PC-Compound ::= { id { id cid 5490293 }, 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, 56, 57, 58, 59, 60, 61 }, element { k, k, s, s, 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, 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 1, value 1 }, { aid 2, value 1 }, { aid 8, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 7, 8, 9, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 34, 35, 35, 36, 36, 37, 37, 38, 39, 41, 41, 42, 42, 43, 43, 44 }, aid2 { 10, 11, 12, 28, 7, 13, 14, 35, 23, 33, 60, 40, 40, 45, 61, 45, 18, 21, 23, 24, 46, 20, 27, 33, 34, 25, 26, 23, 24, 30, 40, 31, 47, 32, 48, 36, 37, 31, 32, 33, 34, 41, 42, 49, 50, 51, 45, 38, 39, 38, 52, 39, 53, 54, 55, 43, 56, 44, 57, 44, 58, 59 }, order { single, double, double, single, single, double, double, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 29, ltop 33, lbottom 34, right 41, rtop 43, rbottom 56, parity same, type planar }, planar { left 30, ltop 22, lbottom 49, right 42, rtop 57, rbottom 44, parity opposite, type planar }, planar { left 43, ltop 41, lbottom 58, right 44, rtop 59, rbottom 42, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 36996, 10, -4 }, { 55036, 10, -4 }, { 63697, 10, -4 }, { 2866, 10, -3 }, { 81297, 10, -4 }, { 56915, 10, -4 }, { 2, 10, 0 }, { 42874, 10, -4 }, { 56886, 10, -4 }, { 63697, 10, -4 }, { 53697, 10, -4 }, { 73697, 10, -4 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 93141, 10, -4 }, { 94951, 10, -4 }, { 63697, 10, -4 }, { 55606, 10, -4 }, { 63301, 10, -4 }, { 72437, 10, -4 }, { 63697, 10, -4 }, { 68697, 10, -4 }, { 71787, 10, -4 }, { 58697, 10, -4 }, { 55036, 10, -4 }, { 72357, 10, -4 }, { 54641, 10, -4 }, { 63697, 10, -4 }, { 74128, 10, -4 }, { 74574, 10, -4 }, { 55036, 10, -4 }, { 72357, 10, -4 }, { 64347, 10, -4 }, { 79128, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 52819, 10, -4 }, { 78195, 10, -4 }, { 70507, 10, -4 }, { 72318, 10, -4 }, { 76385, 10, -4 }, { 89073, 10, -4 }, { 4971, 10, -3 }, { 49667, 10, -4 }, { 77726, 10, -4 }, { 8074, 10, -3 }, { 49667, 10, -4 }, { 77726, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 84361, 10, -4 }, { 64341, 10, -4 }, { 66152, 10, -4 }, { 82551, 10, -4 }, { 2, 10, 0 }, { 99307, 10, -4 } }, y { { 2879, 10, -4 }, { -82645, 10, -4 }, { -67645, 10, -4 }, { 71445, 10, -4 }, { -24857, 10, -4 }, { 34808, 10, -4 }, { 76445, 10, -4 }, { -5212, 10, -4 }, { 4969, 10, -4 }, { -77645, 10, -4 }, { -67645, 10, -4 }, { -67645, 10, -4 }, { 80105, 10, -4 }, { 62785, 10, -4 }, { 58262, 10, -4 }, { 41036, 10, -4 }, { -27645, 10, -4 }, { -21767, 10, -4 }, { 51445, 10, -4 }, { 55512, 10, -4 }, { -37645, 10, -4 }, { -12256, 10, -4 }, { -21767, 10, -4 }, { -12256, 10, -4 }, { -42645, 10, -4 }, { -42645, 10, -4 }, { 56445, 10, -4 }, { -57645, 10, -4 }, { 3942, 10, -3 }, { -4166, 10, -4 }, { -52645, 10, -4 }, { -52645, 10, -4 }, { 415, 10, -2 }, { 48081, 10, -4 }, { 66445, 10, -4 }, { 66445, 10, -4 }, { 51445, 10, -4 }, { 71445, 10, -4 }, { 56445, 10, -4 }, { -4166, 10, -4 }, { 30285, 10, -4 }, { 4969, 10, -4 }, { 22195, 10, -4 }, { 13059, 10, -4 }, { 49126, 10, -4 }, { -23683, 10, -4 }, { -39545, 10, -4 }, { -39545, 10, -4 }, { -4814, 10, -4 }, { -55745, 10, -4 }, { -55745, 10, -4 }, { 69545, 10, -4 }, { 45245, 10, -4 }, { 77645, 10, -4 }, { 53345, 10, -4 }, { 29637, 10, -4 }, { 5617, 10, -4 }, { 22843, 10, -4 }, { 12411, 10, -4 }, { 82645, 10, -4 }, { 5891, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 21, 21, 22, 22, 25, 26, 27, 27, 28, 28, 35, 35, 36, 37 }, aid2 { 18, 23, 24, 25, 26, 23, 24, 31, 32, 36, 37, 31, 32, 38, 39, 38, 39 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 155, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 14 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BBC00606000000000000000000000000102000000306000 000000000000014000001E04180800000C0881D00030C982620282A80325F25874D20440210200 1AA819A064D80A2432C0919184700864CC00C8C9C7370000000004000000000000000800000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "dipotassium;4-[(1E,3E,5Z)-5-[3-carboxy-5-oxo-1-(4-sulfopheny l)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole- 5-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "dipotassium;4-[(1E,3E,5Z)-5-[3-carboxy-5-oxo-1-(4-sulfopheny l)-4-pyrazolylidene]penta-1,3-dienyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole- 5-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "dipotassium;4-[(1E,3E,5Z)-5-[3-carboxy-5-oxo-1-(4-sulfopheny l)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole- 5-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "dipotassium;4-[(1E,3E,5Z)-5-[3-carboxy-5-oxidanylidene-1-(4- sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxidanylidene-2-(4-sulfonato phenyl)-1H-pyrazole-5-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "dipotassium;4-[(1E,3E,5Z)-5-[3-carboxy-5-keto-1-(4-sulfophen yl)-2-pyrazolin-4-ylidene]penta-1,3-dienyl]-5-keto-1-(4-sulfonatophenyl)-3-pyr azoline-3-carboxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C25H18N4O12S2.2K/c30-22-18(20(24(32)33)26-28(22)14- 6-10-16(11-7-14)42(36,37)38)4-2-1-3-5-19-21(25(34)35)27-29(23(19)31)15-8-12-17 (13-9-15)43(39,40)41;;/h1-13,26H,(H,32,33)(H,34,35)(H,36,37,38)(H,39,40,41);;/ q;2*+1/p-2/b3-1+,4-2+,19-5-;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "JCGBFZMAOUKSPX-SAJZWCDJSA-L" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 705948027, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C25H16K2N4O12S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 70674074, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC(=CC=C1N2C(=O)C(=C(N2)C(=O)[O-])C=CC=CC=C3C(=NN(C3=O)C4 =CC=C(C=C4)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].[K+].[K+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC(=CC=C1N2C(=O)C(=C(N2)C(=O)[O-])/C=C/C=C/C=C\3/C(=NN(C3 =O)C4=CC=C(C=C4)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-].[K+].[K+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 271, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 705948027, 10, -6 } } }, count { heavy-atom 45, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers 8 } }