PC-Compounds ::= { { id { id cid 49849286 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, s, s, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h }, charge { { aid 4, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33, 35, 35, 35, 36, 36, 37, 37, 38, 39, 40, 40, 40 }, aid2 { 12, 17, 4, 5, 6, 13, 18, 25, 34, 14, 17, 19, 25, 30, 34, 53, 61, 62, 63, 64, 13, 14, 16, 21, 17, 20, 23, 22, 26, 19, 20, 24, 41, 22, 42, 43, 24, 44, 45, 27, 46, 47, 48, 28, 29, 31, 49, 32, 50, 31, 32, 51, 52, 34, 36, 37, 38, 39, 40, 38, 54, 39, 55, 56, 57, 58, 59, 60 }, order { single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 40812, 10, -4 }, { 2269, 10, -3 }, { 78319, 10, -4 }, { 2269, 10, -3 }, { 1269, 10, -3 }, { 3269, 10, -3 }, { 130698, 10, -4 }, { 40812, 10, -4 }, { 86367, 10, -4 }, { 122038, 10, -4 }, { 85354, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 56648, 10, -4 }, { 1403, 10, -3 }, { 46648, 10, -4 }, { 71648, 10, -4 }, { 76648, 10, -4 }, { 61648, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 61648, 10, -4 }, { 71648, 10, -4 }, { 87397, 10, -4 }, { 5369, 10, -4 }, { 96057, 10, -4 }, { 96057, 10, -4 }, { 104718, 10, -4 }, { 113378, 10, -4 }, { 104718, 10, -4 }, { 113378, 10, -4 }, { 139359, 10, -4 }, { 130698, 10, -4 }, { 156679, 10, -4 }, { 148019, 10, -4 }, { 139359, 10, -4 }, { 156679, 10, -4 }, { 148019, 10, -4 }, { 165339, 10, -4 }, { 58548, 10, -4 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 58548, 10, -4 }, { 74748, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 90688, 10, -4 }, { 104718, 10, -4 }, { 104718, 10, -4 }, { 118747, 10, -4 }, { 122038, 10, -4 }, { 148019, 10, -4 }, { 133989, 10, -4 }, { 162049, 10, -4 }, { 148019, 10, -4 }, { 162239, 10, -4 }, { 170709, 10, -4 }, { 168439, 10, -4 }, { 90724, 10, -4 }, { 79985, 10, -4 }, { 82254, 10, -4 }, { 88454, 10, -4 } }, y { { 61227, 10, -4 }, { 73179, 10, -4 }, { 37149, 10, -4 }, { 83179, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 362, 10, -2 }, { 45132, 10, -4 }, { 51087, 10, -4 }, { 212, 10, -2 }, { 108527, 10, -4 }, { 58179, 10, -4 }, { 63179, 10, -4 }, { 48179, 10, -4 }, { 53179, 10, -4 }, { 58179, 10, -4 }, { 53179, 10, -4 }, { 44519, 10, -4 }, { 53179, 10, -4 }, { 44519, 10, -4 }, { 43179, 10, -4 }, { 48179, 10, -4 }, { 6184, 10, -3 }, { 6184, 10, -3 }, { 412, 10, -2 }, { 63179, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 3915, 10, -3 }, { 36979, 10, -4 }, { 45079, 10, -4 }, { 67209, 10, -4 }, { 67209, 10, -4 }, { 68549, 10, -4 }, { 66279, 10, -4 }, { 5781, 10, -3 }, { 231, 10, -2 }, { 474, 10, -2 }, { 15, 10, -1 }, { 393, 10, -2 }, { 15, 10, -1 }, { 324, 10, -2 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 831, 10, -4 }, { 31, 10, -2 }, { 11569, 10, -4 }, { 111627, 10, -4 }, { 105427, 10, -4 }, { 113896, 10, -4 }, { 103158, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 8, 8, 9, 9, 12, 12, 13, 14, 15, 15, 16, 18, 18, 19, 21, 23, 27, 27, 28, 29, 30, 30, 33, 33, 35, 35, 36, 37 }, aid2 { 12, 17, 18, 25, 14, 17, 19, 25, 13, 14, 16, 21, 20, 23, 22, 19, 20, 24, 22, 24, 28, 29, 31, 32, 31, 32, 36, 37, 38, 39, 38, 39 } } } } } }, 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 { 963, 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 8 }, { 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 2 }, { 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 4 }, { 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 '00000371E07BB800600000000000000000000000000162C000003060 C180000000005801FE00001E04100000000C0881DE0032C1B2C8100AAC0325725470C3F0E0650A 3848983D3064D80820B2E0959184210C609400E8C9871888008E48000080200403009000010040 080600000000000000'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 "ammonium;6-methyl-2-[2-[4-[(4-methylbenzoyl)amino]phenyl]- 1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate" }, { 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 "ammonium;6-methyl-2-[2-[4-[[(4-methylphenyl)-oxomethyl]ami no]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate" }, { 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 "azanium;6-methyl-2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-1 ,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate" }, { 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 "azanium;6-methyl-2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-1 ,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate" }, { 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 "azanium;6-methyl-2-[2-[4-[(4-methylphenyl)carbonylamino]ph enyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate" }, { 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 "ammonium;6-methyl-2-[2-[4-(p-toluoylamino)phenyl]-1,3-benz othiazol-6-yl]-1,3-benzothiazole-7-sulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H21N3O4S3.H3N/c1-16-3-6-18(7-4-16)27(33)30-21- 11-8-19(9-12-21)28-31-22-14-10-20(15-24(22)37-28)29-32-23-13-5-17(2)26(25(23)3 8-29)39(34,35)36;/h3-15H,1-2H3,(H,30,33)(H,34,35,36);1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LJBAATYHTTWMSX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "588.09596878" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H24N4O4S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "588.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C5=N C6=C(S5)C(=C(C=C6)C)S(=O)(=O)[O-].[NH4+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C5=N C6=C(S5)C(=C(C=C6)C)S(=O)(=O)[O-].[NH4+]" }, { 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 { 178, 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 "588.09596878" } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }