PC-Compound ::= { id { id cid 3579972 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 13, 14, 7, 18, 8, 10, 14, 9, 11, 13, 17, 18, 17, 9, 12, 26, 27, 28, 11, 29, 30, 31, 32, 33, 34, 35, 15, 16, 17, 36, 37, 38, 39, 40, 19, 20, 21, 22, 23, 24, 41, 25, 42, 43, 44, 45, 25, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, 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, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 26, 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, 45, 46, 47 }, conformers { { x { { 2866, 10, -3 }, { 2866, 10, -3 }, { 40981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54071, 10, -4 }, { 37891, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 56859, 10, -4 }, { 52791, 10, -4 }, { 66804, 10, -4 }, { 58669, 10, -4 }, { 42846, 10, -4 }, { 72682, 10, -4 }, { 68614, 10, -4 }, { 2866, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 69326, 10, -4 }, { 56147, 10, -4 }, { 42198, 10, -4 }, { 3668, 10, -3 }, { 43494, 10, -4 }, { 78848, 10, -4 }, { 72259, 10, -4 } }, y { { 352, 10, -4 }, { 50352, 10, -4 }, { -25036, 10, -4 }, { 35352, 10, -4 }, { 15352, 10, -4 }, { -15526, 10, -4 }, { -15526, 10, -4 }, { 30352, 10, -4 }, { 20352, 10, -4 }, { 30352, 10, -4 }, { 20352, 10, -4 }, { 35352, 10, -4 }, { 5352, 10, -4 }, { 45352, 10, -4 }, { 352, 10, -4 }, { 50352, 10, -4 }, { -9648, 10, -4 }, { -25036, 10, -4 }, { -33126, 10, -4 }, { -42262, 10, -4 }, { -32081, 10, -4 }, { -50352, 10, -4 }, { -43307, 10, -4 }, { -40171, 10, -4 }, { -49307, 10, -4 }, { 36552, 10, -4 }, { 21429, 10, -4 }, { 14526, 10, -4 }, { 29276, 10, -4 }, { 36178, 10, -4 }, { 14526, 10, -4 }, { 21429, 10, -4 }, { 40722, 10, -4 }, { 38452, 10, -4 }, { 29983, 10, -4 }, { -725, 10, -4 }, { 6178, 10, -4 }, { 44983, 10, -4 }, { 53452, 10, -4 }, { 55722, 10, -4 }, { -26417, 10, -4 }, { -56016, 10, -4 }, { -37141, 10, -4 }, { -43955, 10, -4 }, { -49473, 10, -4 }, { -39523, 10, -4 }, { -54323, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 8, 19, 19, 20, 21, 22, 24 }, aid2 { 7, 18, 17, 18, 17, 12, 20, 21, 22, 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 { 501, 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 5 }, { 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 3 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C4000 00000000000001C000001E00040000000C28C19B04331087181000A902237236008280092400A0 298821380CD8886EBA80DD1194310864C70388898798C8A08E8000000000100000000000000020 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-acetyl-3-methyl-piperazin-1-yl)-2-[5-(o-tolyl)-1,2,4-ox adiazol-3-yl]ethanone" }, { 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-acetyl-3-methyl-1-piperazinyl)-2-[5-(2-methylphenyl)-1, 2,4-oxadiazol-3-yl]ethanone" }, { 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-acetyl-3-methylpiperazin-1-yl)-2-[5-(2-methylphenyl)-1, 2,4-oxadiazol-3-yl]ethanone" }, { 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-ethanoyl-3-methyl-piperazin-1-yl)-2-[5-(2-methylphenyl) -1,2,4-oxadiazol-3-yl]ethanone" }, { 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-acetyl-3-methyl-piperazino)-2-[5-(o-tolyl)-1,2,4-oxadia zol-3-yl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H22N4O3/c1-12-6-4-5-7-15(12)18-19-16(20-25-18)10 -17(24)21-8-9-22(14(3)23)13(2)11-21/h4-7,13H,8-11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "AYSGDOCQPFNEJR-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 { 13, 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 { 342169191, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H22N4O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 34239228, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1CN(CCN1C(=O)C)C(=O)CC2=NOC(=N2)C3=CC=CC=C3C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1CN(CCN1C(=O)C)C(=O)CC2=NOC(=N2)C3=CC=CC=C3C" }, { 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 { 795, 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 { 342169191, 10, -6 } } }, count { heavy-atom 25, 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 } }