PC-Compounds ::= { { id { id cid 1363391 }, 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 }, element { o, o, o, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 15, 16, 16, 17, 17, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 20, 28, 21, 29, 14, 18, 19, 10, 10, 14, 16, 19, 18, 19, 33, 15, 13, 14, 18, 13, 15, 17, 30, 22, 23, 24, 20, 31, 21, 22, 32, 25, 34, 26, 35, 27, 36, 27, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 14, lbottom 18, right 13, rtop 30, rbottom 12, parity opposite, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 } }, y { { 325, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 6, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { 425, 10, -2 }, { 487, 10, -2 }, { 425, 10, -2 }, { 52869, 10, -4 }, { 506, 10, -2 }, { 42131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 15, 16, 16, 17, 20, 21, 23, 24, 25, 26 }, aid2 { 15, 17, 22, 23, 24, 20, 21, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 711, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07B38000000000000000000000000000000000000003C60 80000000000000014000001E00140000000C0C81980233C683D044008902255253008208002122 0028880106ECCA8D262ACCF19B84302A6EC53BCAE9A7B0D0110E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5E)-5-[(4,5-dimethoxy-2-nitro-phenyl)methylene]-1-phenyl- hexahydropyrimidine-2,4,6-trione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-phenyl -1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1 -phenyl-1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1-phenyl -1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5E)-5-[(4,5-dimethoxy-2-nitro-phenyl)methylidene]-1-pheny l-1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5E)-5-(4,5-dimethoxy-2-nitro-benzylidene)-1-phenyl-barbit uric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H15N3O7/c1-28-15-9-11(14(22(26)27)10-16(15)29- 2)8-13-17(23)20-19(25)21(18(13)24)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,23,25)/b1 3-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NSFNNUVCCRPNIM-MDWZMJQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.09099983" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H15N3O7" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C(=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC=CC=C3)[N+](=O )[O-])OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C(=C1)/C=C/2\C(=O)NC(=O)N(C2=O)C3=CC=CC=C3)[N+] (=O)[O-])OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 131, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.09099983" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }