PC-Compound ::= { id { id cid 4826565 }, 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 { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 15, 9, 17, 16, 19, 18, 15, 18, 34, 7, 12, 15, 10, 11, 12, 13, 14, 13, 26, 14, 27, 28, 29, 18, 30, 31, 22, 32, 33, 20, 21, 23, 35, 24, 36, 37, 38, 39, 25, 40, 25, 41, 42 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 42232, 10, -4 }, { 50322, 10, -4 }, { 41701, 10, -4 }, { 53457, 10, -4 }, { 39444, 10, -4 }, { 58412, 10, -4 }, { 55322, 10, -4 }, { 50322, 10, -4 }, { 50322, 10, -4 }, { 41662, 10, -4 }, { 58982, 10, -4 }, { 50322, 10, -4 }, { 41662, 10, -4 }, { 58982, 10, -4 }, { 45322, 10, -4 }, { 37634, 10, -4 }, { 58982, 10, -4 }, { 43511, 10, -4 }, { 35823, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 58982, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 36292, 10, -4 }, { 64352, 10, -4 }, { 36292, 10, -4 }, { 64352, 10, -4 }, { 32494, 10, -4 }, { 33327, 10, -4 }, { 65088, 10, -4 }, { 61103, 10, -4 }, { 33278, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 52782, 10, -4 }, { 58982, 10, -4 }, { 65182, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 } }, y { { -42, 10, -2 }, { -50078, 10, -4 }, { 39762, 10, -4 }, { 23582, 10, -4 }, { 13401, 10, -4 }, { -42, 10, -2 }, { 5311, 10, -4 }, { -20078, 10, -4 }, { -40078, 10, -4 }, { -25078, 10, -4 }, { -25078, 10, -4 }, { -10078, 10, -4 }, { -35078, 10, -4 }, { -35078, 10, -4 }, { 5311, 10, -4 }, { 30626, 10, -4 }, { -55078, 10, -4 }, { 22536, 10, -4 }, { 47852, 10, -4 }, { 56988, 10, -4 }, { 46807, 10, -4 }, { -65078, 10, -4 }, { 65078, 10, -4 }, { 54897, 10, -4 }, { 64032, 10, -4 }, { -21978, 10, -4 }, { -21978, 10, -4 }, { -38178, 10, -4 }, { -38178, 10, -4 }, { 34094, 10, -4 }, { 26167, 10, -4 }, { -56154, 10, -4 }, { -49252, 10, -4 }, { 12753, 10, -4 }, { 57636, 10, -4 }, { 41143, 10, -4 }, { -65078, 10, -4 }, { -71278, 10, -4 }, { -65078, 10, -4 }, { 70742, 10, -4 }, { 54249, 10, -4 }, { 69048, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 8, 8, 9, 9, 10, 11, 19, 19, 20, 21, 23, 24 }, aid2 { 12, 15, 7, 12, 15, 10, 11, 13, 14, 13, 14, 20, 21, 23, 24, 25, 25 } } } } } }, 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 { 409, 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 6 }, { 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 1 }, { 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 '00000371E07B3800000000000000000000000000000160000000306000 00000000000001D000001E00180000000C04A19A02331682C00440AA02217230029208022C2000 1F8821660CD98E26B284BD1F8B3920F4DD3318A98798FC2CCE2000000000000000400000000000 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 "N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-phenoxy-acetam ide" }, { 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 "N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-phenoxyacetami de" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-phenoxyacetami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-phenoxy-ethana mide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-phenoxy-N-(5-p-phenetyl-1,3,4-oxadiazol-2-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H17N3O4/c1-2-23-15-10-8-13(9-11-15)17-20-21-18(2 5-17)19-16(22)12-24-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,19,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "TWKJNEQBWZHXGR-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 339121906, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H17N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 33934528, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CC=C(C=C1)C2=NN=C(O2)NC(=O)COC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CC=C(C=C1)C2=NN=C(O2)NC(=O)COC3=CC=CC=C3" }, { 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 { 865, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 339121906, 10, -6 } } }, count { heavy-atom 25, 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 } }