PC-Compounds ::= { { id { id cid 55351754 }, 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, 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, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 33, 33, 33 }, aid2 { 19, 21, 8, 9, 12, 31, 30, 33, 30, 20, 21, 32, 12, 14, 10, 34, 35, 17, 18, 13, 15, 16, 13, 36, 15, 37, 38, 22, 39, 24, 40, 25, 41, 20, 26, 27, 22, 32, 24, 25, 30, 42, 43, 28, 44, 29, 45, 29, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, double, single, double, triple, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 11, lbottom 39, right 22, rtop 21, rbottom 32, parity same, 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, 51, 52, 53 }, conformers { { x { { 46783, 10, -4 }, { 47619, 10, -4 }, { 37619, 10, -4 }, { 37619, 10, -4 }, { 22619, 10, -4 }, { 46783, 10, -4 }, { 72619, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 47619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 37619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 37619, 10, -4 }, { 47619, 10, -4 }, { 32619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 32619, 10, -4 }, { 32619, 10, -4 }, { 67619, 10, -4 }, { 32619, 10, -4 }, { 57368, 10, -4 }, { 57368, 10, -4 }, { 49519, 10, -4 }, { 65719, 10, -4 }, { 73819, 10, -4 }, { 73819, 10, -4 }, { 58819, 10, -4 }, { 34519, 10, -4 }, { 50719, 10, -4 }, { 26419, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 27249, 10, -4 }, { 29519, 10, -4 }, { 37988, 10, -4 }, { 27249, 10, -4 }, { 29519, 10, -4 }, { 37988, 10, -4 } }, y { { 51349, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { -51962, 10, -4 }, { -43301, 10, -4 }, { 35254, 10, -4 }, { 60622, 10, -4 }, { 866, 10, -3 }, { -866, 10, -3 }, { -1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { -25981, 10, -4 }, { -1732, 10, -3 }, { 48301, 10, -4 }, { 38301, 10, -4 }, { 43301, 10, -4 }, { 43301, 10, -4 }, { -34641, 10, -4 }, { -34641, 10, -4 }, { -25981, 10, -4 }, { 53301, 10, -4 }, { 33301, 10, -4 }, { 48301, 10, -4 }, { 38301, 10, -4 }, { -43301, 10, -4 }, { 866, 10, -3 }, { 51962, 10, -4 }, { -60622, 10, -4 }, { -12646, 10, -4 }, { -4675, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { -25981, 10, -4 }, { -11951, 10, -4 }, { -4001, 10, -3 }, { -25981, 10, -4 }, { 59501, 10, -4 }, { 27101, 10, -4 }, { 51401, 10, -4 }, { 35201, 10, -4 }, { 1176, 10, -3 }, { 3291, 10, -4 }, { 556, 10, -3 }, { -57522, 10, -4 }, { -65991, 10, -4 }, { -63722, 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 { 1, 1, 6, 6, 8, 8, 10, 10, 11, 11, 12, 14, 17, 18, 19, 19, 20, 23, 23, 26, 27, 28 }, aid2 { 19, 21, 20, 21, 12, 14, 17, 18, 13, 15, 13, 15, 24, 25, 20, 26, 27, 24, 25, 28, 29, 29 } } } } } }, 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 { 742, 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 8 }, { 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 '00000371E07B38004000000000000000000000000001600000003060 C000000000005801F400001E04000000000C0CA1DE0232CFB2081408BC0724F24C00A3F8A0652A 3848983D36ECD80DA6B2E4B59B86392AE4C011EAE98798C8308E6000010000004100C000020000 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 "methyl 4-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenoxy]methyl] 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-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-met hoxyphenoxy]methyl]benzoic acid methyl 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 "methyl 4-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy] methyl]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 "methyl 4-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl] 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 "methyl 4-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenoxy]methy l]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-[[4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-meth oxy-phenoxy]methyl]benzoic acid methyl 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/C26H20N2O4S/c1-30-23-14-18(13-20(15-27)25-28-21-5 -3-4-6-24(21)33-25)9-12-22(23)32-16-17-7-10-19(11-8-17)26(29)31-2/h3-14H,16H2, 1-2H3/b20-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NFDWFZDGOVYXDP-MOSHPQCFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 55, 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 "456.11437830" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H20N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C (=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C 4)C(=O)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 { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.11437830" } }, count { heavy-atom 33, 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 } } }