PC-Compounds ::= { { id { id cid 71301356 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { co, cl, cl, cl, cl, s, s, na, o, o, o, o, o, o, o, o, n, n, 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, 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 }, charge { { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 7, 9, 9, 10, 10, 11, 12, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 41, 41, 42, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 51, 52, 52, 53, 54 }, aid2 { 9, 10, 11, 12, 47, 48, 49, 50, 13, 14, 21, 39, 15, 16, 22, 40, 23, 55, 24, 56, 25, 26, 19, 27, 61, 20, 28, 62, 32, 31, 73, 74, 75, 76, 27, 35, 28, 36, 29, 31, 30, 32, 37, 38, 33, 47, 34, 48, 41, 42, 45, 49, 46, 50, 43, 57, 44, 58, 39, 59, 40, 60, 43, 44, 45, 63, 46, 64, 65, 66, 67, 68, 51, 52, 53, 54, 53, 69, 54, 70, 71, 72 }, order { complex, complex, complex, complex, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, double, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 19, ltop -1, lbottom 17, right 32, rtop 26, rbottom 42, parity same, type planar }, planar { left 20, ltop -1, lbottom 18, right 31, rtop 25, rbottom 41, parity same, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 51456, 10, -4 }, { 68467, 10, -4 }, { 34446, 10, -4 }, { 101476, 10, -4 }, { 1437, 10, -4 }, { 89443, 10, -4 }, { 1347, 10, -3 }, { 48881, 10, -4 }, { 60853, 10, -4 }, { 42059, 10, -4 }, { 60853, 10, -4 }, { 42059, 10, -4 }, { 82986, 10, -4 }, { 959, 10, -2 }, { 19927, 10, -4 }, { 7012, 10, -4 }, { 56456, 10, -4 }, { 46456, 10, -4 }, { 46456, 10, -4 }, { 56456, 10, -4 }, { 97078, 10, -4 }, { 5834, 10, -4 }, { 65853, 10, -4 }, { 37059, 10, -4 }, { 65853, 10, -4 }, { 37059, 10, -4 }, { 64117, 10, -4 }, { 38796, 10, -4 }, { 75585, 10, -4 }, { 27327, 10, -4 }, { 64117, 10, -4 }, { 38796, 10, -4 }, { 83616, 10, -4 }, { 19297, 10, -4 }, { 75585, 10, -4 }, { 27327, 10, -4 }, { 71992, 10, -4 }, { 30921, 10, -4 }, { 81807, 10, -4 }, { 21105, 10, -4 }, { 71992, 10, -4 }, { 30921, 10, -4 }, { 83616, 10, -4 }, { 19297, 10, -4 }, { 81807, 10, -4 }, { 21105, 10, -4 }, { 77222, 10, -4 }, { 25691, 10, -4 }, { 9384, 10, -3 }, { 9073, 10, -4 }, { 87359, 10, -4 }, { 15554, 10, -4 }, { 95724, 10, -4 }, { 7189, 10, -4 }, { 66223, 10, -4 }, { 3669, 10, -3 }, { 76591, 10, -4 }, { 26322, 10, -4 }, { 70845, 10, -4 }, { 32068, 10, -4 }, { 58577, 10, -4 }, { 44336, 10, -4 }, { 70845, 10, -4 }, { 32068, 10, -4 }, { 89434, 10, -4 }, { 13479, 10, -4 }, { 86541, 10, -4 }, { 16371, 10, -4 }, { 88365, 10, -4 }, { 14548, 10, -4 }, { 101542, 10, -4 }, { 1371, 10, -4 }, { 95978, 10, -4 }, { 102913, 10, -4 }, { 6934, 10, -4 }, { 0, 10, 0 } }, y { { 44276, 10, -4 }, { 51466, 10, -4 }, { 37085, 10, -4 }, { 26449, 10, -4 }, { 62102, 10, -4 }, { 75992, 10, -4 }, { 12559, 10, -4 }, { 109152, 10, -4 }, { 47696, 10, -4 }, { 40855, 10, -4 }, { 40855, 10, -4 }, { 47696, 10, -4 }, { 83628, 10, -4 }, { 68356, 10, -4 }, { 4923, 10, -4 }, { 20195, 10, -4 }, { 72632, 10, -4 }, { 15919, 10, -4 }, { 72632, 10, -4 }, { 15919, 10, -4 }, { 8245, 10, -3 }, { 6102, 10, -4 }, { 56356, 10, -4 }, { 32195, 10, -4 }, { 32195, 10, -4 }, { 56356, 10, -4 }, { 66204, 10, -4 }, { 22347, 10, -4 }, { 35908, 10, -4 }, { 52643, 10, -4 }, { 22347, 10, -4 }, { 66204, 10, -4 }, { 29274, 10, -4 }, { 59277, 10, -4 }, { 52643, 10, -4 }, { 35908, 10, -4 }, { 73022, 10, -4 }, { 15529, 10, -4 }, { 69535, 10, -4 }, { 19016, 10, -4 }, { 15529, 10, -4 }, { 73022, 10, -4 }, { 59277, 10, -4 }, { 29274, 10, -4 }, { 19016, 10, -4 }, { 69535, 10, -4 }, { 46634, 10, -4 }, { 41917, 10, -4 }, { 32907, 10, -4 }, { 55644, 10, -4 }, { 50502, 10, -4 }, { 38049, 10, -4 }, { 43592, 10, -4 }, { 44959, 10, -4 }, { 44596, 10, -4 }, { 43955, 10, -4 }, { 46525, 10, -4 }, { 42026, 10, -4 }, { 79115, 10, -4 }, { 9436, 10, -4 }, { 78458, 10, -4 }, { 10093, 10, -4 }, { 9436, 10, -4 }, { 79115, 10, -4 }, { 57134, 10, -4 }, { 31417, 10, -4 }, { 15013, 10, -4 }, { 73538, 10, -4 }, { 5662, 10, -3 }, { 31932, 10, -4 }, { 45735, 10, -4 }, { 42816, 10, -4 }, { 88551, 10, -4 }, { 80351, 10, -4 }, { 0, 10, 0 }, { 82, 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 }, aid1 { 23, 23, 24, 24, 27, 28, 29, 29, 30, 30, 33, 34, 35, 36, 37, 38, 39, 40, 47, 48, 49, 50, 51, 52 }, aid2 { 27, 35, 28, 36, 37, 38, 33, 47, 34, 48, 49, 50, 43, 44, 39, 40, 43, 44, 51, 52, 53, 54, 53, 54 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 157, 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 14 }, { 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 6 }, { 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 2 }, { 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 '00000371E07FBC206700001000000000000000000000000000003060 C1820000000040815400001E06184800000C0E81D82030C780620202A803A4724070D204102427 00188819376ED80A263293979380710464D81108DD0798C8808E80801020201110000100204040 222000000000000000'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 "sodium;cobalt;3-[(2E)-2-(5,8-dichloro-1-oxo-2-naphthyliden e)hydrazino]-4-hydroxy-benzenesulfonamide" }, { 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 "sodium;cobalt;3-[(2E)-2-(5,8-dichloro-1-oxo-2-naphthalenyl idene)hydrazinyl]-4-hydroxybenzenesulfonamide" }, { 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 "sodium;cobalt;3-[(2E)-2-(5,8-dichloro-1-oxonaphthal en-2-ylidene)hydrazinyl]-4-hydroxybenzenesulfonamide" }, { 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 "sodium;cobalt;3-[(2E)-2-(5,8-dichloro-1-oxonaphthalen-2-yl idene)hydrazinyl]-4-hydroxybenzenesulfonamide" }, { 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 "sodium;3-[(2E)-2-[5,8-bis(chloranyl)-1-oxidanylidene-napht halen-2-ylidene]hydrazinyl]-4-oxidanyl-benzenesulfonamide;cobalt" }, { 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 "sodium;cobalt;3-[(N'E)-N '-(5,8-dichloro-1-keto-2-naphthylidene)hydrazino]-4-hydroxy-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/2C16H11Cl2N3O4S.Co.Na/c2*17-10-3-4-11(18)15-9(10) 2-5-12(16(15)23)20-21-13-7-8(26(19,24)25)1-6-14(13)22;;/h2*1-7,21-22H,(H2,19,2 4,25);;/q;;;+1/b2*20-12+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OUTFPGPHGXBHSR-QQKURCPPSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "905.889477" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H22Cl4CoN6NaO8S2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "906.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1S(=O)(=O)N)NN=C2C=CC3=C(C=CC(=C3C2=O)Cl)Cl)O. C1=CC(=C(C=C1S(=O)(=O)N)NN=C2C=CC3=C(C=CC(=C3C2=O)Cl)Cl)O.[Na+].[Co]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1S(=O)(=O)N)N/N=C\2/C(=O)C3=C(C=CC(=C3C=C2)Cl) Cl)O.C1=CC(=C(C=C1S(=O)(=O)N)N/N=C\2/C(=O)C3=C(C=CC(=C3C=C2)Cl)Cl)O.[Na+].[Co]" }, { 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 { 261, 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 "903.892428" } }, count { heavy-atom 54, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }