3585
  Mrv0541 02231217022D          

 24 26  0  0  1  0            999 V2000
    1.6500   -0.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -3.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    1.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB03585

> <DRUG_GROUPS>
experimental; withdrawn

> <GENERIC_NAME>
Oxyphenbutazone

> <SYNONYMS>
1-(p-Hydroxyphenyl)-2-phenyl-4-butyl-3,5-pyrazolidinedione; 1-p-Hydroxyphenyl-2-phenyl-3,5-dioxo-4-N-butylpyrazolidine; 1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-butylpyrazolidine; 3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl; 4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione; 4-Butyl-1-(p-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione; 4-Butyl-2-(4-hydroxyphenyl)-1-phenyl-3,5-dioxopyrazolidine; 4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,5-pyrazolidinedione; Hydroxyphenylbutazon; OPB; Ossifenbutazone [dcit]; Oxifenbutazona [inn-spanish]; Oxifenylbutazon; Oxiphenbutazone; Oxiphenbutazonum; Oxyphenbutazonum [inn-latin]; Oxyphenobutazone; Oxyphenylbutazone; P-hydroxyphenylbutazone; P-oxyphenylbutazone; Usaf Ge-14

> <BRANDS>
Aradinum; Artroflog; Butaflogin; Butanora; Butanova; Butapirone; Butazonic; Butilene; Californit; Cinophen-n; Crovaril; Deflogin; Etrozolidina; Flamaril; Flanaril; Flegmostam; Flogal; Floghene; Flogistin; Flogitolo; Flogodin; Flogoril; Flogostop; Flopirina; Frabel; Genal; Idrobutazina; Infamil; Infammil; Ipabutona; Iridil; Isobutazina; Isobutil; Metabolite I; Mysite; Neo-farmadol; Neofen; Offitril; Optimal; Oxalid; Oxazolidin; Oxazolidin-geigy; Oxazolioin; Oxi-fenibutol; Oxibutol; Oxybuton; Oxyphentamin; Pirabutina; Piraflogin; Poliflogil; Portoril; Rapostan; Remazin; Reumox; Reunabutal; Rumapax; Tandacote; Tandalgesic; Tandearil; Tanderal; Tanderil; Telidac; Telidal; Tendearil; Valioil; Visubutina

> <CHEMICAL_FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.3737

> <EXACT_MASS>
324.147392516

> <IUPAC_NAME>
4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3

> <INCHI_KEY>
InChIKey=HFHZKZSRXITVMK-UHFFFAOYSA-N

> <SMILES>
CCCCC1C(=O)N(N(C1=O)C1=CC=C(O)C=C1)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
9.29

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.83

> <ALOGPS_LOGS>
-3.1

> <JCHEM_POLARIZABILITY>
35.14

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
90.74

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

$$$$