PC-Compounds ::= { { id { id cid 70436267 }, 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, 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, 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, 9, 9, 9, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 8, 12, 12, 13, 10, 15, 11, 16, 10, 11, 12, 14, 9, 10, 33, 11, 34, 35, 14, 17, 18, 20, 21, 23, 24, 27, 36, 28, 37, 25, 26, 31, 25, 38, 26, 39, 29, 30, 32, 29, 40, 30, 41, 42, 43, 28, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, 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 { { 62619, 10, -4 }, { 46783, 10, -4 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 122619, 10, -4 }, { 82619, 10, -4 }, { 61419, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 64519, 10, -4 }, { 88819, 10, -4 }, { 122619, 10, -4 }, { 128819, 10, -4 }, { 122619, 10, -4 }, { 77249, 10, -4 }, { 85719, 10, -4 }, { 87988, 10, -4 } }, y { { 29641, 10, -4 }, { 37688, 10, -4 }, { 1232, 10, -3 }, { -5, 10, -1 }, { 29641, 10, -4 }, { 366, 10, -3 }, { 21594, 10, -4 }, { 20981, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { 29641, 10, -4 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { 1232, 10, -3 }, { -1366, 10, -3 }, { 39641, 10, -4 }, { 19641, 10, -4 }, { 1232, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { -30981, 10, -4 }, { -2232, 10, -3 }, { -1366, 10, -3 }, { 20981, 10, -4 }, { 366, 10, -3 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { -30981, 10, -4 }, { -2232, 10, -3 }, { 1232, 10, -3 }, { -39641, 10, -4 }, { 20981, 10, -4 }, { 16306, 10, -4 }, { 8335, 10, -4 }, { 45841, 10, -4 }, { 13441, 10, -4 }, { 2635, 10, -3 }, { -1709, 10, -4 }, { -2232, 10, -3 }, { -8291, 10, -4 }, { 2635, 10, -3 }, { -1709, 10, -4 }, { 37741, 10, -4 }, { 21541, 10, -4 }, { -3635, 10, -3 }, { -2232, 10, -3 }, { 6121, 10, -4 }, { 1232, 10, -3 }, { 1852, 10, -3 }, { -42741, 10, -4 }, { -4501, 10, -3 }, { -36541, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 8, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22, 22, 23, 24, 27 }, aid2 { 12, 13, 12, 14, 9, 14, 17, 18, 20, 21, 23, 24, 27, 28, 25, 26, 25, 26, 29, 30, 29, 30, 28 } } } } } }, 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 { 631, 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 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 '00000371E07A38006000000000000000000000000001600000003060 C000000000005801F400001E04000000000C0C85DE00B2CFB2081408AC0324F24C0083F9A0612A 3848983D366C980C26B2E4B19B863A28E4C01148E807D3C0000E20000000000001004000000000 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 "bis-p-tolyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioate" }, { 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-(1,3-benzothiazol-2-ylthio)butanedioic acid bis(4-methylphenyl) 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 "bis(4-methylphenyl) 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioate" }, { 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 "bis(4-methylphenyl) 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioate" }, { 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 "bis(4-methylphenyl) 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioate" }, { 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-(1,3-benzothiazol-2-ylthio)succinic acid bis-p-tolyl 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/C25H21NO4S2/c1-16-7-11-18(12-8-16)29-23(27)15-22( 24(28)30-19-13-9-17(2)10-14-19)32-25-26-20-5-3-4-6-21(20)31-25/h3-14,22H,15H2, 1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IYJXINJLQNMICU-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 { 68, 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 "463.09120050" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H21NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)OC(=O)CC(C(=O)OC2=CC=C(C=C2)C)SC3=NC4=CC=CC= C4S3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)OC(=O)CC(C(=O)OC2=CC=C(C=C2)C)SC3=NC4=CC=CC= C4S3" }, { 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 "463.09120050" } }, 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 } } }