PC-Compounds ::= { { id { id cid 3240530 }, 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 }, element { s, s, o, o, o, n, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32 }, aid2 { 4, 5, 6, 22, 10, 11, 17, 15, 16, 17, 18, 20, 19, 20, 21, 20, 23, 25, 30, 13, 14, 17, 33, 15, 34, 35, 16, 36, 37, 38, 39, 40, 41, 19, 42, 43, 44, 45, 23, 24, 25, 27, 26, 28, 46, 30, 29, 47, 31, 48, 29, 49, 50, 32, 32, 51, 52 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, double, double, single, single, single, single, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 100586, 10, -4 }, { 131488, 10, -4 }, { 73003, 10, -4 }, { 10729, 10, -3 }, { 93882, 10, -4 }, { 93166, 10, -4 }, { 61391, 10, -4 }, { 45274, 10, -4 }, { 50274, 10, -4 }, { 121604, 10, -4 }, { 133546, 10, -4 }, { 78327, 10, -4 }, { 87842, 10, -4 }, { 76231, 10, -4 }, { 95262, 10, -4 }, { 8365, 10, -3 }, { 70907, 10, -4 }, { 58311, 10, -4 }, { 4837, 10, -3 }, { 53364, 10, -4 }, { 37183, 10, -4 }, { 108006, 10, -4 }, { 40274, 10, -4 }, { 27029, 10, -4 }, { 117522, 10, -4 }, { 33424, 10, -4 }, { 10591, 10, -3 }, { 2, 10, 0 }, { 23219, 10, -4 }, { 124942, 10, -4 }, { 11333, 10, -3 }, { 122846, 10, -4 }, { 79626, 10, -4 }, { 92735, 10, -4 }, { 84941, 10, -4 }, { 70486, 10, -4 }, { 72936, 10, -4 }, { 101007, 10, -4 }, { 98557, 10, -4 }, { 78758, 10, -4 }, { 86552, 10, -4 }, { 57664, 10, -4 }, { 64375, 10, -4 }, { 42308, 10, -4 }, { 49027, 10, -4 }, { 25182, 10, -4 }, { 35408, 10, -4 }, { 10001, 10, -3 }, { 1394, 10, -3 }, { 19088, 10, -4 }, { 11203, 10, -3 }, { 127446, 10, -4 } }, y { { -11889, 10, -4 }, { -7521, 10, -4 }, { 24705, 10, -4 }, { -4469, 10, -4 }, { -19309, 10, -4 }, { -5185, 10, -4 }, { 11854, 10, -4 }, { 1184, 10, -3 }, { 27228, 10, -4 }, { -6456, 10, -4 }, { -17246, 10, -4 }, { 8223, 10, -4 }, { 11297, 10, -4 }, { -1555, 10, -4 }, { 4593, 10, -4 }, { -8259, 10, -4 }, { 14927, 10, -4 }, { 2402, 10, -4 }, { 2393, 10, -4 }, { 17718, 10, -4 }, { 17718, 10, -4 }, { -18593, 10, -4 }, { 27228, 10, -4 }, { 15395, 10, -4 }, { -1552, 10, -3 }, { 35076, 10, -4 }, { -28371, 10, -4 }, { 23082, 10, -4 }, { 32988, 10, -4 }, { -22224, 10, -4 }, { -35076, 10, -4 }, { -32002, 10, -4 }, { 14286, 10, -4 }, { 15106, 10, -4 }, { 16776, 10, -4 }, { 778, 10, -4 }, { -6807, 10, -4 }, { 226, 10, -3 }, { 9845, 10, -4 }, { -12068, 10, -4 }, { -13738, 10, -4 }, { -3764, 10, -4 }, { 1111, 10, -4 }, { 1092, 10, -4 }, { -3772, 10, -4 }, { 9477, 10, -4 }, { 4095, 10, -3 }, { -30277, 10, -4 }, { 2177, 10, -3 }, { 37612, 10, -4 }, { -41138, 10, -4 }, { -36158, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 9, 10, 11, 21, 21, 22, 22, 23, 24, 25, 26, 27, 28, 30, 31 }, aid2 { 10, 11, 20, 21, 20, 23, 25, 30, 23, 24, 25, 27, 26, 28, 30, 29, 31, 29, 32, 32 } } } } } }, 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 { 83, 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 0 }, { 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 3 }, { 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 '00000371E07BB000600000000000000000000000000162C580003C60 8000000016005801FE00001E04004000000D08C1D60431D1B70C1002A80125727470C2803D2112 A009D83D3874988868B2C0999194200C688702C8C8271400000A00000000200001200000000040 000240000000000000'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-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-piperidyl]-(1,2- dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone" }, { 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-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-piperidinyl]-(1, 2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone" }, { 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-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1, 2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone" }, { 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-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1, 2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone" }, { 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-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(1, 2-dihydroimidazo[1,2-a]benzimidazol-3-yl)methanone" }, { 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 "1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl-(1-piazthiol-4- ylsulfonyl-4-piperidyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H20N6O3S2/c28-20(27-13-12-26-17-6-2-1-4-15(17) 22-21(26)27)14-8-10-25(11-9-14)32(29,30)18-7-3-5-16-19(18)24-31-23-16/h1-7,14H ,8-13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GSSFOYNEDBNZSU-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.10383087" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H20N6O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "468.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C(=O)N2CCN3C2=NC4=CC=CC=C43)S(=O)(=O)C5=CC=CC6=NS N=C65" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C(=O)N2CCN3C2=NC4=CC=CC=C43)S(=O)(=O)C5=CC=CC6=NS N=C65" }, { 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 { 138, 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 "468.10383087" } }, count { heavy-atom 32, 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 } } }