PC-Compounds ::= { { id { id cid 24415315 }, 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 }, element { s, s, o, o, o, o, 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, 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, 4, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 5, 6, 9, 22, 24, 10, 12, 31, 23, 24, 32, 14, 15, 12, 16, 13, 18, 19, 13, 33, 20, 34, 21, 35, 18, 36, 20, 21, 26, 37, 25, 38, 39, 40, 23, 27, 28, 25, 32, 41, 42, 43, 29, 44, 30, 45, 30, 46, 47, 48, 49, 50 }, order { single, double, double, single, single, single, single, single, single, single, double, triple, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 19, ltop 11, lbottom 38, right 25, rtop 32, rbottom 24, parity opposite, type planar } }, 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 }, conformers { { x { { 112619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 97619, 10, -4 }, { 121279, 10, -4 }, { 103959, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 117619, 10, -4 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 112619, 10, -4 }, { 127619, 10, -4 }, { 92619, 10, -4 }, { 127619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 117619, 10, -4 }, { 132619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 132619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 67619, 10, -4 }, { 79519, 10, -4 }, { 106419, 10, -4 }, { 130719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 114519, 10, -4 }, { 138819, 10, -4 }, { 127249, 10, -4 }, { 135719, 10, -4 }, { 137988, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 97988, 10, -4 }, { 89519, 10, -4 }, { 87249, 10, -4 } }, y { { 0, 10, 0 }, { 25368, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 5, 10, -1 }, { -5, 10, -1 }, { 9273, 10, -4 }, { 34641, 10, -4 }, { -866, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { -866, 10, -3 }, { -0, 10, 0 }, { -25981, 10, -4 }, { -0, 10, 0 }, { 866, 10, -3 }, { -25981, 10, -4 }, { -1732, 10, -3 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { -34641, 10, -4 }, { 2732, 10, -3 }, { 7321, 10, -4 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 2269, 10, -3 }, { -1732, 10, -3 }, { -3291, 10, -4 }, { -5369, 10, -4 }, { -5369, 10, -4 }, { 3291, 10, -4 }, { -3135, 10, -3 }, { -1732, 10, -3 }, { -37741, 10, -4 }, { -4001, 10, -3 }, { -31541, 10, -4 }, { 3352, 10, -3 }, { 1121, 10, -4 }, { 2542, 10, -3 }, { 9221, 10, -4 }, { 37741, 10, -4 }, { 4001, 10, -3 }, { 31541, 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 }, aid1 { 2, 2, 7, 7, 9, 9, 10, 10, 11, 11, 12, 14, 15, 16, 17, 17, 22, 22, 23, 27, 28, 29 }, aid2 { 22, 24, 23, 24, 14, 15, 12, 16, 13, 18, 13, 20, 21, 18, 20, 21, 23, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 823, 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 6 }, { 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 '00000371E07B38006000000000000000000000000001600000003060 C000000000005801F400001E04000000000C0C81DE0232C7B208140AB40724624470E3F8E0612A 3848983C36EC980DA6A2E4B19B84302A64C011EAE80790C0100E30000100000041006000020000 008200000000000000'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 "[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy -phenyl] 4-methylbenzenesulfonate" }, { 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-methylbenzenesulfonic acid [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] 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 "[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2 -methoxyphenyl] 4-methylbenzenesulfonate" }, { 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 "[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methox yphenyl] 4-methylbenzenesulfonate" }, { 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 "[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-metho xy-phenyl] 4-methylbenzenesulfonate" }, { 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-methylbenzenesulfonic acid [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenyl] 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/C24H18N2O4S2/c1-16-7-10-19(11-8-16)32(27,28)30-21 -12-9-17(14-22(21)29-2)13-18(15-25)24-26-20-5-3-4-6-23(20)31-24/h3-14H,1-2H3/b 18-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YBSMLKUKDRICKX-QGOAFFKASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "462.07079941" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H18N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.5" }, { 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)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C3=NC4=CC=CC =C4S3)OC" }, { 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)S(=O)(=O)OC2=C(C=C(C=C2)/C=C(\C#N)/C3=NC4=CC =CC=C4S3)OC" }, { 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 { 126, 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 "462.07079941" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }