PC-Compounds ::= { { id { id cid 6321394 }, 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, c, c, 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, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33 }, aid2 { 6, 7, 8, 18, 9, 10, 11, 20, 23, 13, 16, 39, 21, 15, 16, 26, 18, 27, 22, 19, 20, 28, 24, 23, 29, 25, 23, 25, 24, 34, 35, 36, 30, 37, 31, 38, 32, 40, 33, 41, 31, 42, 43, 33, 44, 45 }, order { single, double, double, single, single, double, double, single, double, single, single, single, double, single, single, double, single, double, double, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 13, ltop -1, lbottom 12, right 21, rtop 23, rbottom 25, 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, 42, 43, 44, 45 }, conformers { { x { { 2866, 10, -3 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 89282, 10, -4 }, { 79282, 10, -4 }, { 99282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 46141, 10, -4 }, { 2822, 10, -3 }, { 106882, 10, -4 }, { 106882, 10, -4 }, { 37161, 10, -4 }, { 2814, 10, -3 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 75252, 10, -4 }, { 51546, 10, -4 }, { 22887, 10, -4 }, { 63301, 10, -4 }, { 10681, 10, -3 }, { 10681, 10, -3 }, { 37185, 10, -4 }, { 22759, 10, -4 }, { 1213, 10, -2 }, { 1213, 10, -2 } }, y { { 225, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { -375, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 3116, 10, -3 }, { 1384, 10, -3 }, { -325, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -7915, 10, -4 }, { 2432, 10, -4 }, { -12847, 10, -4 }, { 7847, 10, -4 }, { -13193, 10, -4 }, { -7984, 10, -4 }, { -7708, 10, -4 }, { 2708, 10, -4 }, { 206, 10, -2 }, { 287, 10, -2 }, { -106, 10, -2 }, { -10953, 10, -4 }, { 5593, 10, -4 }, { -37, 10, -2 }, { -19046, 10, -4 }, { 14046, 10, -4 }, { -19393, 10, -4 }, { -11064, 10, -4 }, { -10829, 10, -4 }, { 5829, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 22, 26, 27, 28, 29, 30, 32 }, aid2 { 15, 16, 26, 18, 27, 22, 19, 28, 24, 29, 24, 30, 31, 32, 33, 31, 33 } } } } } }, 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 { 965, 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 C1000000000000C15400001E04180000000C0C81D80030C1C0620002A803A4724070D204402402 001888193064D808203280959180210060980008C9871888808E800400C0001600000008018000 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 "disodium;(3E)-4-oxo-3-[(4-sulfonato-1-naphthyl)hydrazono]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 "disodium;(3E)-4-oxo-3-[(4-sulfonato-1-naphthalenyl)hydrazi nylidene]-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;(3E)-4-oxo-3-[(4-sulfonatonaphthalen-1-yl) hydrazinylidene]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 "disodium;(3E)-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazi nylidene]naphthalene-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;(3E)-4-oxidanylidene-3-[(4-sulfonatonaphthalen-1- 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 "disodium;(3E)-4-keto-3-[(4-sulfonato-1-naphthyl)hydrazono] 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/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27 ,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,21H,( H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-17+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OJNIRNOPCQQNRY-JZFXEGLSSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "501.98813164" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H12N2Na2O7S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "502.4" }, { 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=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3 =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 "C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C/3\C=C(C4=CC=CC=C 4C3=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 { 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 "501.98813164" } }, count { heavy-atom 33, 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 } } }