PC-Compound ::= { id { id cid 204972 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 31, 10, 12, 13, 10, 13, 15, 12, 13, 27, 8, 10, 12, 21, 9, 22, 23, 11, 24, 25, 14, 26, 28, 29, 30, 16, 17, 18, 32, 19, 33, 20, 34, 20, 35, 36 }, order { single, single, double, double, 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 } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 14, 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 }, conformers { { x { { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 36022, 10, -4 }, { 68671, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 23291, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 } }, y { { 3595, 10, -3 }, { -905, 10, -3 }, { 2095, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 2095, 10, -3 }, { -405, 10, -3 }, { 2595, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { 2095, 10, -3 }, { -1905, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { -3405, 10, -3 }, { -3405, 10, -3 }, { -3905, 10, -3 }, { 1445, 10, -3 }, { 12027, 10, -4 }, { 5124, 10, -4 }, { 19873, 10, -4 }, { 26776, 10, -4 }, { 302, 10, -2 }, { 905, 10, -3 }, { 26319, 10, -4 }, { 1785, 10, -3 }, { 15581, 10, -4 }, { 3905, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -3715, 10, -3 }, { -3715, 10, -3 }, { -4525, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 11, 15, 15, 16, 17, 18, 19 }, aid2 { 21, 26, 16, 17, 18, 19, 20, 20 } } } } } }, 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 "2011.09.13" }, value fval { 404, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07338000000000000000000000000000000000000003C4000 000000000000010000001E00100800000D1CA1900233C083C00200880025525000820000210200 08880100648888303AC8D1918460086C9522C8C827981C024C0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(3-hydroxybutyl)-1-phenyl-hexahydropyrimidine-2,4,6-trione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(3-hydroxybutyl)-1-phenyl-1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(3-hydroxybutyl)-1-phenyl-1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(3-oxidanylbutyl)-1-phenyl-1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(3-hydroxybutyl)-1-phenyl-barbituric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C14H16N2O4/c1-9(17)7-8-11-12(18)15-14(20)16(13(11)1 9)10-5-3-2-4-6-10/h2-6,9,11,17H,7-8H2,1H3,(H,15,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "RLSZRIYHPDTEIB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 11, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 276111007, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C14H16N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 27628784, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(CCC1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(CCC1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 867, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 276111007, 10, -6 } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }