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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:bosutinib hydrate
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Accession:CHEBI:68533 term browser browse the term
Definition:A hydrate that is the monohydrate form of anhydrous bosutinib.
Synonyms:exact_synonym: 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile--water (1/1)
 related_synonym: 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile monohydrate;   BOSULIF;   Bosutinib monohydrate;   Formula=C26H31Cl2N5O4;   InChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2;   InChIKey=BXPOSPOKHGNMEP-UHFFFAOYSA-N;   SKI-606 monohydrate;   SMILES=O.COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl;   bosutinib.H2O
 xref: CAS:918639-08-4;   KEGG:D09728;   Reaxys:15430686


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19801
    role 19747
      chemical role 19283
        greenhouse gas 10446
          water 625
            hydrate 602
              bosutinib hydrate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19801
    subatomic particle 19797
      composite particle 19797
        hadron 19797
          baryon 19797
            nucleon 19797
              atomic nucleus 19797
                atom 19797
                  main group element atom 19684
                    main group molecular entity 19684
                      s-block molecular entity 19428
                        hydrogen molecular entity 19419
                          hydrides 18460
                            inorganic hydride 17428
                              pnictogen hydride 17400
                                nitrogen hydride 17241
                                  azane 16958
                                    ammonia 16957
                                      organic amino compound 16956
                                        tertiary amino compound 8638
                                          N-alkylpiperazine 3075
                                            N-methylpiperazine 845
                                              bosutinib 19
                                                bosutinib hydrate 0
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