PC-Compounds ::= { { id { id cid 5362511 }, 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, 55 }, element { s, s, na, na, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 5, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 8, 9, 9, 10, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 36, 38, 38, 38, 39, 39, 39 }, aid2 { 5, 6, 7, 21, 11, 12, 13, 34, 28, 37, 38, 37, 17, 27, 28, 16, 20, 44, 26, 31, 19, 20, 24, 21, 25, 22, 23, 23, 40, 41, 29, 42, 30, 43, 28, 31, 32, 33, 30, 45, 46, 37, 35, 47, 36, 48, 35, 36, 49, 50, 39, 51, 52, 53, 54, 55 }, order { single, double, double, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop -1, lbottom 15, right 26, rtop 28, rbottom 31, parity any, 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, 55 }, conformers { { x { { 70634, 10, -4 }, { 90486, 10, -4 }, { 92296, 10, -4 }, { 61974, 10, -4 }, { 70634, 10, -4 }, { 60634, 10, -4 }, { 80634, 10, -4 }, { 79575, 10, -4 }, { 36942, 10, -4 }, { 42294, 10, -4 }, { 96364, 10, -4 }, { 82395, 10, -4 }, { 98576, 10, -4 }, { 66974, 10, -4 }, { 70634, 10, -4 }, { 61974, 10, -4 }, { 56974, 10, -4 }, { 79295, 10, -4 }, { 79295, 10, -4 }, { 70634, 10, -4 }, { 70634, 10, -4 }, { 61974, 10, -4 }, { 61974, 10, -4 }, { 88234, 10, -4 }, { 88234, 10, -4 }, { 61974, 10, -4 }, { 72852, 10, -4 }, { 70064, 10, -4 }, { 97295, 10, -4 }, { 97295, 10, -4 }, { 53884, 10, -4 }, { 68785, 10, -4 }, { 82797, 10, -4 }, { 84608, 10, -4 }, { 74662, 10, -4 }, { 88675, 10, -4 }, { 44374, 10, -4 }, { 27431, 10, -4 }, { 2, 10, 0 }, { 56605, 10, -4 }, { 56605, 10, -4 }, { 88162, 10, -4 }, { 88162, 10, -4 }, { 76004, 10, -4 }, { 102652, 10, -4 }, { 102652, 10, -4 }, { 62619, 10, -4 }, { 85319, 10, -4 }, { 72141, 10, -4 }, { 94841, 10, -4 }, { 22546, 10, -4 }, { 30342, 10, -4 }, { 24149, 10, -4 }, { 15392, 10, -4 }, { 15851, 10, -4 } }, y { { -52487, 10, -4 }, { 50262, 10, -4 }, { 67487, 10, -4 }, { -67487, 10, -4 }, { -62487, 10, -4 }, { -52487, 10, -4 }, { -52487, 10, -4 }, { 53, 10, -2 }, { 11992, 10, -4 }, { -4481, 10, -4 }, { 58352, 10, -4 }, { 5614, 10, -3 }, { 44384, 10, -4 }, { 17901, 10, -4 }, { -12487, 10, -4 }, { -7487, 10, -4 }, { 17901, 10, -4 }, { -27487, 10, -4 }, { -37487, 10, -4 }, { -22487, 10, -4 }, { -42487, 10, -4 }, { -27487, 10, -4 }, { -37487, 10, -4 }, { -22141, 10, -4 }, { -42834, 10, -4 }, { 2513, 10, -4 }, { 25991, 10, -4 }, { 839, 10, -3 }, { -27279, 10, -4 }, { -37696, 10, -4 }, { 839, 10, -3 }, { 35127, 10, -4 }, { 24946, 10, -4 }, { 42172, 10, -4 }, { 43217, 10, -4 }, { 33036, 10, -4 }, { 53, 10, -2 }, { 8901, 10, -4 }, { 15593, 10, -4 }, { -24387, 10, -4 }, { -40587, 10, -4 }, { -15941, 10, -4 }, { -49034, 10, -4 }, { -9387, 10, -4 }, { -24158, 10, -4 }, { -40816, 10, -4 }, { 35775, 10, -4 }, { 19282, 10, -4 }, { 48881, 10, -4 }, { 32388, 10, -4 }, { 5084, 10, -4 }, { 3427, 10, -4 }, { 202, 10, -2 }, { 19741, 10, -4 }, { 10985, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 18, 18, 18, 19, 19, 20, 21, 22, 24, 25, 27, 27, 29, 32, 33, 34, 34 }, aid2 { 26, 19, 20, 24, 21, 25, 22, 23, 23, 29, 30, 32, 33, 30, 35, 36, 35, 36 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 114, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BBC306000000000000000000000000001000000003060 C0000000000000C15400001E04180000000C08A1D80232C9C2620402A80325F25874D204402102 001A8819206488082032C09191862008649C00C8C8073780800E800400C0001600000008018000 2C0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl )pyrazol-4-ylidene]hydrazino]naphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl )-4-pyrazolylidene]hydrazinyl]-1-naphthalenesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl )pyrazol-4-ylidene]hydrazinyl]naphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "disodium;4-[2-[3-ethoxycarbonyl-5-oxo-1-(4-sulfonatophenyl )pyrazol-4-ylidene]hydrazinyl]naphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "disodium;4-[2-[3-ethoxycarbonyl-5-oxidanylidene-1-(4-sulfo natophenyl)pyrazol-4-ylidene]hydrazinyl]naphthalene-1-sulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "disodium;4-[N '-[3-carbethoxy-5-keto-1-(4-sulfonatophenyl)-2-pyrazolin-4-ylidene]hydrazino]n aphthalene-1-sulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25- 20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(1 6)17;;/h3-12,23H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MOTXFCOYZTWBBB-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "590.01540901" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16N4Na2O9S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "590.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=NN(C(=O)C1=NNC2=CC=C(C3=CC=CC=C32)S(=O)(=O)[O-] )C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=NN(C(=O)C1=NNC2=CC=C(C3=CC=CC=C32)S(=O)(=O)[O-] )C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 215, 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 "590.01540901" } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 3, tautomers -1 } } }