PC-Compounds ::= { { id { id cid 9562061 }, 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, na, na, na, na, 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 }, charge { { aid 5, value 1 }, { aid 6, value 1 }, { aid 7, value 1 }, { aid 8, value 1 }, { aid 11, value -1 }, { aid 12, value -1 }, { aid 17, value -1 }, { aid 18, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 9, 10, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 43, 43, 44, 44, 45, 46, 47, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 56, 57, 57, 58, 58, 59, 60, 61, 61, 61, 62, 62, 62 }, aid2 { 11, 13, 14, 33, 12, 15, 16, 34, 17, 19, 20, 45, 18, 21, 22, 46, 41, 42, 25, 51, 75, 26, 52, 76, 35, 36, 39, 77, 78, 40, 79, 80, 31, 39, 41, 32, 40, 42, 37, 43, 38, 44, 35, 37, 36, 38, 41, 42, 63, 64, 49, 50, 45, 65, 46, 66, 49, 50, 48, 55, 57, 56, 58, 67, 68, 53, 59, 54, 60, 55, 61, 56, 62, 69, 70, 59, 71, 60, 72, 73, 74, 81, 82, 83, 84, 85, 86 }, order { single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, double, double, single, single, single, single, single, single, double, double, 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, double, single, double, single, single, 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 25, ltop -1, lbottom 23, right 35, rtop 41, rbottom 33, parity opposite, type planar }, planar { left 26, ltop -1, lbottom 24, right 36, rtop 42, rbottom 34, 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 { { 50238, 10, -4 }, { 145501, 10, -4 }, { 28718, 10, -4 }, { 194462, 10, -4 }, { 145501, 10, -4 }, { 211783, 10, -4 }, { 2, 10, 0 }, { 32918, 10, -4 }, { 72558, 10, -4 }, { 159161, 10, -4 }, { 41578, 10, -4 }, { 140501, 10, -4 }, { 45238, 10, -4 }, { 58898, 10, -4 }, { 154161, 10, -4 }, { 136841, 10, -4 }, { 20038, 10, -4 }, { 203103, 10, -4 }, { 33685, 10, -4 }, { 23751, 10, -4 }, { 199496, 10, -4 }, { 189429, 10, -4 }, { 72558, 10, -4 }, { 13318, 10, -3 }, { 72558, 10, -4 }, { 141841, 10, -4 }, { 64116, 10, -4 }, { 176645, 10, -4 }, { 55238, 10, -4 }, { 167821, 10, -4 }, { 46578, 10, -4 }, { 167821, 10, -4 }, { 55238, 10, -4 }, { 150501, 10, -4 }, { 63898, 10, -4 }, { 150501, 10, -4 }, { 46578, 10, -4 }, { 159161, 10, -4 }, { 55399, 10, -4 }, { 176761, 10, -4 }, { 63898, 10, -4 }, { 159161, 10, -4 }, { 37478, 10, -4 }, { 176761, 10, -4 }, { 37398, 10, -4 }, { 185821, 10, -4 }, { 98539, 10, -4 }, { 1072, 10, -2 }, { 46418, 10, -4 }, { 185821, 10, -4 }, { 81219, 10, -4 }, { 12452, 10, -3 }, { 81219, 10, -4 }, { 11586, 10, -3 }, { 89879, 10, -4 }, { 1072, 10, -2 }, { 98539, 10, -4 }, { 11586, 10, -3 }, { 89879, 10, -4 }, { 12452, 10, -3 }, { 72558, 10, -4 }, { 11586, 10, -3 }, { 41208, 10, -4 }, { 159161, 10, -4 }, { 32145, 10, -4 }, { 176689, 10, -4 }, { 46442, 10, -4 }, { 191179, 10, -4 }, { 89879, 10, -4 }, { 10183, 10, -3 }, { 103909, 10, -4 }, { 11586, 10, -3 }, { 89879, 10, -4 }, { 129889, 10, -4 }, { 69458, 10, -4 }, { 13008, 10, -3 }, { 64188, 10, -4 }, { 69449, 10, -4 }, { 181978, 10, -4 }, { 17124, 10, -3 }, { 75658, 10, -4 }, { 67189, 10, -4 }, { 69458, 10, -4 }, { 12206, 10, -3 }, { 11586, 10, -3 }, { 10966, 10, -3 } }, y { { -6621, 10, -4 }, { 48379, 10, -4 }, { -50733, 10, -4 }, { 4496, 10, -3 }, { 65699, 10, -4 }, { 45027, 10, -4 }, { -65699, 10, -4 }, { -6621, 10, -4 }, { -35282, 10, -4 }, { 14718, 10, -4 }, { -11621, 10, -4 }, { 57039, 10, -4 }, { 2039, 10, -4 }, { -1621, 10, -4 }, { 53379, 10, -4 }, { 43379, 10, -4 }, { -55699, 10, -4 }, { 49993, 10, -4 }, { -59412, 10, -4 }, { -42053, 10, -4 }, { 36319, 10, -4 }, { 53601, 10, -4 }, { -5282, 10, -4 }, { 29718, 10, -4 }, { -15282, 10, -4 }, { 24718, 10, -4 }, { -50596, 10, -4 }, { 14372, 10, -4 }, { -35282, 10, -4 }, { 29718, 10, -4 }, { -30282, 10, -4 }, { 39718, 10, -4 }, { -15282, 10, -4 }, { 39718, 10, -4 }, { -20282, 10, -4 }, { 29718, 10, -4 }, { -20282, 10, -4 }, { 44718, 10, -4 }, { -45697, 10, -4 }, { 24372, 10, -4 }, { -30282, 10, -4 }, { 24718, 10, -4 }, { -3535, 10, -3 }, { 45065, 10, -4 }, { -45766, 10, -4 }, { 39926, 10, -4 }, { 9718, 10, -4 }, { 14718, 10, -4 }, { -50974, 10, -4 }, { 2951, 10, -3 }, { -282, 10, -4 }, { 24718, 10, -4 }, { 9718, 10, -4 }, { 29718, 10, -4 }, { 14718, 10, -4 }, { 24718, 10, -4 }, { -282, 10, -4 }, { 9718, 10, -4 }, { -5282, 10, -4 }, { 14718, 10, -4 }, { 14718, 10, -4 }, { 39718, 10, -4 }, { -17182, 10, -4 }, { 50918, 10, -4 }, { -32188, 10, -4 }, { 51265, 10, -4 }, { -57174, 10, -4 }, { 2639, 10, -3 }, { 20918, 10, -4 }, { 27818, 10, -4 }, { -3382, 10, -4 }, { 3518, 10, -4 }, { -11482, 10, -4 }, { 11618, 10, -4 }, { 88, 10, -4 }, { 35088, 10, -4 }, { -56796, 10, -4 }, { -47434, 10, -4 }, { 11211, 10, -4 }, { 11335, 10, -4 }, { 20088, 10, -4 }, { 17818, 10, -4 }, { 9349, 10, -4 }, { 39718, 10, -4 }, { 45918, 10, -4 }, { 39718, 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 { 29, 29, 30, 30, 31, 32, 39, 40, 43, 44, 45, 46, 47, 47, 48, 48, 51, 51, 52, 52, 53, 54, 57, 58 }, aid2 { 31, 39, 32, 40, 43, 44, 49, 50, 45, 46, 49, 50, 55, 57, 56, 58, 53, 59, 54, 60, 55, 56, 59, 60 } } } } } }, 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 { 203, 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 4 }, { 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 5 }, { 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 '00000371E07FBC307000000000000000000000000000000000003060 C1820000000000815400001E04180000000C0C81D80032C180620002A803A4724070D204402402 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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3 ,6-disulfonato-2-naphthylidene)hydrazino]-3-methyl-phenyl]-2-methyl-phenyl]hyd razono]-4-oxo-naphthalene-2,7-disulfonate" }, { 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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3 ,6-disulfonato-2-naphthalenylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl] hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate" }, { 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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8 -amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2 -methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate" }, { 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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3 ,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl] hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate" }, { 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 "tetrasodium;(3Z)-5-azanyl-3-[[4-[4-[(2Z)-2-(8-azanyl-1-oxi danylidene-3,6-disulfonato-naphthalen-2-ylidene)hydrazinyl]-3-methyl-phenyl]-2 -methyl-phenyl]hydrazinylidene]-4-oxidanylidene-naphthalene-2,7-disulfonate" }, { 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 "tetrasodium;(3Z)-5-amino-3-[[4-[4-[(N'Z)-N '-(8-amino-1-keto-3,6-disulfonato-2-naphthylidene)hydrazino]-3-methyl-phenyl]- 2-methyl-phenyl]hydrazono]-4-keto-naphthalene-2,7-disulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-2 7(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)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;; /h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);; ;;/q;4*+1/p-4/b39-31+,40-32+;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WMYVHJWZUUEZNE-ARWFNKCKSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "959.9824113" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H24N6Na4O14S4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "960.8" }, { 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-].[Na+].[Na+].[Na+].[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=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-].[Na+].[Na+].[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 "2021.10.14" }, value fval { 397, 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 "959.9824113" } }, count { heavy-atom 62, 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 5, tautomers 300 } } }