PC-Compounds ::= { { id { id cid 54266936 }, 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 }, element { s, s, o, o, o, o, 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, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 24, 22, 24, 9, 13, 14, 21, 13, 23, 20, 24, 9, 10, 11, 29, 30, 31, 32, 33, 34, 35, 36, 37, 13, 15, 16, 17, 18, 17, 38, 18, 39, 40, 41, 20, 25, 26, 23, 42, 43, 23, 44, 45, 27, 46, 28, 47, 28, 48, 49 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 122619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 137619, 10, -4 }, { 127619, 10, -4 }, { 142619, 10, -4 }, { 142619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 134519, 10, -4 }, { 121793, 10, -4 }, { 128695, 10, -4 }, { 137249, 10, -4 }, { 145719, 10, -4 }, { 147988, 10, -4 }, { 147988, 10, -4 }, { 145719, 10, -4 }, { 137249, 10, -4 }, { 94519, 10, -4 }, { 118819, 10, -4 }, { 86419, 10, -4 }, { 110719, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 37688, 10, -4 }, { 29641, 10, -4 }, { -2232, 10, -3 }, { 1232, 10, -3 }, { -30981, 10, -4 }, { 29641, 10, -4 }, { 21594, 10, -4 }, { -30981, 10, -4 }, { -30981, 10, -4 }, { -39641, 10, -4 }, { -2232, 10, -3 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { 366, 10, -3 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 20981, 10, -4 }, { 29641, 10, -4 }, { 39641, 10, -4 }, { 19641, 10, -4 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { -25611, 10, -4 }, { -33101, 10, -4 }, { -37087, 10, -4 }, { -42741, 10, -4 }, { -4501, 10, -3 }, { -36541, 10, -4 }, { -2542, 10, -3 }, { -16951, 10, -4 }, { -1922, 10, -3 }, { -1903, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { 903, 10, -3 }, { 102, 10, -2 }, { 6215, 10, -4 }, { 1886, 10, -3 }, { 14875, 10, -4 }, { 45841, 10, -4 }, { 13441, 10, -4 }, { 37741, 10, -4 }, { 21541, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 12, 12, 14, 14, 15, 16, 19, 19, 20, 25, 26, 27 }, aid2 { 19, 24, 20, 24, 15, 16, 17, 18, 17, 18, 20, 25, 26, 27, 28, 28 } } } } } }, 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 { 523, 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 7 }, { 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 10 }, { 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 '00000371E07A38006000000000000000000000000001600000003060 0000000000005801F400001E04000000000D0CA5DE02B2CFB2081408AC03A4F24C0283F9A0652A 3848983D766CD80C26B2E4B59F863928E4C01148E98798EC2CCE20000000000001004000000000 000200000000000000'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 "isobutyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxo-propoxy]benzoate" }, { 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 "4-[3-(1,3-benzothiazol-2-ylthio)-2-oxopropoxy]benzoic acid 2-methylpropyl ester" }, { 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-methylpropyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoate" }, { 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-methylpropyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoate" }, { 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 "2-methylpropyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxidanylidene-propoxy]benzoate" }, { 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 "4-[3-(1,3-benzothiazol-2-ylthio)-2-keto-propoxy]benzoic acid isobutyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21NO4S2/c1-14(2)11-26-20(24)15-7-9-17(10-8-15 )25-12-16(23)13-27-21-22-18-5-3-4-6-19(18)28-21/h3-10,14H,11-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RHKKRBHHYRXHMW-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 { 59, 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 "415.09120050" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)COC(=O)C1=CC=C(C=C1)OCC(=O)CSC2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)COC(=O)C1=CC=C(C=C1)OCC(=O)CSC2=NC3=CC=CC=C3S2" }, { 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 { 119, 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 "415.09120050" } }, count { heavy-atom 28, 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 } } }