PC-Compounds ::= { { id { id cid 6808871 }, 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 }, element { s, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 3, value -1 }, { aid 8, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 4, 5, 5, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 3, 6, 7, 15, 3, 20, 26, 44, 12, 12, 11, 16, 24, 37, 21, 14, 15, 17, 16, 19, 18, 20, 21, 33, 20, 34, 23, 35, 23, 25, 26, 29, 36, 26, 27, 28, 30, 28, 38, 39, 31, 40, 32, 41, 32, 42, 43 }, order { single, double, double, single, ionic, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 10, ltop -1, lbottom 11, right 16, rtop 14, rbottom 20, parity any, 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 }, conformers { { x { { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 4135, 10, -3 }, { 6135, 10, -3 }, { 95331, 10, -4 }, { 86613, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 86651, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6895, 10, -3 }, { 4269, 10, -3 }, { 6895, 10, -3 }, { 4269, 10, -3 }, { 7801, 10, -3 }, { 3403, 10, -3 }, { 7801, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 2493, 10, -3 }, { 4285, 10, -3 }, { 24849, 10, -4 }, { 3387, 10, -3 }, { 68878, 10, -4 }, { 3732, 10, -3 }, { 68878, 10, -4 }, { 83368, 10, -4 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 19596, 10, -4 }, { 48255, 10, -4 }, { 19468, 10, -4 }, { 33894, 10, -4 }, { 2, 10, 0 } }, y { { -37846, 10, -4 }, { -52846, 10, -4 }, { -47846, 10, -4 }, { -7846, 10, -4 }, { 17154, 10, -4 }, { -37846, 10, -4 }, { -37846, 10, -4 }, { -23121, 10, -4 }, { -38088, 10, -4 }, { 2154, 10, -4 }, { 7154, 10, -4 }, { -28088, 10, -4 }, { -22846, 10, -4 }, { -12846, 10, -4 }, { -27846, 10, -4 }, { -7846, 10, -4 }, { -28193, 10, -4 }, { -22846, 10, -4 }, { -75, 10, -2 }, { -12846, 10, -4 }, { -23054, 10, -4 }, { 32154, 10, -4 }, { -12638, 10, -4 }, { 17154, 10, -4 }, { 37154, 10, -4 }, { 22154, 10, -4 }, { 22154, 10, -4 }, { 32154, 10, -4 }, { 37222, 10, -4 }, { 47569, 10, -4 }, { 47638, 10, -4 }, { 52846, 10, -4 }, { -34392, 10, -4 }, { -25946, 10, -4 }, { -13, 10, -2 }, { -9517, 10, -4 }, { 4054, 10, -4 }, { 19054, 10, -4 }, { 35254, 10, -4 }, { 3406, 10, -3 }, { 50606, 10, -4 }, { 50717, 10, -4 }, { 59046, 10, -4 }, { 20254, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 13, 13, 14, 17, 19, 21, 22, 22, 22, 24, 24, 25, 25, 27, 29, 30, 31 }, aid2 { 16, 14, 17, 19, 21, 23, 23, 25, 26, 29, 26, 27, 28, 30, 28, 31, 32, 32 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 911, 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 9 }, { 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 3 }, { 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 '00000371C07B38204000000000000000000000000000000000003060 C1000000000000C15400001E041C0800000C0C81D80030C6C0724202A903A4724370D204002022 00388801256CDA0A26B292959380700064D81108D90798C8B08E88000140001810001000028000 302000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[(1-hydroxy-2-naphthyl)hydrazono]-7-nitro-3-oxo-n aphthalene-1-sulfonate" }, { 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 "sodium;4-[(1-hydroxy-2-naphthalenyl)hydrazinylidene]-7-nit ro-3-oxo-1-naphthalenesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[(1-hydroxynaphthalen-2-yl)hydrazinylidene]-7-nit ro-3-oxonaphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[(1-hydroxynaphthalen-2-yl)hydrazinylidene]-7-nit ro-3-oxonaphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;7-nitro-3-oxidanylidene-4-[(1-oxidanylnaphthalen-2- yl)hydrazinylidene]naphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[(1-hydroxy-2-naphthyl)hydrazono]-3-keto-7-nitro- naphthalene-1-sulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H13N3O7S.Na/c24-17-10-18(31(28,29)30)15-9-12(2 3(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25;/h1-10,21,25H,( H,28,29,30);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JHUJLRKQZAPSDP-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.02936519" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H12N3NaO7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=CC(=C2O)NN=C3C4=C(C=C(C=C4)[N+](=O)[O-])C( =CC3=O)S(=O)(=O)[O-].[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=C2C(=C1)C=CC(=C2O)NN=C3C4=C(C=C(C=C4)[N+](=O)[O-])C( =CC3=O)S(=O)(=O)[O-].[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 { 173, 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 "461.02936519" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 2, tautomers -1 } } }