { 42678, 10, -4 }, { 14681, 10, -4 }, { 28617, 10, -4 }, { 12479, 10, -3 }, { 14619, 10, -4 }, { 13928, 10, -3 }, { 13928, 10, -3 }, { 138753, 10, -4 }, { 131045, 10, -4 }, { 12714, 10, -3 }, { 136314, 10, -4 }, { 150624, 10, -4 }, { 164559, 10, -4 }, { 164371, 10, -4 } }, y { { -35117, 10, -4 }, { 50526, 10, -4 }, { 40642, 10, -4 }, { 4041, 10, -3 }, { -43778, 10, -4 }, { -43778, 10, -4 }, { -5117, 10, -4 }, { 128, 10, -4 }, { -35359, 10, -4 }, { 329, 10, -4 }, { -45425, 10, -4 }, { -35426, 10, -4 }, { -50392, 10, -4 }, { -30392, 10, -4 }, { -45359, 10, -4 }, { -50459, 10, -4 }, { -30325, 10, -4 }, { -45492, 10, -4 }, { -35464, 10, -4 }, { -30117, 10, -4 }, { -19909, 10, -4 }, { -20117, 10, -4 }, { -14771, 10, -4 }, { -50526, 10, -4 }, { -35492, 10, -4 }, { -30117, 10, -4 }, { -20117, 10, -4 }, { -15117, 10, -4 }, { -14771, 10, -4 }, { -45559, 10, -4 }, { -30526, 10, -4 }, { -35464, 10, -4 }, { -35559, 10, -4 }, { -19909, 10, -4 }, { -30325, 10, -4 }, { -4771, 10, -4 }, { 10328, 10, -4 }, { 15428, 10, -4 }, { 25427, 10, -4 }, { 10528, 10, -4 }, { 30527, 10, -4 }, { 15628, 10, -4 }, { 25627, 10, -4 }, { 40526, 10, -4 }, { -51625, 10, -4 }, { -29608, 10, -4 }, { -36526, 10, -4 }, { -55157, 10, -4 }, { -55126, 10, -4 }, { -25627, 10, -4 }, { -25658, 10, -4 }, { -51176, 10, -4 }, { -44258, 10, -4 }, { -55224, 10, -4 }, { -55193, 10, -4 }, { -41663, 10, -4 }, { -16788, 10, -4 }, { -8571, 10, -4 }, { -56725, 10, -4 }, { -32372, 10, -4 }, { -4868, 10, -3 }, { -24326, 10, -4 }, { -41663, 10, -4 }, { -3248, 10, -3 }, { -16788, 10, -4 }, { -33446, 10, -4 }, { -2709, 10, -4 }, { 16129, 10, -4 }, { 9181, 10, -4 }, { 28465, 10, -4 }, { 4329, 10, -4 }, { 1259, 10, -3 }, { 28789, 10, -4 } }, 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, aromatic }, aid1 { 17, 17, 18, 18, 19, 20, 21, 22, 24, 25, 26, 26, 27, 29, 30, 31, 32, 34, 38, 38, 39, 40, 41, 42 }, aid2 { 19, 21, 24, 25, 20, 22, 23, 23, 30, 31, 27, 32, 29, 34, 33, 33, 35, 35, 39, 40, 41, 42, 43, 43 } } } } } }, 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 { 113, 10, 1 } }, { 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 6 }, { 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 '00000371E07F39804000000000000000000000000000000000003C68 C1820000000000915400001F04100000000D0CC1D81430C183C0000A8802A5525070C20000250A 100888990864C8082032E0959184210C608600E8C9871D89C09E88000280201400001000050040 280000000000000000'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 "6-(4-benzyl-1-piperidyl)-9,10,10-trioxo-N-[[3-(trifluorome thyl)phenyl]methyl]thioxanthene-1-carboxamide" }, { 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 "9,10,10-trioxo-6-[4-(phenylmethyl)-1-piperidinyl]-N-[[3-(t rifluoromethyl)phenyl]methyl]-1-thioxanthenecarboxamide" }, { 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 "6-(4-benzylpiperidin-1-yl)-9,10,10-trioxo-N-[[3-(tr ifluoromethyl)phenyl]methyl]thioxanthene-1-carboxamide" }, { 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 "6-(4-benzylpiperidin-1-yl)-9,10,10-trioxo-N-[[3-(trifluoro methyl)phenyl]methyl]thioxanthene-1-carboxamide" }, { 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 "9,10,10-tris(oxidanylidene)-6-[4-(phenylmethyl)piperidin-1 -yl]-N-[[3-(trifluoromethyl)phenyl]methyl]thioxanthene-1-carboxamide" }, { 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 "6-(4-benzylpiperidino)-9,10,10-triketo-N-[3-(trifluorometh yl)benzyl]thioxanthene-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H29F3N2O4S/c35-34(36,37)25-9-4-8-24(19-25)21-3 8-33(41)28-10-5-11-29-31(28)32(40)27-13-12-26(20-30(27)44(29,42)43)39-16-14-23 (15-17-39)18-22-6-2-1-3-7-22/h1-13,19-20,23H,14-18,21H2,(H,38,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WRIAYMHIJAXFSE-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 { 67, 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 "618.18001307" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H29F3N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "618.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1CC2=CC=CC=C2)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O )=O)C(=O)NCC6=CC(=CC=C6)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 "C1CN(CCC1CC2=CC=CC=C2)C3=CC4=C(C=C3)C(=O)C5=C(C=CC=C5S4(=O )=O)C(=O)NCC6=CC(=CC=C6)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 { 919, 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 "618.18001307" } }, count { heavy-atom 44, 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 } } }