PC-Compound ::= { id { id cid 4229287 }, 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 }, element { s, na, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 5, 6, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 22, 24, 25, 26, 26, 27 }, aid2 { 4, 7, 8, 14, 4, 12, 23, 16, 19, 23, 25, 24, 16, 19, 21, 24, 25, 15, 16, 28, 19, 29, 30, 18, 20, 31, 32, 21, 33, 34, 22, 35, 36, 37, 38, 23, 39, 40, 27, 26, 27, 41, 42 }, order { single, double, double, single, ionic, single, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 1, top 15, bottom 16, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 2809, 10, -3 }, { 2628, 10, -3 }, { 38968, 10, -4 }, { 22212, 10, -4 }, { 21367, 10, -4 }, { 56569, 10, -4 }, { 3618, 10, -3 }, { 2, 10, 0 }, { 56288, 10, -4 }, { 67223, 10, -4 }, { 84824, 10, -4 }, { 38968, 10, -4 }, { 73609, 10, -4 }, { 33968, 10, -4 }, { 43968, 10, -4 }, { 30878, 10, -4 }, { 56288, 10, -4 }, { 64949, 10, -4 }, { 47058, 10, -4 }, { 56288, 10, -4 }, { 64949, 10, -4 }, { 47628, 10, -4 }, { 47628, 10, -4 }, { 82744, 10, -4 }, { 74654, 10, -4 }, { 84436, 10, -4 }, { 89436, 10, -4 }, { 27844, 10, -4 }, { 4332, 10, -3 }, { 50033, 10, -4 }, { 54168, 10, -4 }, { 50183, 10, -4 }, { 67069, 10, -4 }, { 71055, 10, -4 }, { 58409, 10, -4 }, { 62394, 10, -4 }, { 62828, 10, -4 }, { 58843, 10, -4 }, { 45508, 10, -4 }, { 41523, 10, -4 }, { 86958, 10, -4 }, { 95602, 10, -4 } }, y { { -41445, 10, -4 }, { -5867, 10, -3 }, { -7966, 10, -4 }, { -49535, 10, -4 }, { -20754, 10, -4 }, { -20754, 10, -4 }, { -47323, 10, -4 }, { -35567, 10, -4 }, { -7966, 10, -4 }, { 5867, 10, -3 }, { 28185, 10, -4 }, { -17966, 10, -4 }, { 42034, 10, -4 }, { -33355, 10, -4 }, { -33355, 10, -4 }, { -23844, 10, -4 }, { 22034, 10, -4 }, { 27034, 10, -4 }, { -23844, 10, -4 }, { 12034, 10, -4 }, { 37034, 10, -4 }, { 7034, 10, -4 }, { -2966, 10, -4 }, { 37966, 10, -4 }, { 51979, 10, -4 }, { 54058, 10, -4 }, { 45398, 10, -4 }, { -32385, 10, -4 }, { -39521, 10, -4 }, { -34644, 10, -4 }, { 2786, 10, -3 }, { 20957, 10, -4 }, { 21208, 10, -4 }, { 2811, 10, -3 }, { 6208, 10, -4 }, { 1311, 10, -3 }, { 4286, 10, -3 }, { 35957, 10, -4 }, { 1286, 10, -3 }, { 5957, 10, -4 }, { 59722, 10, -4 }, { 4475, 10, -3 } }, style { annotation { wavy }, aid1 { 14 }, aid2 { 1 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 769, 10, 0 } }, { 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 9 }, { 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 0 }, { 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 9 }, { 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 '00000371C0733C20400000000000000000000000000162000000000000 000000000000000000001E04040000000800C5C004800803100002880021D21870C00000000000 2808010800400000120080000400000406208001819D4800000000000000000000000000000000 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 "sodium;1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxo-pyr rolidine-3-sulfonate" }, { 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 "sodium;1-[6-(2,5-dioxo-1-pyrrolyl)-1-oxohexoxy]-2,5-dioxo-3- pyrrolidinesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrr olidine-3-sulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;1-[6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanoyloxy]- 2,5-bis(oxidanylidene)pyrrolidine-3-sulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "sodium;2,5-diketo-1-(6-maleimidohexanoyloxy)pyrrolidine-3-su lfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C14H16N2O9S.Na/c17-10-5-6-11(18)15(10)7-3-1-2-4-13( 20)25-16-12(19)8-9(14(16)21)26(22,23)24;/h5-6,9H,1-4,7-8H2,(H,22,23,24);/q;+1/ p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MIDXXTLMKGZDPV-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 410039595, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C14H15N2NaO9S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 410331669, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1C(C(=O)N(C1=O)OC(=O)CCCCCN2C(=O)C=CC2=O)S(=O)(=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1C(C(=O)N(C1=O)OC(=O)CCCCCN2C(=O)C=CC2=O)S(=O)(=O)[O-].[Na+]" }, { 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 { 167, 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 { 410039595, 10, -6 } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 4 } }