PC-Compound ::= { id { id cid 91779 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 15, 16, 5, 6, 11, 17, 22, 24, 27, 25, 28, 17, 21, 22, 36, 22, 23, 38, 23, 24, 23, 25, 17, 18, 19, 29, 30, 20, 31, 32, 33, 34, 21, 35, 37, 26, 26, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 36276, 10, -4 }, { 58204, 10, -4 }, { 34539, 10, -4 }, { 38012, 10, -4 }, { 67601, 10, -4 }, { 48808, 10, -4 }, { 77901, 10, -4 }, { 10143, 10, -3 }, { 107445, 10, -4 }, { 63444, 10, -4 }, { 61625, 10, -4 }, { 74893, 10, -4 }, { 88161, 10, -4 }, { 91169, 10, -4 }, { 46124, 10, -4 }, { 26428, 10, -4 }, { 54784, 10, -4 }, { 46124, 10, -4 }, { 2, 10, 0 }, { 54784, 10, -4 }, { 63444, 10, -4 }, { 71473, 10, -4 }, { 84741, 10, -4 }, { 98009, 10, -4 }, { 101017, 10, -4 }, { 104437, 10, -4 }, { 111278, 10, -4 }, { 117293, 10, -4 }, { 28548, 10, -4 }, { 21059, 10, -4 }, { 40755, 10, -4 }, { 1525, 10, -3 }, { 16015, 10, -4 }, { 2475, 10, -3 }, { 54784, 10, -4 }, { 57639, 10, -4 }, { 68814, 10, -4 }, { 70908, 10, -4 }, { 110543, 10, -4 }, { 112354, 10, -4 }, { 117383, 10, -4 }, { 110201, 10, -4 }, { 11837, 10, -3 }, { 123399, 10, -4 }, { 116216, 10, -4 } }, y { { -20229, 10, -4 }, { -7568, 10, -4 }, { -30076, 10, -4 }, { -10381, 10, -4 }, { -10989, 10, -4 }, { -4148, 10, -4 }, { -4095, 10, -4 }, { 35229, 10, -4 }, { 1114, 10, -4 }, { -21965, 10, -4 }, { 1829, 10, -4 }, { 12962, 10, -4 }, { 24095, 10, -4 }, { 7038, 10, -4 }, { -21965, 10, -4 }, { -18492, 10, -4 }, { -16965, 10, -4 }, { -31965, 10, -4 }, { -26153, 10, -4 }, { -36965, 10, -4 }, { -31965, 10, -4 }, { 3565, 10, -4 }, { 14699, 10, -4 }, { 25832, 10, -4 }, { 8774, 10, -4 }, { 18171, 10, -4 }, { 36965, 10, -4 }, { 2851, 10, -4 }, { -12666, 10, -4 }, { -15392, 10, -4 }, { -35065, 10, -4 }, { -22168, 10, -4 }, { -30902, 10, -4 }, { -30138, 10, -4 }, { -43165, 10, -4 }, { 6578, 10, -4 }, { -35065, 10, -4 }, { 17712, 10, -4 }, { 19248, 10, -4 }, { 3086, 10, -3 }, { 38042, 10, -4 }, { 43071, 10, -4 }, { -3255, 10, -4 }, { 3927, 10, -4 }, { 8956, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 13, 13, 14, 14, 15, 15, 18, 20, 24, 25 }, aid2 { 17, 21, 23, 24, 23, 25, 17, 18, 20, 21, 26, 26 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 722, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E073B8006000000000000000000000000000000000002C5800 00000000000001E000001E04104000000800C5D206BF9596C8140AA80030677470CAD839312AB0 09D83C3E6C988C2DE2E4F9D98424286B810EE8E826100000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridy l)sulfonyl]urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-(4,6-dimethoxy-2-pyrimidinyl)-3-[(3-ethylsulfonyl-2-pyridi nyl)sulfonyl]urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2- yl)sulfonylurea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2- yl)sulfonyl-urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-esyl-2-pyridyl)sulfony l]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24 )19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "MEFOUWRMVYJCQC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 7, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 43105694, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C14H17N5O7S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 43144408, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 183, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 43105694, 10, -5 } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }