PC-Compounds ::= { { id { id cid 23670762 }, 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, o, o, o, o, 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, h }, charge { { aid 2, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 3, 4, 5, 11, 3, 22, 8, 12, 33, 18, 10, 11, 15, 12, 16, 13, 14, 14, 29, 30, 20, 31, 21, 32, 18, 19, 23, 22, 24, 25, 21, 34, 35, 26, 27, 36, 26, 37, 28, 38, 39, 28, 40, 41 }, order { single, double, double, single, ionic, double, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop -1, lbottom 7, right 18, rtop 22, rbottom 17, 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 { { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 5492, 10, -3 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 5135, 10, -3 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 54848, 10, -4 }, { 3732, 10, -3 }, { 54848, 10, -4 }, { 23291, 10, -4 }, { 69338, 10, -4 }, { 69338, 10, -4 } }, y { { -30173, 10, -4 }, { -45173, 10, -4 }, { -40173, 10, -4 }, { -30173, 10, -4 }, { -30173, 10, -4 }, { 24827, 10, -4 }, { 9827, 10, -4 }, { 14827, 10, -4 }, { -15173, 10, -4 }, { -5173, 10, -4 }, { -20173, 10, -4 }, { -173, 10, -4 }, { -15173, 10, -4 }, { -5173, 10, -4 }, { -2052, 10, -3 }, { 173, 10, -4 }, { 29827, 10, -4 }, { 24827, 10, -4 }, { 39827, 10, -4 }, { -15381, 10, -4 }, { -4965, 10, -4 }, { 29827, 10, -4 }, { 2448, 10, -3 }, { 44827, 10, -4 }, { 45173, 10, -4 }, { 39827, 10, -4 }, { 29618, 10, -4 }, { 40035, 10, -4 }, { -18273, 10, -4 }, { -2073, 10, -4 }, { -2672, 10, -3 }, { 6373, 10, -4 }, { 12927, 10, -4 }, { -18502, 10, -4 }, { -1844, 10, -4 }, { 1828, 10, -3 }, { 51027, 10, -4 }, { 51373, 10, -4 }, { 42927, 10, -4 }, { 26498, 10, -4 }, { 43156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 9, 10, 10, 11, 12, 13, 15, 16, 17, 17, 19, 20, 23, 25, 27 }, aid2 { 10, 11, 15, 12, 16, 13, 14, 14, 20, 21, 19, 23, 25, 21, 27, 28, 28 } } } } } }, 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 { 746, 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 6 }, { 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 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 C1000000000000C15400001E04180000000C0C81D80030C1C0620002A803A4724070D204402002 001888192064D80820B280959180200060980008C9871888808E800400C0001600000008018000 2C0000000000000000'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-[(2E)-2-(2-oxo-1-naphthylidene)hydrazino]naphthal ene-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-[(2E)-2-(2-oxo-1-naphthalenylidene)hydrazinyl]-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-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazi nyl]naphthalene-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-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]nap hthalene-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;4-[(2E)-2-(2-oxidanylidenenaphthalen-1-ylidene)hydr azinyl]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-[(N'E)-N '-(2-keto-1-naphthylidene)hydrazino]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/C20H14N2O4S.Na/c23-18-11-9-13-5-1-2-6-14(13)20(18 )22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17;/h1-12,21H,(H,24,25,26);/q; +1/p-1/b22-20+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YCRBPWIFISBYGJ-QPNALZDCSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.04937236" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H13N2NaO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.4" }, { 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(=O)C2=NNC3=CC=C(C4=CC=CC=C43)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=C\2C(=C1)C=CC(=O)/C2=N/NC3=CC=C(C4=CC=CC=C43)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 { 107, 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 "400.04937236" } }, count { heavy-atom 28, 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 2, tautomers -1 } } }