PC-Compounds ::= { { id { id cid 60158824 }, 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, s, f, f, f, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 6, 6, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 40 }, aid2 { 7, 8, 9, 14, 23, 24, 41, 41, 41, 19, 27, 15, 20, 16, 17, 18, 13, 31, 34, 13, 28, 19, 25, 21, 42, 43, 22, 26, 23, 44, 45, 24, 46, 47, 22, 28, 48, 49, 27, 29, 50, 51, 52, 53, 54, 26, 55, 56, 30, 31, 32, 57, 33, 58, 59, 33, 60, 61, 35, 62, 63, 36, 37, 39, 64, 40, 65, 39, 40, 41, 66, 67 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, 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 }, conformers { { x { { 58584, 10, -4 }, { 23862, 10, -4 }, { 141103, 10, -4 }, { 130112, 10, -4 }, { 132203, 10, -4 }, { 67822, 10, -4 }, { 54757, 10, -4 }, { 49345, 10, -4 }, { 67822, 10, -4 }, { 35976, 10, -4 }, { 87309, 10, -4 }, { 85618, 10, -4 }, { 92309, 10, -4 }, { 54757, 10, -4 }, { 77061, 10, -4 }, { 42033, 10, -4 }, { 39839, 10, -4 }, { 26057, 10, -4 }, { 58584, 10, -4 }, { 67822, 10, -4 }, { 80888, 10, -4 }, { 52371, 10, -4 }, { 33782, 10, -4 }, { 2, 10, 0 }, { 44452, 10, -4 }, { 38047, 10, -4 }, { 77061, 10, -4 }, { 76483, 10, -4 }, { 91193, 10, -4 }, { 83274, 10, -4 }, { 77528, 10, -4 }, { 97598, 10, -4 }, { 93612, 10, -4 }, { 91377, 10, -4 }, { 101322, 10, -4 }, { 105389, 10, -4 }, { 1072, 10, -2 }, { 121212, 10, -4 }, { 115335, 10, -4 }, { 117145, 10, -4 }, { 131158, 10, -4 }, { 83208, 10, -4 }, { 7787, 10, -3 }, { 44045, 10, -4 }, { 45055, 10, -4 }, { 27899, 10, -4 }, { 20546, 10, -4 }, { 65702, 10, -4 }, { 61717, 10, -4 }, { 5481, 10, -3 }, { 3194, 10, -3 }, { 39292, 10, -4 }, { 15794, 10, -4 }, { 14784, 10, -4 }, { 42146, 10, -4 }, { 31903, 10, -4 }, { 93499, 10, -4 }, { 80835, 10, -4 }, { 7292, 10, -3 }, { 103741, 10, -4 }, { 97367, 10, -4 }, { 91809, 10, -4 }, { 85361, 10, -4 }, { 101745, 10, -4 }, { 104678, 10, -4 }, { 117856, 10, -4 }, { 120789, 10, -4 } }, y { { -1708, 10, -4 }, { -51137, 10, -4 }, { 43505, 10, -4 }, { 52404, 10, -4 }, { 32514, 10, -4 }, { -24013, 10, -4 }, { 753, 10, -3 }, { 2118, 10, -4 }, { 2118, 10, -4 }, { -35224, 10, -4 }, { 29143, 10, -4 }, { 13051, 10, -4 }, { 20482, 10, -4 }, { -10947, 10, -4 }, { -1708, 10, -4 }, { -27267, 10, -4 }, { -44448, 10, -4 }, { -33957, 10, -4 }, { -20186, 10, -4 }, { 12118, 10, -4 }, { -10947, 10, -4 }, { -28547, 10, -4 }, { -52404, 10, -4 }, { -41914, 10, -4 }, { -9429, 10, -4 }, { -17643, 10, -4 }, { -20186, 10, -4 }, { 17118, 10, -4 }, { -9429, 10, -4 }, { -28547, 10, -4 }, { 27064, 10, -4 }, { -17643, 10, -4 }, { -27267, 10, -4 }, { 38278, 10, -4 }, { 39324, 10, -4 }, { 48459, 10, -4 }, { 31233, 10, -4 }, { 41414, 10, -4 }, { 49504, 10, -4 }, { 32279, 10, -4 }, { 42459, 10, -4 }, { -899, 10, -4 }, { 4439, 10, -4 }, { -49002, 10, -4 }, { -41096, 10, -4 }, { -28036, 10, -4 }, { -31115, 10, -4 }, { 17944, 10, -4 }, { 11042, 10, -4 }, { -34247, 10, -4 }, { -58325, 10, -4 }, { -55246, 10, -4 }, { -37359, 10, -4 }, { -45265, 10, -4 }, { -3673, 10, -4 }, { -1681, 10, -3 }, { -3673, 10, -4 }, { -34247, 10, -4 }, { 31212, 10, -4 }, { -1681, 10, -3 }, { -322, 10, -2 }, { 44463, 10, -4 }, { 39778, 10, -4 }, { 53475, 10, -4 }, { 25569, 10, -4 }, { 55168, 10, -4 }, { 27263, 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 { 11, 11, 12, 12, 14, 14, 16, 16, 19, 21, 21, 25, 27, 28, 29, 30, 32, 35, 35, 36, 37, 38, 38 }, aid2 { 13, 31, 13, 28, 19, 25, 22, 26, 22, 27, 29, 26, 30, 31, 32, 33, 33, 36, 37, 39, 40, 39, 40 } } } } } }, 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 { 972, 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 11 }, { 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 0 }, { 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 5 }, { 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 '00000371E07BB1806000000000000000000000000001600000003C60 C100000016000001D400001F04084000000C0CC5DE14BCC79308040AA20334674470C20C1431B2 1018D81A3E7C880C6622C4F19B963828E6C019E8E80790D0230E40040002000820008008000400 104000000000000000'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 "7-thiomorpholino-11-[[1-[[4-(trifluoromethyl)phenyl]methyl ]triazol-4-yl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide" }, { 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 "7-thiomorpholin-4-yl-11-[[1-[[4-(trifluoromethyl)phenyl]me thyl]-4-triazolyl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide" }, { 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 "7-thiomorpholin-4-yl-11-[[1-[[4-(trifluoromethyl)phenyl]me thyl]triazol-4-yl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide" }, { 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 "7-thiomorpholin-4-yl-11-[[1-[[4-(trifluoromethyl)phenyl]me thyl]triazol-4-yl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide" }, { 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 "7-thiomorpholin-4-yl-11-[[1-[[4-(trifluoromethyl)phenyl]me thyl]-1,2,3-triazol-4-yl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide" }, { 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 "7-thiomorpholino-11-[[1-[4-(trifluoromethyl)benzyl]triazol -4-yl]methyl]-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H26F3N5O3S2/c29-28(30,31)22-7-5-20(6-8-22)16-3 5-18-23(32-33-35)19-36-17-21-3-1-2-4-25(21)39-26-15-24(34-11-13-40-14-12-34)9- 10-27(26)41(36,37)38/h1-10,15,18H,11-14,16-17,19H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PJYQVMCBQYTJAI-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 "601.14291654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H26F3N5O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "601.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CSCCN1C2=CC3=C(C=C2)S(=O)(=O)N(CC4=CC=CC=C4O3)CC5=CN(N=N 5)CC6=CC=C(C=C6)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 "C1CSCCN1C2=CC3=C(C=C2)S(=O)(=O)N(CC4=CC=CC=C4O3)CC5=CN(N=N 5)CC6=CC=C(C=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 "2021.05.07" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "601.14291654" } }, count { heavy-atom 41, 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 } } }