PC-Compound ::= { id { id cid 3581040 }, 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 }, element { s, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 17, 19, 11, 14, 6, 15, 16, 12, 13, 16, 8, 20, 18, 19, 9, 22, 20, 26, 12, 15, 27, 28, 29, 14, 30, 31, 32, 33, 34, 35, 17, 18, 21, 23, 22, 36, 37, 38, 24, 39, 40, 41, 25, 42, 26, 43, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 15, below 27, 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, 43, 44 }, conformers { { x { { 65153, 10, -4 }, { 72566, 10, -4 }, { 49889, 10, -4 }, { 42746, 10, -4 }, { 59209, 10, -4 }, { 46783, 10, -4 }, { 55665, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 56103, 10, -4 }, { 68994, 10, -4 }, { 75673, 10, -4 }, { 59674, 10, -4 }, { 52531, 10, -4 }, { 55637, 10, -4 }, { 49774, 10, -4 }, { 65171, 10, -4 }, { 3732, 10, -3 }, { 39774, 10, -4 }, { 3732, 10, -3 }, { 73271, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 66922, 10, -4 }, { 50633, 10, -4 }, { 52277, 10, -4 }, { 74258, 10, -4 }, { 66682, 10, -4 }, { 81142, 10, -4 }, { 79498, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 39784, 10, -4 }, { 33574, 10, -4 }, { 39763, 10, -4 }, { 76906, 10, -4 }, { 78293, 10, -4 }, { 69635, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 30113, 10, -4 }, { -4795, 10, -4 }, { -18424, 10, -4 }, { 15472, 10, -4 }, { 10091, 10, -4 }, { -2793, 10, -3 }, { 4322, 10, -3 }, { -35977, 10, -4 }, { -44024, 10, -4 }, { -25977, 10, -4 }, { -6857, 10, -4 }, { 586, 10, -4 }, { 12153, 10, -4 }, { 471, 10, -3 }, { -16362, 10, -4 }, { 17534, 10, -4 }, { 27039, 10, -4 }, { 3514, 10, -3 }, { 40113, 10, -4 }, { -30977, 10, -4 }, { 35157, 10, -4 }, { -40977, 10, -4 }, { 45977, 10, -4 }, { -45977, 10, -4 }, { -40977, 10, -4 }, { -30977, 10, -4 }, { -11472, 10, -4 }, { 3506, 10, -4 }, { -4293, 10, -4 }, { 1543, 10, -3 }, { 17906, 10, -4 }, { 179, 10, -3 }, { 9589, 10, -4 }, { -22559, 10, -4 }, { -17236, 10, -4 }, { 41357, 10, -4 }, { 35168, 10, -4 }, { 28957, 10, -4 }, { 40955, 10, -4 }, { 49612, 10, -4 }, { 50999, 10, -4 }, { -52177, 10, -4 }, { -44077, 10, -4 }, { -27877, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 9, 10, 10, 11, 17, 20, 22, 24, 25 }, aid2 { 17, 19, 8, 20, 18, 19, 9, 22, 20, 26, 15, 18, 22, 24, 25, 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 { 514, 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 8 }, { 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 0 }, { 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 4 }, { 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 '00000371E07BB000400000000000000000000000000162C000002C5800 00000000005801FE00001E040C000000081CE1D7063FF1BF181408AE013777740082F4AF751AB8 3DD8353874D88B68FAE0D991972188628602FAC966100000000000000000000000000000000000 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 "(2,4-dimethylthiazol-5-yl)-[2-(triazolo[4,5-b]pyridin-3-ylox ymethyl)morpholin-4-yl]methanone" }, { 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 "(2,4-dimethyl-5-thiazolyl)-[2-(3-triazolo[4,5-b]pyridinyloxy methyl)-4-morpholinyl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2,4-dimethyl-1,3-thiazol-5-yl)-[2-(triazolo[4,5-b]pyridin-3 -yloxymethyl)morpholin-4-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2,4-dimethyl-1,3-thiazol-5-yl)-[2-([1,2,3]triazolo[4,5-b]py ridin-3-yloxymethyl)morpholin-4-yl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2,4-dimethylthiazol-5-yl)-[2-(triazolo[4,5-b]pyridin-3-ylox ymethyl)morpholino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C16H18N6O3S/c1-10-14(26-11(2)18-10)16(23)21-6-7-24- 12(8-21)9-25-22-15-13(19-20-22)4-3-5-17-15/h3-5,12H,6-9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "UCCDHDLLGCHLLM-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 { 18, 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 { 374116109, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C16H18N6O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 37441752, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(SC(=N1)C)C(=O)N2CCOC(C2)CON3C4=C(C=CC=N4)N=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(SC(=N1)C)C(=O)N2CCOC(C2)CON3C4=C(C=CC=N4)N=N3" }, { 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 { 124, 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 { 374116109, 10, -6 } } }, count { heavy-atom 26, 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 1, tautomers 1 } }