PC-Compounds ::= { { id { id cid 21135001 }, 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, na, 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 }, charge { { aid 2, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 21, 3, 14, 14, 7, 8, 10, 19, 21, 9, 14, 26, 11, 12, 27, 28, 29, 30, 31, 32, 15, 33, 16, 34, 15, 16, 17, 35, 36, 20, 37, 19, 22, 23, 21, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, ionic, 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 7, above 5, top 9, bottom 14, below 26, parity any, type tetrahedral }, planar { left 17, ltop 13, lbottom 37, right 20, rtop 38, rbottom 21, 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 }, { 137619, 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 }, { 62619, 10, -4 }, { 52619, 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 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 16038, 10, -4 }, { -1799, 10, -3 }, { -1799, 10, -3 }, { -67, 10, -3 }, { -67, 10, -3 }, { -57, 10, -4 }, { -933, 10, -3 }, { -67, 10, -3 }, { -1799, 10, -3 }, { 799, 10, -3 }, { 799, 10, -3 }, { -933, 10, -3 }, { -67, 10, -3 }, { -933, 10, -3 }, { 799, 10, -3 }, { -933, 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 }, { 1336, 10, -3 }, { -147, 10, -2 }, { 1336, 10, -3 }, { -147, 10, -2 }, { -6039, 10, -4 }, { 1336, 10, -3 }, { 2419, 10, -3 }, { -821, 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, 6, 6, 7, 8, 8, 11, 12, 13, 13, 18, 18, 19, 22, 23, 24 }, aid2 { 18, 21, 19, 21, 9, 11, 12, 15, 16, 15, 16, 19, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 468, 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 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 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 '00000371E07B30204000000000000000000000000001600000003060 0000000000005801F400001E04000000000C28C1DE0432C9B3081008AC0324F24C0083F0A0610A 3848983DB864980A20A2E091B1842008608000F8C8071080000E08000000000001001000000000 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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl- anilino]propanoate" }, { 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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methy lanilino]propanoate" }, { 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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]- N-methylanilino]propanoate" }, { 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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methy lanilino]propanoate" }, { 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 "sodium;2-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl] -methyl-amino]propanoate" }, { 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 "sodium;2-[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl- anilino]propionate" }, { 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.Na/c1-13(19(22)23)21(2)15-10-7-14(8-1 1-15)9-12-18-20-16-5-3-4-6-17(16)24-18;/h3-13H,1-2H3,(H,22,23);/q;+1/p-1/b12-9 +;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RMZGTGYLCCOIOU-NBYYMMLRSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.09084324" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H17N2NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.4" }, { 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.[Na+]" }, { 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.[Na+]" }, { 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 { 845, 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 "360.09084324" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }