812
  Mrv0541 02231215012D          

 23 25  0  0  0  0            999 V2000
    3.9995    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695   -0.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -1.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00812

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

> <INCHI_KEY>
VYMDGNCVAMGZFE-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O2

> <MOLECULAR_WEIGHT>
308.3743

> <EXACT_MASS>
308.152477894

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9901930798866118

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10797528450329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-butyl-1,2-diphenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
4.135797765666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9958127507026555

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
88.75830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00812

> <SECONDARY_ACCESSION_NUMBERS>
APRD00409; DB08343

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Phenylbutazone

> <SYNONYMS>
3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine; 4-butyl-1,2-diphenyl-pyrazolidine-3,5-dione; 4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione; Fenilbutazona; Phenbutazone; Phenylbutazon; Phenylbutazone; Phénylbutazone; Phenylbutazonum

> <PRODUCTS>
Alka Phenyl Tab; Alka Phenylbutazone Tab; Apo Phenylbutazone Tab 100mg; Novo-butazone Tab 100mg; Phenylone Plus Tab

> <INTERNATIONAL_BRANDS>
Azolid

$$$$