PC-Compound ::= { id { id cid 4498192 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 15, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32 }, aid2 { 3, 4, 13, 20, 19, 28, 17, 32, 54, 11, 14, 15, 17, 18, 21, 11, 18, 14, 41, 12, 16, 17, 14, 16, 19, 33, 34, 35, 22, 36, 37, 25, 26, 23, 38, 24, 39, 24, 27, 40, 29, 42, 30, 43, 44, 45, 46, 32, 47, 48, 31, 49, 31, 50, 51, 52, 53 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 45961, 10, -4 }, { 55292, 10, -4 }, { 50995, 10, -4 }, { 40928, 10, -4 }, { 81263, 10, -4 }, { 38204, 10, -4 }, { 63663, 10, -4 }, { 89923, 10, -4 }, { 81263, 10, -4 }, { 45961, 10, -4 }, { 72602, 10, -4 }, { 72602, 10, -4 }, { 54602, 10, -4 }, { 54602, 10, -4 }, { 63778, 10, -4 }, { 63663, 10, -4 }, { 81263, 10, -4 }, { 89923, 10, -4 }, { 55177, 10, -4 }, { 3732, 10, -3 }, { 98862, 10, -4 }, { 98862, 10, -4 }, { 107923, 10, -4 }, { 107923, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 116564, 10, -4 }, { 4669, 10, -3 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 46806, 10, -4 }, { 65966, 10, -4 }, { 69872, 10, -4 }, { 63735, 10, -4 }, { 52989, 10, -4 }, { 49084, 10, -4 }, { 9879, 10, -3 }, { 9879, 10, -3 }, { 11328, 10, -3 }, { 45985, 10, -4 }, { 4274, 10, -3 }, { 28617, 10, -4 }, { 119684, 10, -4 }, { 121921, 10, -4 }, { 113443, 10, -4 }, { 44503, 10, -4 }, { 40598, 10, -4 }, { 28742, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 }, { 48994, 10, -4 }, { 52899, 10, -4 }, { 38276, 10, -4 } }, y { { 26009, 10, -4 }, { -19677, 10, -4 }, { 3465, 10, -3 }, { 17368, 10, -4 }, { 35768, 10, -4 }, { -39876, 10, -4 }, { 5421, 10, -4 }, { 20768, 10, -4 }, { 5768, 10, -4 }, { 5526, 10, -4 }, { 10768, 10, -4 }, { 20768, 10, -4 }, { 20976, 10, -4 }, { 1056, 10, -3 }, { -4578, 10, -4 }, { 26114, 10, -4 }, { 25768, 10, -4 }, { 10768, 10, -4 }, { -9678, 10, -4 }, { 31043, 10, -4 }, { 26114, 10, -4 }, { 5421, 10, -4 }, { 20976, 10, -4 }, { 1056, 10, -3 }, { 41043, 10, -4 }, { 26076, 10, -4 }, { 26009, 10, -4 }, { -24777, 10, -4 }, { 46076, 10, -4 }, { 31109, 10, -4 }, { 41109, 10, -4 }, { -34776, 10, -4 }, { -10379, 10, -4 }, { -3431, 10, -4 }, { 32314, 10, -4 }, { -3877, 10, -4 }, { -10825, 10, -4 }, { 32314, 10, -4 }, { -778, 10, -4 }, { 7439, 10, -4 }, { -674, 10, -4 }, { 44122, 10, -4 }, { 19876, 10, -4 }, { 20652, 10, -4 }, { 2913, 10, -3 }, { 31367, 10, -4 }, { -18976, 10, -4 }, { -25924, 10, -4 }, { 52276, 10, -4 }, { 2803, 10, -3 }, { 4423, 10, -3 }, { -40578, 10, -4 }, { -33629, 10, -4 }, { -46076, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 18, 20, 20, 21, 22, 23, 25, 26, 29, 30 }, aid2 { 11, 14, 17, 18, 21, 11, 18, 12, 16, 17, 14, 16, 22, 25, 26, 23, 24, 24, 29, 30, 31, 31 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 107, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value binary '00000371E07BB800400000000000000000000000000000000000304081 000000000000810000001E04100800000C00E1D00633018340060AA80223767470C20001A00810 0988191800D88B3022A01910872000208602BB8847000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "3-(benzenesulfonyl)-1-[2-(2-hydroxyethoxy)ethyl]-2-imino-8-m ethyl-dipyrido[1,2-d:3',4'-f]pyrimidin-5-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "3-(benzenesulfonyl)-1-[2-(2-hydroxyethoxy)ethyl]-2-imino-8-m ethyl-5-dipyrido[1,2-d:3',4'-f]pyrimidinone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "3-(benzenesulfonyl)-1-[2-(2-hydroxyethoxy)ethyl]-2-imino-8-m ethyldipyrido[1,2-d:3',4'-f]pyrimidin-5-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "2-azanylidene-1-[2-(2-hydroxyethyloxy)ethyl]-8-methyl-3-(phe nylsulfonyl)dipyrido[1,2-d:3',4'-f]pyrimidin-5-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2011.12.21" }, value sval "3-besyl-1-[2-(2-hydroxyethoxy)ethyl]-2-imino-8-methyl-dipyri do[1,2-d:3',4'-f]pyrimidin-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "InChI=1S/C22H22N4O5S/c1-15-7-8-19-24-21-17(22(28)26(19)14-15 )13-18(20(23)25(21)9-11-31-12-10-27)32(29,30)16-5-3-2-4-6-16/h2-8,13-14,23,27H ,9-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2011.12.21" }, value sval "TZJOEWTVBRVTIW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.12.21" }, value fval { 1, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 454131091, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value sval "C22H22N4O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 45449888, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CCOCCO)S(=O)(=O)C4=CC=CC=C4) C=C1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2011.12.21" }, value sval "CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CCOCCO)S(=O)(=O)C4=CC=CC=C4) C=C1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.12.21" }, value fval { 132, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.12.21" }, value fval { 454131091, 10, -6 } } }, count { heavy-atom 32, 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 1 } }