PC-Compounds ::= { { id { id cid 44134506 }, 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 { cl, s, s, na, na, o, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 4, value 1 }, { aid 5, value 1 }, { aid 7, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 6, 10, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 32, 32 }, aid2 { 33, 7, 8, 9, 25, 11, 12, 13, 29, 21, 30, 15, 20, 21, 18, 34, 17, 19, 40, 28, 19, 24, 21, 22, 23, 25, 35, 26, 36, 37, 38, 39, 27, 27, 41, 42, 30, 31, 30, 32, 33, 43, 33, 44 }, order { single, single, double, double, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single } }, stereo { planar { left 17, ltop -1, lbottom 16, right 28, rtop 30, rbottom 31, parity any, 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 }, conformers { { x { { 116166, 10, -4 }, { 34013, 10, -4 }, { 98845, 10, -4 }, { 107506, 10, -4 }, { 2, 10, 0 }, { 79251, 10, -4 }, { 24067, 10, -4 }, { 35058, 10, -4 }, { 32967, 10, -4 }, { 81525, 10, -4 }, { 98845, 10, -4 }, { 108845, 10, -4 }, { 88845, 10, -4 }, { 62038, 10, -4 }, { 57038, 10, -4 }, { 81525, 10, -4 }, { 81525, 10, -4 }, { 63729, 10, -4 }, { 72864, 10, -4 }, { 5797, 10, -3 }, { 71819, 10, -4 }, { 48025, 10, -4 }, { 63848, 10, -4 }, { 6165, 10, -3 }, { 43958, 10, -4 }, { 59781, 10, -4 }, { 49836, 10, -4 }, { 90185, 10, -4 }, { 98845, 10, -4 }, { 90185, 10, -4 }, { 98845, 10, -4 }, { 107506, 10, -4 }, { 107506, 10, -4 }, { 50872, 10, -4 }, { 44381, 10, -4 }, { 70014, 10, -4 }, { 67714, 10, -4 }, { 60361, 10, -4 }, { 55585, 10, -4 }, { 86894, 10, -4 }, { 63425, 10, -4 }, { 47314, 10, -4 }, { 98845, 10, -4 }, { 112875, 10, -4 } }, y { { 6283, 10, -4 }, { -41102, 10, -4 }, { 36283, 10, -4 }, { 51283, 10, -4 }, { -51283, 10, -4 }, { -25353, 10, -4 }, { -42148, 10, -4 }, { -51048, 10, -4 }, { -31157, 10, -4 }, { 26283, 10, -4 }, { 46283, 10, -4 }, { 36283, 10, -4 }, { 36283, 10, -4 }, { -20741, 10, -4 }, { -12081, 10, -4 }, { -3717, 10, -4 }, { 6283, 10, -4 }, { -4649, 10, -4 }, { -8717, 10, -4 }, { -29876, 10, -4 }, { -18662, 10, -4 }, { -30922, 10, -4 }, { -37967, 10, -4 }, { 5132, 10, -4 }, { -40057, 10, -4 }, { -47102, 10, -4 }, { -48147, 10, -4 }, { 11283, 10, -4 }, { 26283, 10, -4 }, { 21283, 10, -4 }, { 6283, 10, -4 }, { 21283, 10, -4 }, { 11283, 10, -4 }, { -11433, 10, -4 }, { -25906, 10, -4 }, { -37319, 10, -4 }, { 6421, 10, -4 }, { 11197, 10, -4 }, { 3843, 10, -4 }, { -6817, 10, -4 }, { -52118, 10, -4 }, { -53811, 10, -4 }, { 83, 10, -4 }, { 24383, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 17, 18, 19, 20, 20, 22, 23, 25, 26 }, aid2 { 15, 21, 18, 28, 19, 21, 22, 23, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 113, 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 11 }, { 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 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 "2021.05.07" }, value binary '00000371C07BBC306400000000000000000000000001000000003040 00000000000000010000001E0618000000080E81D00032C182620002A801A5725070D204402102 001AA819B064D8086022C0919194200C609C00C8C9C71000000000000000200000000000000040 000000000000000000'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 "disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl) -1H-pyrazol-4-yl]hydrazono]-6-oxo-cyclohexa-1,3-diene-1-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 "disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl) -1H-pyrazol-4-yl]hydrazinylidene]-6-oxo-1-cyclohexa-1,3-dienesulfonate" }, { 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 "disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl) -1H-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-diene-1-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 "disodium;3-chloro-5-[[5-methyl-3-oxo-2-(3-sulfonatophenyl) -1H-pyrazol-4-yl]hydrazinylidene]-6-oxocyclohexa-1,3-diene-1-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 "disodium;3-chloranyl-5-[[5-methyl-3-oxidanylidene-2-(3-sul fonatophenyl)-1H-pyrazol-4-yl]hydrazinylidene]-6-oxidanylidene-cyclohexa-1,3-d iene-1-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 "disodium;3-chloro-6-keto-5-[[5-keto-3-methyl-1-(3-sulfonat ophenyl)-3-pyrazolin-4-yl]hydrazono]cyclohexa-1,3-diene-1-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/C16H13ClN4O8S2.2Na/c1-8-14(19-18-12-5-9(17)6-13(1 5(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;/h2-7,19-20H,1 H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KPRPDLXCMXOCIB-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "531.9502219" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H11ClN4Na2O8S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "532.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)[O-])NN=C3C=C(C=C(C3 =O)S(=O)(=O)[O-])Cl.[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=O)N(N1)C2=CC(=CC=C2)S(=O)(=O)[O-])NN=C3C=C(C=C(C3 =O)S(=O)(=O)[O-])Cl.[Na+].[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 { 205, 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 "531.9502219" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 3, tautomers -1 } } }