PC-Compounds ::= { { id { id cid 9570119 }, 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, 46, 47, 48, 49 }, element { s, s, s, na, na, na, o, o, o, 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 }, charge { { aid 4, value 1 }, { aid 5, value 1 }, { aid 6, value 1 }, { aid 8, value -1 }, { aid 11, value -1 }, { aid 14, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 7, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 8, 9, 10, 21, 11, 12, 13, 25, 14, 15, 16, 29, 31, 18, 28, 45, 22, 20, 21, 22, 26, 30, 27, 31, 24, 28, 35, 29, 36, 26, 27, 39, 40, 32, 34, 33, 41, 33, 34, 42, 43, 44, 37, 46, 38, 47, 38, 48, 49 }, order { single, double, double, single, single, double, double, single, single, double, double, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 18, ltop -1, lbottom 17, right 22, rtop 19, rbottom 31, 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, 46, 47, 48, 49 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 71604, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 62771, 10, -4 }, { 81282, 10, -4 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 71488, 10, -4 }, { 61605, 10, -4 }, { 81604, 10, -4 }, { 72067, 10, -4 }, { 63465, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 80553, 10, -4 }, { 80437, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71951, 10, -4 }, { 7172, 10, -3 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 63233, 10, -4 }, { 72641, 10, -4 }, { 63118, 10, -4 }, { 89553, 10, -4 }, { 89314, 10, -4 }, { 98554, 10, -4 }, { 98434, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 63509, 10, -4 }, { 579, 10, -2 }, { 77998, 10, -4 }, { 57713, 10, -4 }, { 77472, 10, -4 }, { 89553, 10, -4 }, { 89171, 10, -4 }, { 103947, 10, -4 }, { 103755, 10, -4 } }, y { { 7671, 10, -4 }, { 37671, 10, -4 }, { -37772, 10, -4 }, { -7329, 10, -4 }, { 52671, 10, -4 }, { -52671, 10, -4 }, { 1743, 10, -3 }, { -2329, 10, -4 }, { 7671, 10, -4 }, { 7671, 10, -4 }, { 42671, 10, -4 }, { 46331, 10, -4 }, { 29011, 10, -4 }, { -47771, 10, -4 }, { -37656, 10, -4 }, { -37888, 10, -4 }, { 2225, 10, -4 }, { 7325, 10, -4 }, { 22671, 10, -4 }, { 32671, 10, -4 }, { 17671, 10, -4 }, { 17324, 10, -4 }, { -12874, 10, -4 }, { -22873, 10, -4 }, { 32671, 10, -4 }, { 37671, 10, -4 }, { 22671, 10, -4 }, { -7774, 10, -4 }, { -27773, 10, -4 }, { 38018, 10, -4 }, { 22463, 10, -4 }, { -12674, 10, -4 }, { 32879, 10, -4 }, { -22673, 10, -4 }, { -7631, 10, -4 }, { -28323, 10, -4 }, { -12874, 10, -4 }, { -2329, 10, -3 }, { 43871, 10, -4 }, { 19571, 10, -4 }, { 44217, 10, -4 }, { -9512, 10, -4 }, { 36, 10, -1 }, { -25711, 10, -4 }, { 5263, 10, -4 }, { -1431, 10, -4 }, { -34521, 10, -4 }, { -9815, 10, -4 }, { -26472, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 20, 21, 23, 23, 23, 24, 24, 25, 25, 28, 29, 32, 35, 36, 37 }, aid2 { 20, 21, 26, 27, 24, 28, 35, 29, 36, 26, 27, 32, 34, 34, 37, 38, 38 } } } } } }, 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 { 119, 10, 1 } }, { 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 12 }, { 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 '00000371C07B3C306000000000000000000000000000000000003060 C1000000000000C15400001E04180000000C0C81D80030C1C0620002A803A4724070D204402002 001888192064D808203280959180200060980008C9871888808E900400C0401600002008018080 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 "trisodium;(8Z)-7-oxo-8-[(4-sulfonato-1-naphthyl)hydrazono] naphthalene-1,3-disulfonate" }, { 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 "trisodium;(8Z)-7-oxo-8-[(4-sulfonato-1-naphthalenyl)hydraz inylidene]naphthalene-1,3-disulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trisodium;(8Z)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl )hydrazinylidene]naphthalene-1,3-disulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trisodium;(8Z)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl)hydraz inylidene]naphthalene-1,3-disulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trisodium;(8Z)-7-oxidanylidene-8-[(4-sulfonatonaphthalen-1 -yl)hydrazinylidene]naphthalene-1,3-disulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trisodium;(8Z)-7-keto-8-[(4-sulfonato-1-naphthyl)hydrazono ]naphthalene-1,3-disulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26) 10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15; ;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-20+;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IVNZBWNBYXERPK-DZGBHZPSSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "603.92689092" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H11N2Na3O10S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "604.5" }, { 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(=O)C=CC4=C3C(=C C(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[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(=O)C=CC4=C3C (=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[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 { 238, 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 "603.92689092" } }, count { heavy-atom 38, 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 4, tautomers -1 } } }