PC-Compounds ::= { { id { id cid 16639 }, 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 }, element { o, o, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 8, 9, 4, 8, 11, 9, 25, 6, 8, 9, 18, 7, 19, 20, 10, 21, 22, 12, 23, 24, 13, 14, 26, 27, 28, 15, 29, 16, 30, 17, 31, 17, 32, 33 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 18, 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 }, conformers { { x { { 51588, 10, -4 }, { 23109, 10, -4 }, { 33987, 10, -4 }, { 25896, 10, -4 }, { 38987, 10, -4 }, { 44865, 10, -4 }, { 40797, 10, -4 }, { 42077, 10, -4 }, { 28987, 10, -4 }, { 46675, 10, -4 }, { 33987, 10, -4 }, { 42608, 10, -4 }, { 42647, 10, -4 }, { 25326, 10, -4 }, { 42647, 10, -4 }, { 25326, 10, -4 }, { 33987, 10, -4 }, { 4511, 10, -3 }, { 49172, 10, -4 }, { 50005, 10, -4 }, { 3649, 10, -3 }, { 35657, 10, -4 }, { 50982, 10, -4 }, { 51815, 10, -4 }, { 2, 10, 0 }, { 48272, 10, -4 }, { 40086, 10, -4 }, { 36944, 10, -4 }, { 48016, 10, -4 }, { 19957, 10, -4 }, { 48016, 10, -4 }, { 19957, 10, -4 }, { 33987, 10, -4 } }, y { { -7132, 10, -4 }, { 13559, 10, -4 }, { -992, 10, -3 }, { -4042, 10, -4 }, { 5469, 10, -4 }, { 13559, 10, -4 }, { 22694, 10, -4 }, { -4042, 10, -4 }, { 5469, 10, -4 }, { 30784, 10, -4 }, { -1992, 10, -3 }, { 3992, 10, -3 }, { -2492, 10, -3 }, { -2492, 10, -3 }, { -3492, 10, -3 }, { -3492, 10, -3 }, { -3992, 10, -3 }, { 4499, 10, -4 }, { 9099, 10, -4 }, { 17026, 10, -4 }, { 27154, 10, -4 }, { 19227, 10, -4 }, { 26324, 10, -4 }, { 34251, 10, -4 }, { -5958, 10, -4 }, { 42442, 10, -4 }, { 45584, 10, -4 }, { 37398, 10, -4 }, { -2182, 10, -3 }, { -2182, 10, -3 }, { -3802, 10, -3 }, { -3802, 10, -3 }, { -4612, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 11, 11, 13, 14, 15, 16 }, aid2 { 6, 13, 14, 15, 16, 17, 17 } } } } } }, 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 { 298, 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 2 }, { 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 '00000371E07330000000000000000000000000000001600000003000 00000000000000010000001E00180000000D0881900032C0826200008800255250008204002102 001AA80100648808203AC8D191842008609400C8C8071808000C00000000000000000000000000 000000000000000000'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 "4-butyl-1-phenyl-pyrazolidine-3,5-dione" }, { 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 "4-butyl-1-phenylpyrazolidine-3,5-dione" }, { 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 "4-butyl-1-phenylpyrazolidine-3,5-dione" }, { 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 "4-butyl-1-phenylpyrazolidine-3,5-dione" }, { 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 "4-butyl-1-phenyl-pyrazolidine-3,5-dione" }, { 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 "4-butyl-1-phenyl-pyrazolidine-3,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7- 5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "REOJLIXKJWXUGB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 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 "232.121177757" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H16N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "232.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1C(=O)NN(C1=O)C2=CC=CC=C2" }, { 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 { 494, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "232.121177757" } }, count { heavy-atom 17, 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 -1 } } }