PC-Compounds ::= { { id { id cid 6324655 }, 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, 50, 51, 52, 53, 54 }, element { s, s, p, na, na, na, na, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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 }, charge { { aid 4, value 1 }, { aid 5, value 1 }, { aid 6, value 1 }, { aid 7, value 1 }, { aid 8, value -1 }, { aid 11, value -1 }, { aid 15, value -1 }, { aid 19, value -1 }, { aid 20, value -1 }, { aid 23, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 14, 15, 16, 17, 18, 22, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 32, 33, 34, 34, 36, 36, 36, 38, 38, 39, 39, 40, 40, 42, 42, 42, 43 }, aid2 { 8, 9, 10, 28, 11, 12, 13, 29, 14, 19, 20, 21, 39, 23, 23, 41, 43, 24, 31, 48, 35, 37, 37, 40, 27, 29, 30, 28, 32, 33, 34, 31, 44, 33, 35, 45, 46, 35, 47, 37, 38, 39, 41, 43, 49, 50, 41, 42, 51, 52, 53, 54 }, order { single, double, double, single, single, double, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, double, single, double, double, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 24, ltop -1, lbottom 22, right 37, rtop 25, rbottom 36, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 80622, 10, -4 }, { 98106, 10, -4 }, { 63301, 10, -4 }, { 106592, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 70622, 10, -4 }, { 90622, 10, -4 }, { 9799, 10, -3 }, { 108105, 10, -4 }, { 88107, 10, -4 }, { 54641, 10, -4 }, { 124602, 10, -4 }, { 115884, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 63301, 10, -4 }, { 115923, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 98222, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 98222, 10, -4 }, { 71962, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 9815, 10, -3 }, { 66592, 10, -4 }, { 112639, 10, -4 }, { 63301, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4269, 10, -3 } }, y { { 3116, 10, -3 }, { -9186, 10, -4 }, { -2884, 10, -3 }, { -24285, 10, -4 }, { 4616, 10, -3 }, { -4384, 10, -3 }, { -4616, 10, -3 }, { 4116, 10, -3 }, { 3116, 10, -3 }, { 3116, 10, -3 }, { -19185, 10, -4 }, { -9301, 10, -4 }, { -907, 10, -3 }, { -2384, 10, -3 }, { 16435, 10, -4 }, { 31402, 10, -4 }, { -1384, 10, -3 }, { -2884, 10, -3 }, { -3384, 10, -3 }, { -375, 10, -2 }, { -2018, 10, -3 }, { 116, 10, -3 }, { 21402, 10, -4 }, { 616, 10, -3 }, { 616, 10, -3 }, { 616, 10, -3 }, { 1616, 10, -3 }, { 2116, 10, -3 }, { 814, 10, -4 }, { 116, 10, -3 }, { 616, 10, -3 }, { 21507, 10, -4 }, { 1616, 10, -3 }, { 5952, 10, -4 }, { 16368, 10, -4 }, { -884, 10, -3 }, { 116, 10, -3 }, { -1384, 10, -3 }, { -1384, 10, -3 }, { 116, 10, -3 }, { -884, 10, -3 }, { 616, 10, -3 }, { -2384, 10, -3 }, { -504, 10, -3 }, { 27706, 10, -4 }, { 1926, 10, -3 }, { 2831, 10, -4 }, { -504, 10, -3 }, { -14916, 10, -4 }, { -8014, 10, -4 }, { 1153, 10, -3 }, { 926, 10, -3 }, { 791, 10, -4 }, { -2694, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 26, 26, 26, 27, 27, 28, 29, 30, 31, 32, 34 }, aid2 { 27, 29, 30, 28, 32, 33, 34, 31, 33, 35, 35 } } } } } }, 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 { 136, 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 16 }, { 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 5 }, { 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 '00000371C07BBC326000000000000000000000000000000000003060 80000000000000C15000001E041C0020000C0CA1D80233C1C2724112A943AE72E7F0D204402002 003088193064DA08243288919180300462980008C9071880800E880000C0201400001000018040 280000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphon atooxymethyl)-2-pyridylidene]hydrazino]-7-nitro-naphthalene-1,5-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 "tetrasodium;3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphon atooxymethyl)-2-pyridinylidene]hydrazinyl]-7-nitronaphthalene-1,5-disulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(p hosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]-7-nitronaphthalene-1,5-disul fonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;3-[(2E)-2-[4-formyl-6-methyl-5-oxo-3-(phosphon atooxymethyl)pyridin-2-ylidene]hydrazinyl]-7-nitronaphthalene-1,5-disulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;3-[(2E)-2-[4-methanoyl-6-methyl-5-oxidanyliden e-3-(phosphonatooxymethyl)pyridin-2-ylidene]hydrazinyl]-7-nitro-naphthalene-1, 5-disulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tetrasodium;3-[(N'E)-N '-[4-formyl-5-keto-6-methyl-3-(phosphatomethyl)-2-pyridylidene]hydrazino]-7-ni tro-naphthalene-1,5-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/C18H15N4O14PS2.4Na/c1-8-17(24)13(6-23)14(7-36-37( 27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(3 3,34)35;;;;/h2-6,20H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35);;;;/q;4*+1/ p-4/b21-18+;;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TXFLDKHOZFWVAC-VTRVKCHPSA-J" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "693.90415751" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H11N4Na4O14PS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "694.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC(=NNC2=CC3=C(C=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C(=C 2)S(=O)(=O)[O-])C(=C(C1=O)C=O)COP(=O)([O-])[O-].[Na+].[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 "CC1=N/C(=N/NC2=CC3=C(C=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C( =C2)S(=O)(=O)[O-])/C(=C(C1=O)C=O)COP(=O)([O-])[O-].[Na+].[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 { 32, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "693.90415751" } }, count { heavy-atom 43, 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 5, tautomers -1 } } }