PC-Compounds ::= { { id { id cid 12038868 }, 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 }, element { s, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 17, 19, 13, 40, 13, 6, 7, 9, 18, 19, 8, 13, 25, 10, 11, 26, 27, 28, 29, 30, 31, 14, 32, 15, 33, 14, 15, 16, 34, 35, 20, 36, 18, 21, 22, 20, 37, 23, 38, 24, 39, 24, 41, 42 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 8, bottom 13, below 25, parity any, type tetrahedral }, planar { left 16, ltop 12, lbottom 36, right 20, rtop 37, rbottom 19, 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 }, conformers { { x { { 46783, 10, -4 }, { 127619, 10, -4 }, { 127619, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 122619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 106419, 10, -4 }, { 102249, 10, -4 }, { 104519, 10, -4 }, { 112988, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 133819, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 16038, 10, -4 }, { -1799, 10, -3 }, { -67, 10, -3 }, { -67, 10, -3 }, { -57, 10, -4 }, { -933, 10, -3 }, { -67, 10, -3 }, { -1799, 10, -3 }, { 799, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { -67, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { -67, 10, -3 }, { 1299, 10, -3 }, { 299, 10, -3 }, { 799, 10, -3 }, { 799, 10, -3 }, { 1799, 10, -3 }, { -201, 10, -3 }, { 1299, 10, -3 }, { 299, 10, -3 }, { -933, 10, -3 }, { -1489, 10, -3 }, { -2336, 10, -3 }, { -2109, 10, -3 }, { 489, 10, -3 }, { 1336, 10, -3 }, { 1109, 10, -3 }, { -147, 10, -2 }, { 1336, 10, -3 }, { -147, 10, -2 }, { 1336, 10, -3 }, { -6039, 10, -4 }, { 1336, 10, -3 }, { 2419, 10, -3 }, { -821, 10, -3 }, { -1799, 10, -3 }, { 1609, 10, -3 }, { -11, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 6, 7, 7, 10, 11, 12, 12, 17, 17, 18, 21, 22, 23 }, aid2 { 17, 19, 18, 19, 8, 10, 11, 14, 15, 14, 15, 18, 21, 22, 23, 24, 24 } } } } } }, 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 { 462, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 0000000000005801F400001E04000800000C28C1DE0432C9B3081208AC0324F24C0083F0A0610A 3848983DB864980A20A2E091B1846008608000F8C8071080000E08000000000001001000000000 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 "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl-anilino ]propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilin o]propanoic acid" }, { 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 "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]propanoic acid" }, { 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 "2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilin o]propanoic acid" }, { 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 "2-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]-methyl -amino]propanoic acid" }, { 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-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl-anilino ]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H18N2O2S/c1-13(19(22)23)21(2)15-10-7-14(8-11-1 5)9-12-18-20-16-5-3-4-6-17(16)24-18/h3-13H,1-2H3,(H,22,23)/b12-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MQQYQLUEVONKLA-FMIVXFBMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "338.10889899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)O)N(C)C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)O)N(C)C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3S2" }, { 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 { 817, 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 "338.10889899" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }