PC-Compounds ::= { { id { id cid 71301353 }, 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 }, element { cu, cl, s, s, s, na, na, na, o, o, o, o, o, o, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value 1 }, { aid 7, value 1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 9, 10, 11, 11, 12, 13, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 33, 33, 34, 34, 35, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 42, 43, 44, 44, 45, 46, 46, 47, 47, 48, 51, 51, 51 }, aid2 { 9, 10, 11, 12, 13, 52, 9, 14, 15, 29, 10, 16, 17, 31, 12, 18, 19, 39, 53, 54, 27, 55, 56, 28, 21, 32, 61, 30, 43, 49, 51, 42, 50, 68, 49, 50, 49, 52, 50, 52, 32, 34, 30, 33, 30, 36, 35, 38, 35, 37, 40, 38, 57, 58, 37, 59, 41, 60, 42, 44, 45, 62, 43, 63, 46, 45, 47, 64, 65, 48, 66, 48, 67, 69, 70, 71, 72 }, order { complex, complex, complex, complex, complex, single, single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 21, ltop -1, lbottom 20, right 30, rtop 28, rbottom 29, 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 }, conformers { { x { { 6, 10, -1 }, { 18, 10, -1 }, { 1, 10, 0 }, { 5, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 42, 10, -1 }, { 54, 10, -1 }, { 75, 10, -2 }, { 1, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 5, 10, 0 }, { 225, 10, -2 }, { 375, 10, -2 }, { 3, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { 525, 10, -2 }, { 1, 10, 0 }, { 5, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 45, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 1, 10, 0 }, { 3, 10, 0 }, { 5, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 5, 10, -1 }, { 6, 10, -1 }, { 3, 10, 0 }, { 375, 10, -2 }, { 18, 10, -1 }, { 75, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 42, 10, -1 }, { 225, 10, -2 }, { 525, 10, -2 }, { 55, 10, -1 }, { 54, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { 75, 10, -2 }, { 3, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 1, 10, 0 }, { 5, 10, 0 }, { 43733, 10, -4 }, { 56517, 10, -4 }, { -9536, 10, -4 }, { 24957, 10, -4 }, { 45, 10, -1 }, { 32356, 10, -4 }, { -6285, 10, -4 }, { 55602, 10, -4 }, { 37016, 10, -4 }, { 66312, 10, -4 }, { 59312, 10, -4 }, { 525, 10, -2 }, { 68579, 10, -4 }, { -6992, 10, -4 }, { 5688, 10, -4 }, { 21992, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { -2035, 10, -2 }, { -318, 10, -1 }, { -138, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2235, 10, -2 }, { -3435, 10, -2 }, { -3035, 10, -2 }, { -158, 10, -1 }, { -198, 10, -1 }, { -2215, 10, -2 }, { -218, 10, -1 }, { -3415, 10, -2 }, { -338, 10, -1 }, { -16, 10, 0 }, { -1635, 10, -2 }, { -2415, 10, -2 }, { -22, 10, 0 }, { -835, 10, -2 }, { -78, 10, -1 }, { -815, 10, -2 }, { -435, 10, -2 }, { -415, 10, -2 }, { -2835, 10, -2 }, { -1815, 10, -2 }, { -1835, 10, -2 }, { -2015, 10, -2 }, { -298, 10, -1 }, { -2635, 10, -2 }, { -1615, 10, -2 }, { -3015, 10, -2 }, { -2815, 10, -2 }, { -1635, 10, -2 }, { -1435, 10, -2 }, { -3215, 10, -2 }, { -118, 10, -1 }, { -1415, 10, -2 }, { -1235, 10, -2 }, { -98, 10, -1 }, { -1015, 10, -2 }, { -14, 10, 0 }, { -1215, 10, -2 }, { -12, 10, 0 }, { -1615, 10, -2 }, { -1435, 10, -2 }, { -635, 10, -2 }, { -615, 10, -2 }, { -1035, 10, -2 }, { -235, 10, -2 }, { -2435, 10, -2 }, { -3635, 10, -2 }, { -3235, 10, -2 }, { -178, 10, -1 }, { -296528, 10, -4 }, { -272519, 10, -4 }, { -164922, 10, -4 }, { -335207, 10, -4 }, { -2615, 10, -2 }, { -144188, 10, -4 }, { -118676, 10, -4 }, { -13468, 10, -3 }, { -123113, 10, -4 }, { -115252, 10, -4 }, { -175454, 10, -4 }, { -1, 10, 1 }, { -14263, 10, -3 }, { -101688, 10, -4 }, { -117993, 10, -4 }, { -105312, 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 }, aid1 { 24, 24, 25, 25, 26, 26, 27, 27, 31, 31, 32, 33, 33, 34, 37, 39, 39, 40, 41, 42, 43, 44, 46, 47 }, aid2 { 49, 50, 49, 52, 50, 52, 32, 34, 35, 38, 35, 37, 40, 38, 41, 42, 44, 45, 43, 46, 45, 47, 48, 48 } } } } } }, charge 3, 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 { 16, 10, 2 } }, { 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 18 }, { 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 0 }, { 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 '00000371E07BBC306400000400000000000000000000000000003C60 C102000012244081D400001E06180800000C0C81D80433D787EA1282A803A4726470D204492522 8019881D2F6CD88A2E32D29D9384710C6CD81348D9A798C9809E88800040201011001100008040 202200000000000000'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 "trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triaz in-2-yl]-methyl-amino]-3-[(2-hydroxy-5-sulfo-phenyl)hydrazono]-4-oxo-naphthale ne-2-sulfonic acid;copper" }, { 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 "trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triaz in-2-yl]-methylamino]-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxo-2-nap hthalenesulfonic acid;copper" }, { 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 "trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3, 5-triazin-2-yl]-methylamino]-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-ox onaphthalene-2-sulfonic acid;copper" }, { 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 "trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triaz in-2-yl]-methylamino]-3-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-4-oxonaphth alene-2-sulfonic acid;copper" }, { 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 "trisodium;(3Z)-7-[[4-chloranyl-6-[(2-sulfophenyl)amino]-1, 3,5-triazin-2-yl]-methyl-amino]-4-oxidanylidene-3-[(2-oxidanyl-5-sulfo-phenyl) hydrazinylidene]naphthalene-2-sulfonic acid;copper" }, { 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 "trisodium;(3Z)-7-[[4-chloro-6-(2-sulfoanilino)-s-triazin-2 -yl]-methyl-amino]-3-[(2-hydroxy-5-sulfo-phenyl)hydrazono]-4-keto-naphthalene- 2-sulfonic acid;copper" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H20ClN7O11S3.Cu.3Na/c1-34(26-30-24(27)29-25(31 -26)28-17-4-2-3-5-20(17)47(40,41)42)14-6-8-16-13(10-14)11-21(48(43,44)45)22(23 (16)36)33-32-18-12-15(46(37,38)39)7-9-19(18)35;;;;/h2-12,32,35H,1H3,(H,37,38,3 9)(H,40,41,42)(H,43,44,45)(H,28,29,30,31);;;;/q;;3*+1/b33-22+;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YWTSSXUZXAYSFE-SUNHTEQPSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "868.906051" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H20ClCuN7Na3O11S3+3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "870.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1=CC2=C(C=C1)C(=O)C(=NNC3=C(C=CC(=C3)S(=O)(=O)O)O)C(=C 2)S(=O)(=O)O)C4=NC(=NC(=N4)NC5=CC=CC=C5S(=O)(=O)O)Cl.[Na+].[Na+].[Na+].[Cu]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1=CC2=C(C=C1)C(=O)/C(=N/NC3=C(C=CC(=C3)S(=O)(=O)O)O)/C (=C2)S(=O)(=O)O)C4=NC(=NC(=N4)NC5=CC=CC=C5S(=O)(=O)O)Cl.[Na+].[Na+].[Na+].[Cu]" }, { 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 { 304, 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 "868.906051" } }, count { heavy-atom 52, 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 5, tautomers 20 } } }