PC-Compounds ::= { { id { id cid 5904246 }, 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, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, element { s, s, s, s, o, o, o, o, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 7, 8, 9, 10, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 35, 36, 39, 39, 40, 40, 41, 42, 43, 44, 45, 45, 45, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 51, 52, 53, 53, 54, 54, 55, 56, 57, 57, 57, 58, 58, 58 }, aid2 { 7, 11, 12, 29, 8, 13, 14, 30, 9, 15, 16, 41, 10, 17, 18, 42, 37, 38, 83, 84, 85, 86, 21, 31, 22, 32, 47, 71, 48, 72, 35, 73, 74, 36, 75, 76, 27, 35, 37, 28, 36, 38, 33, 39, 34, 40, 31, 33, 32, 34, 37, 38, 59, 60, 43, 44, 41, 61, 42, 62, 43, 44, 63, 64, 46, 51, 53, 52, 54, 49, 55, 50, 56, 51, 57, 52, 58, 65, 66, 55, 67, 56, 68, 69, 70, 77, 78, 79, 80, 81, 82 }, order { single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop -1, lbottom 21, right 31, rtop 37, rbottom 29, parity opposite, type planar }, planar { left 20, ltop -1, lbottom 22, right 32, rtop 38, rbottom 30, parity opposite, 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, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, conformers { { x { { 50223, 10, -4 }, { 145486, 10, -4 }, { 28703, 10, -4 }, { 194448, 10, -4 }, { 72544, 10, -4 }, { 159146, 10, -4 }, { 41563, 10, -4 }, { 140486, 10, -4 }, { 20024, 10, -4 }, { 203089, 10, -4 }, { 45223, 10, -4 }, { 58884, 10, -4 }, { 154146, 10, -4 }, { 136826, 10, -4 }, { 3367, 10, -3 }, { 23737, 10, -4 }, { 199481, 10, -4 }, { 189414, 10, -4 }, { 72544, 10, -4 }, { 141826, 10, -4 }, { 72544, 10, -4 }, { 133166, 10, -4 }, { 64102, 10, -4 }, { 17663, 10, -3 }, { 55223, 10, -4 }, { 167807, 10, -4 }, { 46563, 10, -4 }, { 167807, 10, -4 }, { 55223, 10, -4 }, { 150486, 10, -4 }, { 63884, 10, -4 }, { 150486, 10, -4 }, { 46563, 10, -4 }, { 159146, 10, -4 }, { 55384, 10, -4 }, { 176746, 10, -4 }, { 63884, 10, -4 }, { 159146, 10, -4 }, { 37463, 10, -4 }, { 176746, 10, -4 }, { 37383, 10, -4 }, { 185807, 10, -4 }, { 46404, 10, -4 }, { 185807, 10, -4 }, { 98525, 10, -4 }, { 107185, 10, -4 }, { 81204, 10, -4 }, { 124505, 10, -4 }, { 81204, 10, -4 }, { 115845, 10, -4 }, { 89864, 10, -4 }, { 107185, 10, -4 }, { 98525, 10, -4 }, { 115845, 10, -4 }, { 89864, 10, -4 }, { 124505, 10, -4 }, { 72544, 10, -4 }, { 115845, 10, -4 }, { 41194, 10, -4 }, { 159146, 10, -4 }, { 3213, 10, -3 }, { 176674, 10, -4 }, { 46428, 10, -4 }, { 191164, 10, -4 }, { 89864, 10, -4 }, { 101816, 10, -4 }, { 103894, 10, -4 }, { 115845, 10, -4 }, { 89864, 10, -4 }, { 129875, 10, -4 }, { 69444, 10, -4 }, { 130066, 10, -4 }, { 64173, 10, -4 }, { 69435, 10, -4 }, { 181964, 10, -4 }, { 171226, 10, -4 }, { 75644, 10, -4 }, { 67174, 10, -4 }, { 69444, 10, -4 }, { 122045, 10, -4 }, { 115845, 10, -4 }, { 109645, 10, -4 }, { 36194, 10, -4 }, { 143586, 10, -4 }, { 2, 10, 0 }, { 20847, 10, -3 } }, y { { -6876, 10, -4 }, { 48124, 10, -4 }, { -50987, 10, -4 }, { 44705, 10, -4 }, { -35536, 10, -4 }, { 14464, 10, -4 }, { -11876, 10, -4 }, { 56784, 10, -4 }, { -55954, 10, -4 }, { 49739, 10, -4 }, { 1784, 10, -4 }, { -1876, 10, -4 }, { 53124, 10, -4 }, { 43125, 10, -4 }, { -59667, 10, -4 }, { -42308, 10, -4 }, { 36064, 10, -4 }, { 53346, 10, -4 }, { -15536, 10, -4 }, { 24464, 10, -4 }, { -5536, 10, -4 }, { 29464, 10, -4 }, { -50851, 10, -4 }, { 14118, 10, -4 }, { -35536, 10, -4 }, { 29464, 10, -4 }, { -30536, 10, -4 }, { 39464, 10, -4 }, { -15536, 10, -4 }, { 39464, 10, -4 }, { -20536, 10, -4 }, { 29464, 10, -4 }, { -20536, 10, -4 }, { 44464, 10, -4 }, { -45951, 10, -4 }, { 24117, 10, -4 }, { -30536, 10, -4 }, { 24464, 10, -4 }, { -35605, 10, -4 }, { 4481, 10, -3 }, { -46021, 10, -4 }, { 39672, 10, -4 }, { -51229, 10, -4 }, { 29256, 10, -4 }, { 9464, 10, -4 }, { 14464, 10, -4 }, { -536, 10, -4 }, { 24464, 10, -4 }, { 9464, 10, -4 }, { 29464, 10, -4 }, { 14464, 10, -4 }, { 24464, 10, -4 }, { -536, 10, -4 }, { 9464, 10, -4 }, { -5536, 10, -4 }, { 14464, 10, -4 }, { 14464, 10, -4 }, { 39464, 10, -4 }, { -17436, 10, -4 }, { 50664, 10, -4 }, { -32443, 10, -4 }, { 5101, 10, -3 }, { -57429, 10, -4 }, { 26135, 10, -4 }, { 20664, 10, -4 }, { 27564, 10, -4 }, { -3636, 10, -4 }, { 3264, 10, -4 }, { -11736, 10, -4 }, { 11364, 10, -4 }, { -167, 10, -4 }, { 34833, 10, -4 }, { -5705, 10, -3 }, { -47689, 10, -4 }, { 10956, 10, -4 }, { 1108, 10, -3 }, { 19833, 10, -4 }, { 17564, 10, -4 }, { 9094, 10, -4 }, { 39464, 10, -4 }, { 45664, 10, -4 }, { 39464, 10, -4 }, { -8776, 10, -4 }, { 62154, 10, -4 }, { -62154, 10, -4 }, { 46659, 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 { 25, 25, 26, 26, 27, 28, 35, 36, 39, 40, 41, 42, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 53, 54 }, aid2 { 27, 35, 28, 36, 39, 40, 43, 44, 41, 42, 43, 44, 51, 53, 52, 54, 49, 55, 50, 56, 51, 52, 55, 56 } } } } } }, 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 { 208, 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 "2021.10.14" }, value ival 20 }, { 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 8 }, { 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 9 }, { 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 '00000371E07FBC007000000000000000000000000000000000003060 C1820000000000815400001E04180800000C0C81D80032C180620082A803A4724070D204402402 001888192064D808203A80959180218460980008C9471888C08E980002C0201200003000058040 240000000000000000'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 "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfo-2 -naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hydrazono]-4-oxo-na phthalene-2,7-disulfonic acid" }, { 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 "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfo-2 -naphthalenylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene] -4-oxonaphthalene-2,7-disulfonic acid" }, { 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 "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo -3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hy drazinylidene]-4-oxonaphthalene-2,7-disulfonic acid" }, { 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 "(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfona phthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene] -4-oxonaphthalene-2,7-disulfonic acid" }, { 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 "(3Z)-5-azanyl-3-[[4-[4-[(2Z)-2-(8-azanyl-1-oxidanylidene-3 ,6-disulfo-naphthalen-2-ylidene)hydrazinyl]-3-methyl-phenyl]-2-methyl-phenyl]h ydrazinylidene]-4-oxidanylidene-naphthalene-2,7-disulfonic acid" }, { 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 "(3Z)-5-amino-3-[[4-[4-[(N'Z)-N '-(8-amino-1-keto-3,6-disulfo-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-me thyl-phenyl]hydrazono]-4-keto-naphthalene-2,7-disulfonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57 (49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)3 8-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,3 7-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-31+,4 0-32+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RUAZVLYSJWBVRB-UTKMUYHOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "872.05463428" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H28N6O14S4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "872.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C(=CC4=C(C3=O)C(=CC(=C4) S(=O)(=O)O)N)S(=O)(=O)O)C)NN=C5C(=CC6=C(C5=O)C(=CC(=C6)S(=O)(=O)O)N)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N/N=C\3/C(=O)C4=C(C=C3S(=O)(= O)O)C=C(C=C4N)S(=O)(=O)O)C)N/N=C\5/C(=O)C6=C(C=C5S(=O)(=O)O)C=C(C=C6N)S(=O)(=O )O" }, { 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 { 386, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "872.05463428" } }, count { heavy-atom 58, 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 1, tautomers -1 } } }