PC-Compounds ::= { { id { id cid 5025647 }, 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 }, element { o, o, o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 16, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 17, 9, 9, 10, 10, 11, 17, 25, 15, 17, 27, 12, 16, 12, 14, 15, 16, 18, 20, 19, 26, 22, 21, 28, 21, 29, 23, 30, 31, 24, 32, 24, 33, 34 }, order { double, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 11, lbottom 26, right 19, rtop 21, rbottom 29, parity any, type planar }, planar { left 18, ltop 13, lbottom 28, right 21, rtop 19, rbottom 31, parity any, type planar } }, 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 }, conformers { { x { { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 49272, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 425, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { 63, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { -63, 10, -2 }, { 6, 10, -2 }, { -387, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, crossed, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 12, 13, 13, 14, 16, 18, 20, 22, 23 }, aid2 { 11, 17, 15, 17, 12, 15, 16, 20, 19, 22, 21, 23, 24, 24 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 655, 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 6 }, { 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 3 }, { 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 '00000371C073B8000000000000000000000000000000000000003040 00000000000000010000001E00140000000C0881980031C082D040008902255253008200002002 002888008064CA88602280919190200068952208C9471080000E00000000000200000000000000 040000000000000000'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-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]-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-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]-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-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]-1H-pyr imidine-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-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]-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-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]-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-nitro-6-[4-(2-nitrophenyl)buta-1,3-dienyl]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/C14H10N4O6/c19-13-12(18(23)24)10(15-14(20)16-13)7 -3-1-5-9-6-2-4-8-11(9)17(21)22/h1-8H,(H2,15,16,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QTKKQWNHZJGELI-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 { 18, 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 "330.06003405" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H10N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C=CC=CC2=C(C(=O)NC(=O)N2)[N+](=O)[O-])[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 "C1=CC=C(C(=C1)C=CC=CC2=C(C(=O)NC(=O)N2)[N+](=O)[O-])[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 { 15, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.06003405" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }