PC-Compounds ::= { { id { id cid 21792527 }, 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 }, 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, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 7, 8, 20, 43, 20, 6, 7, 9, 17, 23, 24, 8, 10, 11, 12, 20, 25, 26, 15, 27, 14, 28, 16, 29, 14, 18, 19, 30, 16, 31, 32, 21, 22, 21, 33, 22, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 28, right 14, rtop 30, 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, 42, 43 }, conformers { { x { { 46783, 10, -4 }, { 46318, 10, -4 }, { 33426, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 43211, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 2866, 10, -3 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 64519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 107249, 10, -4 }, { 115719, 10, -4 }, { 117988, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 42177, 10, -4 } }, y { { -18945, 10, -4 }, { 23603, 10, -4 }, { 12036, 10, -4 }, { -285, 10, -3 }, { -19558, 10, -4 }, { -5897, 10, -4 }, { -10898, 10, -4 }, { -15898, 10, -4 }, { 6655, 10, -4 }, { -897, 10, -4 }, { -10898, 10, -4 }, { -20898, 10, -4 }, { -19558, 10, -4 }, { -19558, 10, -4 }, { -5897, 10, -4 }, { -15898, 10, -4 }, { -19558, 10, -4 }, { -10898, 10, -4 }, { -28218, 10, -4 }, { 14098, 10, -4 }, { -10898, 10, -4 }, { -28218, 10, -4 }, { -28218, 10, -4 }, { -10898, 10, -4 }, { 3735, 10, -4 }, { 11534, 10, -4 }, { 5303, 10, -4 }, { -5528, 10, -4 }, { -27098, 10, -4 }, { -24927, 10, -4 }, { -2797, 10, -4 }, { -18998, 10, -4 }, { -5528, 10, -4 }, { -33587, 10, -4 }, { -5528, 10, -4 }, { -33587, 10, -4 }, { -31318, 10, -4 }, { -33587, 10, -4 }, { -25118, 10, -4 }, { -13998, 10, -4 }, { -5528, 10, -4 }, { -7797, 10, -4 }, { 28218, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 6, 8, 10, 12, 13, 13, 15, 17, 17, 18, 19 }, aid2 { 7, 8, 6, 7, 8, 10, 12, 15, 16, 18, 19, 16, 21, 22, 21, 22 } } } } } }, charge 1, 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 { 46, 10, 1 } }, { 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 4 }, { 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 0000000000005801F400001E04000800000C08C1DE0432C9B30C1208AC0324F24C0083F0A0610A 3848D83CB864980A20A2E091B1842008608000F8C8071080000E08000000000001001000000000 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-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiaz ol-3-ium-3-yl]acetic 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-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothi azol-3-ium-3-yl]acetic 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-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-b enzothiazol-3-ium-3-yl]acetic 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-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothi azol-3-ium-3-yl]acetic 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-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothi azol-3-ium-3-yl]ethanoic 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-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiaz ol-3-ium-3-yl]acetic 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/c1-20(2)15-10-7-14(8-11-15)9-12-18-21 (13-19(22)23)16-5-3-4-6-17(16)24-18/h3-12H,13H2,1-2H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VMOCBACSQNYYMH-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "339.11672403" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19N2O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CC(=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 "2021.05.07" }, value fval { 727, 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 "339.11672403" } }, 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 } } }