PC-Compounds ::= { { id { id cid 44144200 }, 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 }, element { s, o, 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, 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, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 35, 35, 35, 36, 37, 37, 38, 38, 39 }, aid2 { 2, 3, 18, 22, 26, 34, 36, 39, 12, 13, 15, 34, 35, 62, 10, 11, 14, 40, 12, 41, 42, 13, 43, 44, 45, 46, 47, 48, 16, 49, 50, 17, 19, 23, 24, 18, 51, 20, 21, 52, 21, 26, 53, 25, 28, 29, 54, 30, 55, 26, 27, 32, 34, 33, 56, 31, 57, 31, 58, 59, 33, 60, 61, 36, 63, 64, 37, 38, 65, 39, 66, 67 }, order { double, double, 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, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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, 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 }, conformers { { x { { 107262, 10, -4 }, { 112262, 10, -4 }, { 102262, 10, -4 }, { 107262, 10, -4 }, { 116029, 10, -4 }, { 151016, 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 }, { 115923, 10, -4 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 115923, 10, -4 }, { 107262, 10, -4 }, { 124862, 10, -4 }, { 124862, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 2, 10, 0 }, { 133923, 10, -4 }, { 133923, 10, -4 }, { 124746, 10, -4 }, { 133233, 10, -4 }, { 141835, 10, -4 }, { 142765, 10, -4 }, { 152522, 10, -4 }, { 157621, 10, -4 }, { 49298, 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 }, { 42678, 10, -4 }, { 28742, 10, -4 }, { 12479, 10, -3 }, { 28617, 10, -4 }, { 14681, 10, -4 }, { 14619, 10, -4 }, { 13928, 10, -3 }, { 13928, 10, -3 }, { 138753, 10, -4 }, { 131045, 10, -4 }, { 12714, 10, -3 }, { 13811, 10, -3 }, { 154978, 10, -4 }, { 163794, 10, -4 } }, y { { -23643, 10, -4 }, { -32303, 10, -4 }, { -32303, 10, -4 }, { 6357, 10, -4 }, { 11603, 10, -4 }, { 22941, 10, -4 }, { -23884, 10, -4 }, { 11803, 10, -4 }, { -33951, 10, -4 }, { -23951, 10, -4 }, { -38917, 10, -4 }, { -18918, 10, -4 }, { -33884, 10, -4 }, { -38984, 10, -4 }, { -18851, 10, -4 }, { -34018, 10, -4 }, { -23989, 10, -4 }, { -18643, 10, -4 }, { -8435, 10, -4 }, { -8643, 10, -4 }, { -3296, 10, -4 }, { -18643, 10, -4 }, { -24018, 10, -4 }, { -39051, 10, -4 }, { -8643, 10, -4 }, { -3643, 10, -4 }, { -3296, 10, -4 }, { -23989, 10, -4 }, { -19051, 10, -4 }, { -34084, 10, -4 }, { -24084, 10, -4 }, { -8435, 10, -4 }, { -18851, 10, -4 }, { 6703, 10, -4 }, { 21802, 10, -4 }, { 26902, 10, -4 }, { 36859, 10, -4 }, { 39051, 10, -4 }, { 30449, 10, -4 }, { -30872, 10, -4 }, { -18133, 10, -4 }, { -25051, 10, -4 }, { -43682, 10, -4 }, { -43652, 10, -4 }, { -14153, 10, -4 }, { -14184, 10, -4 }, { -39702, 10, -4 }, { -32784, 10, -4 }, { -43749, 10, -4 }, { -43718, 10, -4 }, { -30189, 10, -4 }, { -5314, 10, -4 }, { 2904, 10, -4 }, { -20897, 10, -4 }, { -45251, 10, -4 }, { -30189, 10, -4 }, { -12851, 10, -4 }, { -37205, 10, -4 }, { -21005, 10, -4 }, { -5314, 10, -4 }, { -21972, 10, -4 }, { 8765, 10, -4 }, { 27604, 10, -4 }, { 20655, 10, -4 }, { 40954, 10, -4 }, { 44744, 10, -4 }, { 29872, 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 }, aid1 { 6, 6, 15, 15, 16, 16, 17, 18, 19, 20, 22, 22, 23, 24, 25, 27, 28, 29, 30, 32, 36, 37, 38 }, aid2 { 36, 39, 17, 19, 23, 24, 18, 20, 21, 21, 25, 28, 29, 30, 27, 32, 33, 31, 31, 33, 37, 38, 39 } } } } } }, 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 { 981, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07B38004000000000000000000000000001200000003C68 C102000000000091D400001E04100000000D0CE1D80630C583C0044A8802AD52D070C20800252A 100888998E6CC80E2632E4B5BB87392CE4C611F8E9879D99C29E88000080201400001000010040 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)-N-(2-furylmethyl)-9,10,10-trioxo- 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 "N-(2-furanylmethyl)-9,10,10-trioxo-6-[4-(phenylmethyl)-1-p iperidinyl]-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)-N-(furan-2-ylmethyl)-9,1 0,10-trioxothioxanthene-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)-N-(furan-2-ylmethyl)-9,10,10-tr ioxothioxanthene-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 "N-(furan-2-ylmethyl)-9,10,10-tris(oxidanylidene)-6-[4-(phe nylmethyl)piperidin-1-yl]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)-N-(2-furfuryl)-9,10,10-triketo-thio xanthene-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/C31H28N2O5S/c34-30-25-12-11-23(33-15-13-22(14-16- 33)18-21-6-2-1-3-7-21)19-28(25)39(36,37)27-10-4-9-26(29(27)30)31(35)32-20-24-8 -5-17-38-24/h1-12,17,19,22H,13-16,18,20H2,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WPNISZQFBNQRKM-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 { 49, 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 "540.17189317" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H28N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "540.6" }, { 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=CO6" }, { 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=CO6" }, { 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 { 105, 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 "540.17189317" } }, count { heavy-atom 39, 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 } } }