PC-Compounds ::= { { id { id cid 60451300 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 10, 14, 22, 24, 41, 24, 6, 10, 7, 9, 11, 9, 12, 19, 25, 15, 12, 26, 27, 16, 17, 18, 20, 21, 16, 28, 29, 20, 30, 21, 31, 32, 33, 34, 37, 38, 23, 35, 36, 24, 39, 40 }, order { single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 28, right 16, rtop 29, rbottom 13, 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 }, conformers { { x { { 55443, 10, -4 }, { 116279, 10, -4 }, { 146279, 10, -4 }, { 131279, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 86279, 10, -4 }, { 106279, 10, -4 }, { 71279, 10, -4 }, { 76279, 10, -4 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 2, 10, 0 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 121279, 10, -4 }, { 131279, 10, -4 }, { 136279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 74379, 10, -4 }, { 73179, 10, -4 }, { 88179, 10, -4 }, { 88179, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 115453, 10, -4 }, { 122356, 10, -4 }, { 104379, 10, -4 }, { 104379, 10, -4 }, { 137105, 10, -4 }, { 130202, 10, -4 }, { 149379, 10, -4 } }, y { { 4273, 10, -4 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -2232, 10, -3 }, { 20368, 10, -4 }, { 1732, 10, -3 }, { 7321, 10, -4 }, { 1732, 10, -3 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 2321, 10, -4 }, { 7321, 10, -4 }, { 366, 10, -3 }, { 366, 10, -3 }, { 1232, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { 2232, 10, -3 }, { -5, 10, -1 }, { 1232, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1366, 10, -3 }, { 28521, 10, -4 }, { -3879, 10, -4 }, { 4221, 10, -4 }, { 1769, 10, -3 }, { -1709, 10, -4 }, { -10369, 10, -4 }, { 1769, 10, -3 }, { 2769, 10, -3 }, { 2542, 10, -3 }, { 16951, 10, -4 }, { -7121, 10, -4 }, { -11106, 10, -4 }, { -10369, 10, -4 }, { 1769, 10, -3 }, { -2879, 10, -4 }, { 1106, 10, -4 }, { -1903, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 6, 7, 8, 8, 11, 13, 13, 14, 14, 17, 18 }, aid2 { 7, 10, 6, 10, 7, 9, 11, 9, 12, 12, 17, 18, 20, 21, 20, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 448, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07A30004000000000000000000000000001600000003060 0000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0083F8A0612A 3848983D366C980C26A6E4B19B867828E5E011E8E80790C0000E30000040000001006000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)vinyl]phenoxy] propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenox y]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl ]phenoxy]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenox y]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)ethenyl]phenox y]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[4-[(E)-2-(5-methyl-1,3-benzothiazol-2-yl)vinyl]phenoxy] propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H17NO3S/c1-13-2-8-17-16(12-13)20-18(24-17)9-5- 14-3-6-15(7-4-14)23-11-10-19(21)22/h2-9,12H,10-11H2,1H3,(H,21,22)/b9-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QFSKXLVEFQNNSU-WEVVVXLNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.09291458" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H17NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)SC(=N2)C=CC3=CC=C(C=C3)OCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1)SC(=N2)/C=C/C3=CC=C(C=C3)OCCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 877, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.09291458" } }, count { heavy-atom 24, 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 } } }