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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-N-[4-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-1,4-dihydroquinoline-3-carboxamide
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Accession:CHEBI:156323 term browser browse the term
Definition:A secondary carboxamide resulting from the formal condensation of the carboxy group of 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid with the primary amino group of 5-(4-aminophenyl)-1,3,4-oxadiazole-2(3H)-thione.
Synonyms:related_synonym: Formula=C25H23FN6O3S;   InChI=1S/C25H23FN6O3S/c26-19-11-17-20(12-21(19)31-9-7-27-8-10-31)32(16-5-6-16)13-18(22(17)33)23(34)28-15-3-1-14(2-4-15)24-29-30-25(36)35-24/h1-4,11-13,16,27H,5-10H2,(H,28,34)(H,30,36);   InChIKey=LRRQWIPDTKWZCZ-UHFFFAOYSA-N;   SMILES=FC1=CC2=C(C=C1N1CCNCC1)N(C=C(C(=O)NC1=CC=C(C=C1)C1=NNC(=S)O1)C2=O)C1CC1


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Term Annotations click to browse term
  CHEBI ontology 19848
    role 19824
      application 19668
        NMR chemical shift reference compound 18008
          ammonia 17825
            organic amino compound 17825
              secondary amino compound 6837
                1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-N-[4-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-1,4-dihydroquinoline-3-carboxamide 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19848
    subatomic particle 19846
      composite particle 19846
        hadron 19846
          baryon 19846
            nucleon 19846
              atomic nucleus 19846
                atom 19846
                  main group element atom 19796
                    p-block element atom 19796
                      carbon group element atom 19741
                        carbon atom 19737
                          organic molecular entity 19737
                            heteroorganic entity 19495
                              organochalcogen compound 19257
                                organooxygen compound 19175
                                  carbon oxoacid 18641
                                    carboxylic acid 18638
                                      carboacyl group 17697
                                        univalent carboacyl group 17697
                                          carbamoyl group 17547
                                            carboxamide 17547
                                              secondary carboxamide 1227
                                                1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-N-[4-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)phenyl]-1,4-dihydroquinoline-3-carboxamide 0
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