PC-Compounds ::= { { id { id cid 23673720 }, 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 }, element { s, na, 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, 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, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 18, 21, 3, 13, 14, 9, 12, 13, 7, 14, 18, 11, 18, 22, 10, 16, 11, 14, 15, 17, 30, 31, 15, 32, 33, 34, 35, 19, 20, 23, 36, 24, 37, 22, 25, 26, 27, 38, 27, 39, 28, 40, 29, 41, 42, 29, 43, 44 }, order { single, single, ionic, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 103096, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 8453, 10, -3 }, { 54641, 10, -4 }, { 8726, 10, -3 }, { 81424, 10, -4 }, { 103096, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 9726, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 112558, 10, -4 }, { 112558, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 121218, 10, -4 }, { 121218, 10, -4 }, { 2, 10, 0 }, { 129879, 10, -4 }, { 129879, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 121218, 10, -4 }, { 121218, 10, -4 }, { 14631, 10, -4 }, { 135248, 10, -4 }, { 135248, 10, -4 } }, y { { 8047, 10, -4 }, { -2, 10, 0 }, { -1, 10, 0 }, { 17552, 10, -4 }, { 5, 10, -1 }, { 0, 10, 0 }, { -8047, 10, -4 }, { -8047, 10, -4 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 8047, 10, -4 }, { -1, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 0, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -162, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { -81, 10, -2 }, { 162, 10, -2 }, { -162, 10, -2 }, { 81, 10, -2 }, { 162, 10, -2 }, { -162, 10, -2 }, { -81, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 } }, 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 }, aid1 { 1, 1, 5, 5, 6, 6, 7, 8, 8, 9, 10, 11, 13, 17, 17, 19, 20, 21, 21, 22, 23, 24, 25, 26, 28 }, aid2 { 18, 21, 9, 13, 7, 14, 11, 18, 22, 10, 14, 15, 15, 19, 20, 23, 24, 22, 25, 26, 27, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 762, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371C07BB0204000000000000000000000000001620000003060 8000000000005801F400001E04080000000C08C1DE0433D1B3081008AC032572740093F0A9612A 385F983D3864D88820B2E09991842008688902C8C9671080000E00000000000001000000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-(1,3-benzothiazol-2-yl)-5-benzyl-4-methyl-3-oxo-p yrazolo[4,3-c]pyridin-6-olate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-(1,3-benzothiazol-2-yl)-4-methyl-3-oxo-5-(phenylm ethyl)-6-pyrazolo[4,3-c]pyridinolate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-(1,3-benzothiazol-2-yl)-5-benzyl-4-methyl-3-oxopy razolo[4,3-c]pyridin-6-olate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-(1,3-benzothiazol-2-yl)-5-benzyl-4-methyl-3-oxopy razolo[4,3-c]pyridin-6-olate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-(1,3-benzothiazol-2-yl)-4-methyl-3-oxidanylidene- 5-(phenylmethyl)pyrazolo[4,3-c]pyridin-6-olate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;2-(1,3-benzothiazol-2-yl)-5-benzyl-3-keto-4-methyl- pyrazolo[4,3-c]pyridin-6-olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H16N4O2S.Na/c1-13-19-16(11-18(26)24(13)12-14-7 -3-2-4-8-14)23-25(20(19)27)21-22-15-9-5-6-10-17(15)28-21;/h2-11,26H,12H2,1H3;/ q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FKBRBFUSDADDDS-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.08134119" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H15N4NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(=NN(C2=O)C3=NC4=CC=CC=C4S3)C=C(N1CC5=CC=CC=C5)[O-] .[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C2C(=NN(C2=O)C3=NC4=CC=CC=C4S3)C=C(N1CC5=CC=CC=C5)[O-] .[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.08134119" } }, count { heavy-atom 29, 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 } } }