PC-Compounds ::= { { id { id cid 57763887 }, 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, 47, 48, 49, 50 }, element { s, s, o, o, o, o, n, n, 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, h, h, h, h, h }, charge { { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 3, 4, 9, 10, 20, 22, 29, 50, 29, 11, 12, 13, 19, 20, 24, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 14, 15, 17, 38, 18, 39, 17, 18, 21, 40, 41, 22, 25, 23, 23, 42, 26, 43, 29, 44, 45, 27, 46, 28, 47, 28, 48, 49 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 21, ltop 16, lbottom 42, right 23, rtop 43, rbottom 20, 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, 47, 48, 49, 50 }, conformers { { x { { 127619, 10, -4 }, { 46783, 10, -4 }, { 136279, 10, -4 }, { 136279, 10, -4 }, { 46318, 10, -4 }, { 33426, 10, -4 }, { 107619, 10, -4 }, { 46783, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 121542, 10, -4 }, { 128445, 10, -4 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 64519, 10, -4 }, { 65719, 10, -4 }, { 55359, 10, -4 }, { 53715, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 42177, 10, -4 } }, y { { -19558, 10, -4 }, { -18945, 10, -4 }, { -24558, 10, -4 }, { -14558, 10, -4 }, { 23603, 10, -4 }, { 12036, 10, -4 }, { -19558, 10, -4 }, { -285, 10, -3 }, { -10898, 10, -4 }, { -28218, 10, -4 }, { -10898, 10, -4 }, { -28218, 10, -4 }, { -19558, 10, -4 }, { -10898, 10, -4 }, { -28218, 10, -4 }, { -19558, 10, -4 }, { -10898, 10, -4 }, { -28218, 10, -4 }, { -5897, 10, -4 }, { -10898, 10, -4 }, { -19558, 10, -4 }, { -15898, 10, -4 }, { -10898, 10, -4 }, { 6655, 10, -4 }, { -897, 10, -4 }, { -20898, 10, -4 }, { -5897, 10, -4 }, { -15898, 10, -4 }, { 14098, 10, -4 }, { -8777, 10, -4 }, { -4792, 10, -4 }, { -34324, 10, -4 }, { -30338, 10, -4 }, { -4792, 10, -4 }, { -8777, 10, -4 }, { -30338, 10, -4 }, { -34324, 10, -4 }, { -5528, 10, -4 }, { -33587, 10, -4 }, { -5528, 10, -4 }, { -33587, 10, -4 }, { -24927, 10, -4 }, { -5528, 10, -4 }, { 3735, 10, -4 }, { 11534, 10, -4 }, { 5303, 10, -4 }, { -27098, 10, -4 }, { -2797, 10, -4 }, { -18998, 10, -4 }, { 28218, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 13, 13, 14, 15, 16, 16, 19, 19, 22, 25, 26, 27 }, aid2 { 20, 22, 19, 20, 14, 15, 17, 18, 17, 18, 22, 25, 26, 27, 28, 28 } } } } } }, 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 { 699, 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 6 }, { 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 '00000371E07B38006000000000000000000000000001600000003C60 8000000000005801F400001E04000800000C08C5DE04B0C9B30C120AAC0324F24C70C3F0A0610A 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-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]vinyl] -1,3-benzothiazol-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-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]etheny l]-1,3-benzothiazol-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-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl ]ethenyl]-1,3-benzothiazol-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-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]etheny l]-1,3-benzothiazol-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-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl] phenyl]ethenyl]-1,3-benzothiazol-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-(1,1-diketo-1,4-thiazinan-4-yl)phenyl]vinyl ]-1,3-benzothiazol-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/C21H20N2O4S2/c24-21(25)15-23-18-3-1-2-4-19(18)28- 20(23)10-7-16-5-8-17(9-6-16)22-11-13-29(26,27)14-12-22/h1-10H,11-15H2/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RUWIJIZVPWDNGX-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 { 38, 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 "429.09427450" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21N2O4S2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CS(=O)(=O)CCN1C2=CC=C(C=C2)C=CC3=[N+](C4=CC=CC=C4S3)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 "C1CS(=O)(=O)CCN1C2=CC=C(C=C2)/C=C/C3=[N+](C4=CC=CC=C4S3)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 { 115, 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 "429.09427450" } }, count { heavy-atom 29, 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 } } }