PC-Compounds ::= { { id { id cid 6093240 }, 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, na, na, 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 }, charge { { aid 2, value 1 }, { aid 3, value 1 }, { aid 5, value -1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 5, 6, 7, 16, 20, 29, 29, 11, 15, 34, 14, 13, 14, 23, 19, 24, 20, 16, 22, 18, 18, 25, 28, 30, 21, 31, 21, 29, 25, 32, 26, 33, 27, 36, 35, 27, 37, 38, 39, 40, 41 }, order { single, double, double, single, double, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 10, right 14, rtop 20, rbottom 12, 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 }, conformers { { x { { 71962, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 40611, 10, -4 }, { 63509, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 } }, y { { -15, 10, -1 }, { -15, 10, -1 }, { 45, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { -2366, 10, -3 }, { -634, 10, -3 }, { 4, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -3, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { 9653, 10, -4 }, { 30347, 10, -4 }, { -3, 10, 0 }, { 14792, 10, -4 }, { 25208, 10, -4 }, { -45, 10, -1 }, { 3, 10, 0 }, { -331, 10, -2 }, { 362, 10, -2 }, { -169, 10, -2 }, { 3454, 10, -4 }, { -19, 10, -2 }, { -331, 10, -2 }, { 36546, 10, -4 }, { 11671, 10, -4 }, { 28329, 10, -4 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 15, 15, 16, 17, 17, 22, 23, 24, 26 }, aid2 { 13, 23, 24, 16, 22, 18, 18, 25, 25, 26, 27, 27 } } } } } }, 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 { 763, 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 8 }, { 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 '00000371C07B38304000000000000000000000000000000000003060 80000000000000814000001E04180000000C0C81D80032C980620002A803A4F24870D204402002 0018881D2064D80824B688959180300064B80008C98798C8F08E88000080001001001000010000 200200000000000000'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;(4E)-4-[(4-methyl-2-sulfonato-phenyl)hydrazono]-3 -oxo-naphthalene-2-carboxylate" }, { 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;(4E)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylide ne]-3-oxo-2-naphthalenecarboxylate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(4E)-4-[(4-methyl-2-sulfonatophenyl)hydraz inylidene]-3-oxonaphthalene-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(4E)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylide ne]-3-oxonaphthalene-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(4E)-4-[(4-methyl-2-sulfonato-phenyl)hydrazinylid ene]-3-oxidanylidene-naphthalene-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(4E)-3-keto-4-[(4-methyl-2-sulfonato-phenyl)hydra zono]-2-naphthoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H14N2O6S.2Na/c1-10-6-7-14(15(8-10)27(24,25)26) 19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;;/h2-9,19H,1H3,(H,22,23)(H,24 ,25,26);;/q;2*+1/p-2/b20-16+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CTBASIXHDUUSCV-SDXCCTRSSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.02114584" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H12N2Na2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.3" }, { 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)NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)[O-])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 "CC1=CC(=C(C=C1)N/N=C/2\C3=CC=CC=C3C=C(C2=O)C(=O)[O-])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 { 147, 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 "430.02114584" } }, count { heavy-atom 29, 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 } } }