PC-Compounds ::= { { id { id cid 9570136 }, 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 }, element { s, s, na, na, o, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 6, value -1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 5, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 6, 7, 8, 17, 9, 10, 11, 23, 20, 18, 34, 35, 14, 22, 25, 36, 16, 18, 20, 19, 21, 19, 22, 24, 31, 22, 23, 32, 24, 33, 26, 27, 28, 37, 29, 38, 30, 39, 30, 40, 41 }, order { single, double, double, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 13, ltop -1, lbottom 14, right 22, rtop 17, rbottom 20, 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 }, conformers { { x { { 45981, 10, -4 }, { 98602, 10, -4 }, { 3732, 10, -3 }, { 115923, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 107243, 10, -4 }, { 103636, 10, -4 }, { 93569, 10, -4 }, { 80785, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 86118, 10, -4 }, { 7538, 10, -3 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 175, 10, -2 }, { 17742, 10, -4 }, { 325, 10, -2 }, { 17808, 10, -4 }, { -125, 10, -2 }, { 225, 10, -2 }, { 2616, 10, -3 }, { 884, 10, -3 }, { 22775, 10, -4 }, { 9101, 10, -4 }, { 26382, 10, -4 }, { -12846, 10, -4 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -2847, 10, -4 }, { 175, 10, -2 }, { -25, 10, -2 }, { 17847, 10, -4 }, { 25, 10, -2 }, { 12708, 10, -4 }, { 2292, 10, -4 }, { -175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { 237, 10, -2 }, { 24046, 10, -4 }, { -829, 10, -4 }, { -16008, 10, -4 }, { -15884, 10, -4 }, { -156, 10, -2 }, { -63, 10, -2 }, { -306, 10, -2 }, { -144, 10, -2 }, { -387, 10, -2 }, { -306, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 18, 21, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 16, 18, 21, 24, 23, 24, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 867, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07B38306000000000000000000000000000000000003060 80000000000000814000001E04180000000C0C81D80030C180620002A803A4724070D204402402 001888192064D808203A80959180218460980008C9471888808E900000C0201200002000018040 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(3E)-5-amino-4-oxo-3-(phenylhydrazono)naphthalene -2,7-disulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(3E)-5-amino-4-oxo-3-(phenylhydrazinylidene)napht halene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(3E)-5-amino-4-oxo-3-(phenylhydrazinyliden e)naphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(3E)-5-amino-4-oxo-3-(phenylhydrazinylidene)napht halene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(3E)-5-azanyl-4-oxidanylidene-3-(phenylhydrazinyl idene)naphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(3E)-5-amino-4-keto-3-(phenylhydrazono)naphthalen e-2,7-disulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H13N3O7S2.2Na/c17-12-8-11(27(21,22)23)6-9-7-13 (28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;;/h1-8,18H,17H2,(H,21,22,2 3)(H,24,25,26);;/q;2*+1/p-2/b19-15-;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HZYOIDDAGQUYLF-AXHWYJOWSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.98338061" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H11N3Na2O7S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)NN=C2C(=CC3=C(C2=O)C(=CC(=C3)S(=O)(=O)[O-])N) S(=O)(=O)[O-].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)N/N=C\2/C(=CC3=C(C2=O)C(=CC(=C3)S(=O)(=O)[O-] )N)S(=O)(=O)[O-].[Na+].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 199, 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 "466.98338061" } }, count { heavy-atom 30, 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 -1 } } }