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
> <DATABASE_ID>
DB03585

> <DATABASE_NAME>
drugbank

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

> <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>
HFHZKZSRXITVMK-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.3737

> <EXACT_MASS>
324.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998526638049045

> <JCHEM_AVERAGE_POLARIZABILITY>
35.130310324823064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.8322324440000006

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.286566087520045

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.725783132449357

> <JCHEM_PKA_STRONGEST_BASIC>
-5.968036895068673

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
90.73920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03585

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02440

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Oxyphenbutazone

> <SYNONYMS>
Oxifenbutazona; Oxiphenbutazone; Oxyphenbutazone; Oxyphenbutazonum

> <PRODUCTS>
Oxybutazone Tab 100mg; Oxyphenbutazone 100mg Tablets

> <INTERNATIONAL_BRANDS>
Oxyphenbutazone; Reozon

> <SALTS>
Oxyphenbutazone monohydrate

$$$$