PC-Compounds ::= { { id { id cid 44135688 }, 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 }, element { s, s, na, na, o, o, o, o, o, o, o, n, n, 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 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 5, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 6, 7, 8, 16, 9, 10, 11, 19, 24, 13, 14, 35, 21, 16, 17, 18, 19, 26, 22, 23, 28, 24, 27, 25, 22, 23, 29, 24, 25, 32, 33, 34, 30, 36, 31, 37, 38, 39, 40, 41, 42, 43, 31, 44, 45 }, order { single, double, double, single, single, double, double, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop -1, lbottom 12, right 21, rtop 24, rbottom 25, 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, 45 }, conformers { { x { { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 80622, 10, -4 }, { 70622, 10, -4 }, { 90622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 98222, 10, -4 }, { 98222, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 66592, 10, -4 }, { 54641, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 112639, 10, -4 }, { 112639, 10, -4 } }, y { { 0, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -0, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { -0, 10, 0 }, { -5347, 10, -4 }, { 15347, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { -208, 10, -4 }, { 10208, 10, -4 }, { 119, 10, -2 }, { 362, 10, -2 }, { -31, 10, -2 }, { 38, 10, -2 }, { -11546, 10, -4 }, { 21546, 10, -4 }, { 24631, 10, -4 }, { 331, 10, -2 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 331, 10, -2 }, { 24631, 10, -4 }, { -3329, 10, -4 }, { 13329, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 26, 27, 30 }, aid2 { 21, 16, 17, 18, 26, 22, 23, 27, 22, 23, 30, 31, 31 } } } } } }, 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 { 902, 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 1 }, { 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 80000000000000814000001E04180000000C0C81D80032C180620002A803A4724070D204402400 0018881D3044D808203280959180210060880008C9871888C08E88000280001201001000050000 240200000000000000'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;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-4- oxo-naphthalene-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 "disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinyliden e]-4-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 "disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinyliden e]-4-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 "disodium;3-[(2,4-dimethyl-6-sulfonatophenyl)hydrazinyliden e]-4-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 "disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazinylide ne]-4-oxidanylidene-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 "disodium;3-[(2,4-dimethyl-6-sulfonato-phenyl)hydrazono]-4- keto-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/C18H16N2O7S2.2Na/c1-10-7-11(2)17(16(8-10)29(25,26 )27)20-19-14-9-15(28(22,23)24)12-5-3-4-6-13(12)18(14)21;;/h3-9,20H,1-2H3,(H,22 ,23,24)(H,25,26,27);;/q;2*+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DMAUVYGQRYAMBL-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.00378170" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H14N2Na2O7S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C(=C1)S(=O)(=O)[O-])NN=C2C=C(C3=CC=CC=C3C2=O)S(= O)(=O)[O-])C.[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C(=C1)S(=O)(=O)[O-])NN=C2C=C(C3=CC=CC=C3C2=O)S(= O)(=O)[O-])C.[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 { 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 "480.00378170" } }, count { heavy-atom 31, 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 3, tautomers -1 } } }