PC-Compound ::= { id { id cid 5359556 }, 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 }, element { s, s, na, na, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 6, value -1 }, { aid 9, value -1 }, { aid 12, value -1 }, { aid 19, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 5, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 39, 39, 40, 40, 41 }, aid2 { 6, 7, 8, 23, 9, 10, 11, 26, 28, 19, 19, 22, 44, 45, 17, 29, 18, 27, 30, 46, 31, 38, 21, 22, 28, 24, 25, 27, 24, 27, 42, 26, 43, 29, 29, 32, 33, 34, 35, 39, 47, 40, 48, 36, 49, 37, 50, 38, 51, 38, 52, 41, 53, 41, 54, 55 }, order { single, double, double, single, single, double, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 15, ltop -1, lbottom 17, right 29, rtop 26, rbottom 28, 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 }, conformers { { x { { 63301, 10, -4 }, { 115923, 10, -4 }, { 54641, 10, -4 }, { 124525, 10, -4 }, { 98106, 10, -4 }, { 54641, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 124564, 10, -4 }, { 11089, 10, -3 }, { 120956, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 115923, 10, -4 }, { 63301, 10, -4 }, { 115884, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 71962, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 124525, 10, -4 }, { 54641, 10, -4 }, { 124487, 10, -4 }, { 133205, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 133128, 10, -4 }, { 141846, 10, -4 }, { 141807, 10, -4 }, { 80622, 10, -4 }, { 9815, 10, -3 }, { 75252, 10, -4 }, { 85991, 10, -4 }, { 110503, 10, -4 }, { 119106, 10, -4 }, { 133229, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 133104, 10, -4 }, { 147227, 10, -4 }, { 147165, 10, -4 } }, y { { 22363, 10, -4 }, { 22604, 10, -4 }, { 37363, 10, -4 }, { 37637, 10, -4 }, { -7983, 10, -4 }, { 27363, 10, -4 }, { 31023, 10, -4 }, { 13702, 10, -4 }, { 27638, 10, -4 }, { 31245, 10, -4 }, { 13963, 10, -4 }, { -37637, 10, -4 }, { -22637, 10, -4 }, { -7637, 10, -4 }, { 2121, 10, -4 }, { 2363, 10, -4 }, { -7879, 10, -4 }, { -7637, 10, -4 }, { -27637, 10, -4 }, { 7363, 10, -4 }, { 17363, 10, -4 }, { 2363, 10, -4 }, { 17363, 10, -4 }, { 22363, 10, -4 }, { 22709, 10, -4 }, { 17571, 10, -4 }, { 7363, 10, -4 }, { 2016, 10, -4 }, { 7154, 10, -4 }, { -12912, 10, -4 }, { -12637, 10, -4 }, { -22912, 10, -4 }, { -7946, 10, -4 }, { -7637, 10, -4 }, { -22637, 10, -4 }, { -12637, 10, -4 }, { -27637, 10, -4 }, { -22637, 10, -4 }, { -27945, 10, -4 }, { -12979, 10, -4 }, { -22979, 10, -4 }, { 28563, 10, -4 }, { 28909, 10, -4 }, { -10737, 10, -4 }, { -10737, 10, -4 }, { -10958, 10, -4 }, { -25991, 10, -4 }, { -1746, 10, -4 }, { -1437, 10, -4 }, { -25737, 10, -4 }, { -9537, 10, -4 }, { -33837, 10, -4 }, { -34145, 10, -4 }, { -99, 10, -2 }, { -261, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 21, 22, 23, 23, 30, 30, 31, 31, 32, 33, 34, 35, 36, 37, 39, 40 }, aid2 { 21, 22, 24, 27, 24, 27, 32, 33, 34, 35, 39, 40, 36, 37, 38, 38, 41, 41 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 123, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C07BBC306000000000000000000000000000000000003060C1 000000000000815000001E041C0000000C0C81D80030C180724002AB03A4724370D20440240200 38881D2074DA08603A80959180218460980008C9471C88808E980080C020120120300101804024 0240000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(6E)-4-amino-3-(4-nitrophenyl)azo-5-oxo-6-(phenylhy drazono)naphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(6E)-4-amino-3-(4-nitrophenyl)azo-5-oxo-6-(phenylhy drazinylidene)naphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(6E)-4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxo-6-(p henylhydrazinylidene)naphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(6E)-4-azanyl-3-[(4-nitrophenyl)diazenyl]-5-oxidany lidene-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "disodium;(6E)-4-amino-5-keto-3-(4-nitrophenyl)azo-6-(phenylh ydrazono)naphthalene-2,7-disulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21( 22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14) 28(30)31;;/h1-11,24H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b26-25?,27-21- ;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HKBVRFLHNUEVRO-AXSRUCDFSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 616005907, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H14N6Na2O9S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 616490899, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C=C1)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)[ N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C=C1)N/N=C\2/C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C 4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 269, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 616005907, 10, -6 } } }, count { heavy-atom 41, 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 3, tautomers 29 } }