1424
  Mrv0541 02231215292D          

 17 18  0  0  1  0            999 V2000
    4.5542    0.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    1.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -2.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01424

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

> <INCHI_KEY>
InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.86589988753915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
231.137162181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.1505949156666666

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MASS>
231.2936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4650629529248964

> <JCHEM_POLAR_SURFACE_AREA>
26.790000000000006

> <JCHEM_REFRACTIVITY>
70.11100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminophenazone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01424

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Aminophenazone

> <SYNONYMS>
4-Dimethylaminoantipyrine; Aminopyrine; Dipyrine

$$$$