PC-Compounds ::= { { id { id cid 25953700 }, 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 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 30, 30, 30 }, aid2 { 9, 15, 10, 11, 29, 30, 28, 28, 29, 9, 16, 9, 12, 14, 12, 17, 13, 18, 31, 19, 20, 28, 32, 33, 16, 21, 22, 18, 34, 35, 24, 36, 25, 37, 26, 38, 27, 39, 24, 25, 29, 40, 41, 27, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 14, right 12, rtop 31, rbottom 10, 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 }, conformers { { x { { 46783, 10, -4 }, { 83497, 10, -4 }, { 134503, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 124323, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 93007, 10, -4 }, { 67619, 10, -4 }, { 101097, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 83497, 10, -4 }, { 93007, 10, -4 }, { 110233, 10, -4 }, { 100052, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 117278, 10, -4 }, { 118323, 10, -4 }, { 108142, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62619, 10, -4 }, { 125368, 10, -4 }, { 142594, 10, -4 }, { 64519, 10, -4 }, { 72368, 10, -4 }, { 72368, 10, -4 }, { 81581, 10, -4 }, { 98023, 10, -4 }, { 110881, 10, -4 }, { 94388, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 123987, 10, -4 }, { 107494, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 138949, 10, -4 }, { 147609, 10, -4 }, { 146238, 10, -4 } }, y { { 18615, 10, -4 }, { -6182, 10, -4 }, { -22536, 10, -4 }, { 36549, 10, -4 }, { 27889, 10, -4 }, { -36549, 10, -4 }, { 2521, 10, -4 }, { 10568, 10, -4 }, { 10568, 10, -4 }, { 1908, 10, -4 }, { -3092, 10, -4 }, { 1908, 10, -4 }, { -897, 10, -3 }, { 19228, 10, -4 }, { 15568, 10, -4 }, { 5568, 10, -4 }, { 9998, 10, -4 }, { 6908, 10, -4 }, { -4903, 10, -4 }, { -18915, 10, -4 }, { 20568, 10, -4 }, { 568, 10, -4 }, { -20726, 10, -4 }, { -1078, 10, -3 }, { -24793, 10, -4 }, { 15568, 10, -4 }, { 5568, 10, -4 }, { 27889, 10, -4 }, { -26604, 10, -4 }, { -28414, 10, -4 }, { -3462, 10, -4 }, { 15243, 10, -4 }, { 23214, 10, -4 }, { 15894, 10, -4 }, { 10552, 10, -4 }, { 1263, 10, -4 }, { -21437, 10, -4 }, { 26768, 10, -4 }, { -5632, 10, -4 }, { -8259, 10, -4 }, { -30959, 10, -4 }, { 18668, 10, -4 }, { 2468, 10, -4 }, { -3343, 10, -3 }, { -32058, 10, -4 }, { -23398, 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 }, aid1 { 1, 1, 2, 2, 7, 7, 10, 11, 13, 13, 15, 15, 16, 17, 19, 20, 21, 22, 23, 23, 26 }, aid2 { 9, 15, 10, 11, 9, 16, 17, 18, 19, 20, 16, 21, 22, 18, 24, 25, 26, 27, 24, 25, 27 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 655, 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 '00000371E07A38004000000000000000000000000001624000003060 0000000000005801FC00001E04000000000C0C81DE0232CDB2081448AC03A4F24C0083F8A0652A 3848983D366CD80C26B2E4B59B863928E4C011E8E987BCC8F08E40000000000001008000000000 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbonylpheny l)-2-furyl]but-3-enoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbonylpheny l)-2-furanyl]-3-butenoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbon ylphenyl)furan-2-yl]but-3-enoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbonylpheny l)furan-2-yl]but-3-enoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-methoxycarbonylpheny l)furan-2-yl]but-3-enoate" }, { 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 "(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-carbomethoxyphenyl)- 2-furyl]but-3-enoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H17NO5S/c1-28-23(27)15-8-6-14(7-9-15)19-11-10- 17(29-19)12-16(13-21(25)26)22-24-18-4-2-3-5-20(18)30-22/h2-12H,13H2,1H3,(H,25, 26)/p-1/b16-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZXYINBAHIFMLJJ-FOWTUZBSSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 57, 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 "418.07491878" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H16NO5S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=C(CC(=O)[O-])C3=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 "COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=C(\CC(=O)[O-])/C3=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 { 121, 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 "418.07491878" } }, count { heavy-atom 30, 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 } } }