PC-Compounds ::= { { id { id cid 55331658 }, 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 }, element { s, s, s, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32 }, aid2 { 4, 5, 9, 16, 15, 31, 17, 26, 14, 22, 32, 24, 32, 12, 36, 14, 17, 39, 17, 21, 13, 14, 33, 15, 34, 35, 37, 38, 18, 19, 27, 40, 28, 41, 21, 23, 25, 26, 23, 24, 42, 29, 29, 43, 44, 30, 46, 30, 47, 45, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 33, parity any, type tetrahedral } }, 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 }, conformers { { x { { 49836, 10, -4 }, { 47579, 10, -4 }, { 96427, 10, -4 }, { 4879, 10, -3 }, { 50881, 10, -4 }, { 79671, 10, -4 }, { 142697, 10, -4 }, { 142697, 10, -4 }, { 59781, 10, -4 }, { 81482, 10, -4 }, { 98118, 10, -4 }, { 65659, 10, -4 }, { 61591, 10, -4 }, { 75604, 10, -4 }, { 51646, 10, -4 }, { 3989, 10, -3 }, { 91427, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 115914, 10, -4 }, { 107254, 10, -4 }, { 133235, 10, -4 }, { 124574, 10, -4 }, { 133235, 10, -4 }, { 115914, 10, -4 }, { 106208, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 124574, 10, -4 }, { 2, 10, 0 }, { 53457, 10, -4 }, { 148533, 10, -4 }, { 59493, 10, -4 }, { 61159, 10, -4 }, { 67607, 10, -4 }, { 62303, 10, -4 }, { 52079, 10, -4 }, { 4563, 10, -3 }, { 7896, 10, -3 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 124574, 10, -4 }, { 110545, 10, -4 }, { 110816, 10, -4 }, { 124574, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 }, { 48441, 10, -4 }, { 57101, 10, -4 }, { 58472, 10, -4 }, { 153142, 10, -4 }, { 153142, 10, -4 } }, y { { 13232, 10, -4 }, { -13129, 10, -4 }, { 8847, 10, -4 }, { 23177, 10, -4 }, { 3286, 10, -4 }, { 16368, 10, -4 }, { -513, 10, -3 }, { -21224, 10, -4 }, { 14277, 10, -4 }, { -858, 10, -4 }, { -7244, 10, -4 }, { 6187, 10, -4 }, { -2949, 10, -4 }, { 7232, 10, -4 }, { -3994, 10, -4 }, { 12186, 10, -4 }, { 187, 10, -4 }, { 3051, 10, -4 }, { 20277, 10, -4 }, { -8177, 10, -4 }, { -3177, 10, -4 }, { -8177, 10, -4 }, { -3177, 10, -4 }, { -18177, 10, -4 }, { -18177, 10, -4 }, { 6768, 10, -4 }, { 2006, 10, -4 }, { 19231, 10, -4 }, { -23177, 10, -4 }, { 10096, 10, -4 }, { -2122, 10, -3 }, { -13177, 10, -4 }, { 5539, 10, -4 }, { -9134, 10, -4 }, { -4449, 10, -4 }, { 19941, 10, -4 }, { 2191, 10, -4 }, { -2494, 10, -4 }, { -6522, 10, -4 }, { -1965, 10, -4 }, { 25941, 10, -4 }, { 3023, 10, -4 }, { -21277, 10, -4 }, { 10917, 10, -4 }, { -29377, 10, -4 }, { -3658, 10, -4 }, { 24247, 10, -4 }, { 9448, 10, -4 }, { -24864, 10, -4 }, { -26236, 10, -4 }, { -17575, 10, -4 }, { -17324, 10, -4 }, { -903, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 11, 11, 12, 16, 16, 18, 19, 20, 20, 21, 22, 22, 24, 25, 27, 28 }, aid2 { 17, 26, 17, 21, 13, 18, 19, 27, 28, 23, 25, 26, 23, 24, 29, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 729, 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 9 }, { 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 2 }, { 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 9 }, { 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 '00000371E07B38006000000000000000000000000001624000003060 0000000000004801D000001E04104000000C2CC5DE07B39F92C8140AAC0325727470C2F8B9612A 390988BDB6AC989D66B2A4B91BB4302A6CD1130EA827B0D0B30E20000100000040004000020000 008000000000000000'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 "2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)thiazol- 2-yl]-4-methylsulfanyl-butanamide" }, { 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 "2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)-2-thiaz olyl]-4-(methylthio)butanamide" }, { 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 "2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)- 1,3-thiazol-2-yl]-4-methylsulfanylbutanamide" }, { 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 "2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thi azol-2-yl]-4-methylsulfanylbutanamide" }, { 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 "N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulf anyl-2-(phenylsulfonylamino)butanamide" }, { 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 "2-(benzenesulfonamido)-N-[4-(1,3-benzodioxol-5-yl)thiazol- 2-yl]-4-(methylthio)butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21N3O5S3/c1-30-10-9-16(24-32(26,27)15-5-3-2-4 -6-15)20(25)23-21-22-17(12-31-21)14-7-8-18-19(11-14)29-13-28-18/h2-8,11-12,16, 24H,9-10,13H2,1H3,(H,22,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SLHGBTYUSCTAEX-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 { 37, 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 "491.06433430" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21N3O5S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "491.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSCCC(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)C4=CC= CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSCCC(C(=O)NC1=NC(=CS1)C2=CC3=C(C=C2)OCO3)NS(=O)(=O)C4=CC= CC=C4" }, { 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 { 169, 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 "491.06433430" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }