PC-Compound ::= { id { id cid 4129488 }, 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 }, 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, c, h, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 9, 9, 11, 11, 12, 12, 13, 16, 17, 21, 22, 17, 23, 10, 11, 27, 14, 15, 12, 28, 29, 17, 30, 31, 35, 36, 37, 32, 33, 34, 18, 38, 39, 19, 20, 24, 40, 25, 41, 23, 42, 43, 44, 45, 46, 26, 47, 26, 48, 49 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 11, 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, 45, 46, 47, 48, 49 }, conformers { { x { { 2642, 10, -3 }, { 39511, 10, -4 }, { 52111, 10, -4 }, { 51831, 10, -4 }, { 43171, 10, -4 }, { 69627, 10, -4 }, { 61537, 10, -4 }, { 34511, 10, -4 }, { 29511, 10, -4 }, { 34511, 10, -4 }, { 42601, 10, -4 }, { 43171, 10, -4 }, { 51831, 10, -4 }, { 29511, 10, -4 }, { 2, 10, 0 }, { 34511, 10, -4 }, { 60491, 10, -4 }, { 34511, 10, -4 }, { 2585, 10, -3 }, { 43171, 10, -4 }, { 76318, 10, -4 }, { 71706, 10, -4 }, { 71318, 10, -4 }, { 2585, 10, -3 }, { 43171, 10, -4 }, { 34511, 10, -4 }, { 28986, 10, -4 }, { 28405, 10, -4 }, { 3239, 10, -3 }, { 47846, 10, -4 }, { 55816, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 35711, 10, -4 }, { 29511, 10, -4 }, { 23311, 10, -4 }, { 3239, 10, -3 }, { 28405, 10, -4 }, { 20481, 10, -4 }, { 4854, 10, -3 }, { 82484, 10, -4 }, { 65641, 10, -4 }, { 72995, 10, -4 }, { 7777, 10, -3 }, { 7384, 10, -3 }, { 20481, 10, -4 }, { 4854, 10, -3 }, { 34511, 10, -4 } }, y { { 23184, 10, -4 }, { 32694, 10, -4 }, { 20094, 10, -4 }, { 7306, 10, -4 }, { -7694, 10, -4 }, { -11762, 10, -4 }, { 2251, 10, -4 }, { 17306, 10, -4 }, { 32694, 10, -4 }, { 7306, 10, -4 }, { 23184, 10, -4 }, { 2306, 10, -4 }, { -12694, 10, -4 }, { 42694, 10, -4 }, { 35784, 10, -4 }, { -12694, 10, -4 }, { -7694, 10, -4 }, { -22694, 10, -4 }, { -27694, 10, -4 }, { -27694, 10, -4 }, { -433, 10, -3 }, { -21543, 10, -4 }, { 433, 10, -3 }, { -37694, 10, -4 }, { -37694, 10, -4 }, { -42694, 10, -4 }, { 14491, 10, -4 }, { 8382, 10, -4 }, { 148, 10, -3 }, { -17444, 10, -4 }, { -17444, 10, -4 }, { 41681, 10, -4 }, { 377, 10, -2 }, { 29888, 10, -4 }, { 42694, 10, -4 }, { 48894, 10, -4 }, { 42694, 10, -4 }, { -6868, 10, -4 }, { -13771, 10, -4 }, { -24594, 10, -4 }, { -24594, 10, -4 }, { -4978, 10, -4 }, { -22832, 10, -4 }, { -27608, 10, -4 }, { -20254, 10, -4 }, { 9994, 10, -4 }, { -40794, 10, -4 }, { -40794, 10, -4 }, { -48894, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 18, 18, 19, 20, 21, 24, 25 }, aid2 { 17, 21, 17, 23, 10, 19, 20, 24, 25, 23, 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 { 519, 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 6 }, { 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 '00000371E07B3800000000000000000000000000000162400000300000 00000000000001C000001E00000000000C14E19B063F98970C1400A80233F77C0282802D3112A0 09C801583488996836809915B620086EA6028E88273780000E0000000000000000000000000000 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-benzyl-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[(1-meth ylimidazol-2-yl)methyl]acetamide" }, { 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-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[(1-methyl-2-imid azolyl)methyl]-N-(phenylmethyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-benzyl-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[(1-meth ylimidazol-2-yl)methyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(2,2-dimethyl-5-oxidanylidene-1,3-dioxolan-4-yl)-N-[(1-met hylimidazol-2-yl)methyl]-N-(phenylmethyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-benzyl-2-(5-keto-2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(1-met hylimidazol-2-yl)methyl]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/C19H23N3O4/c1-19(2)25-15(18(24)26-19)11-17(23)22(12 -14-7-5-4-6-8-14)13-16-20-9-10-21(16)3/h4-10,15H,11-13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "IDGYVWSCUJJVOE-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 { 11, 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 { 357168856, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H23N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 35740362, 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(OC(C(=O)O1)CC(=O)N(CC2=CC=CC=C2)CC3=NC=CN3C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1(OC(C(=O)O1)CC(=O)N(CC2=CC=CC=C2)CC3=NC=CN3C)C" }, { 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 { 737, 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 { 357168856, 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 2 } }