PC-Compounds ::= { { id { id cid 65712867 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 16, 17, 17, 18 }, aid2 { 12, 15, 7, 7, 8, 15, 19, 12, 15, 25, 16, 9, 10, 11, 13, 12, 14, 16, 20, 17, 21, 22, 23, 24, 18, 18, 26, 27 }, order { double, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 85991, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 } }, y { { 225, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -137, 10, -2 }, { 37, 10, -2 }, { -206, 10, -2 }, { 17869, 10, -4 }, { 156, 10, -2 }, { 7131, 10, -4 }, { 106, 10, -2 }, { -287, 10, -2 }, { -206, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 9, 9, 10, 11, 13, 16, 17 }, aid2 { 8, 15, 12, 15, 10, 11, 13, 12, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 438, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07338000000000000000000000000000000000000003040 00000000000000010000001E00140000000C0881980033C082D040008902255253008200002002 002888010064CA88202280919184200868852208C9471080000E00000040000000000000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-6-(3-nitrophenyl)-1H-pyrimidine-2,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-6-(3-nitrophenyl)-1H-pyrimidine-2,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-6-(3-nitrophenyl)-1H-pyrimidine-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-6-(3-nitrophenyl)-1H-pyrimidine-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-6-(3-nitrophenyl)-1H-pyrimidine-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-6-(3-nitrophenyl)uracil" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H9N3O4/c1-6-9(12-11(16)13-10(6)15)7-3-2-4-8(5- 7)14(17)18/h2-5H,1H3,(H2,12,13,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DUBXOQNKQDNHHT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "247.05930578" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H9N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "247.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(NC(=O)NC1=O)C2=CC(=CC=C2)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(NC(=O)NC1=O)C2=CC(=CC=C2)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "247.05930578" } }, count { heavy-atom 18, 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 -1 } } }