6009
  -OEChem-08242219213D

 34 35  0     1  0  0  0  0  0999 V2000
    0.6350   -2.0085    0.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    1.4319    0.0412 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2845    0.1800    0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -0.7792   -0.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.2032   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -0.0945   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173   -0.7962    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -0.0370    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    2.3307   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217    2.5440    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022   -0.5171    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -1.9848   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -1.2306    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.9409   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259   -1.4443    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.7271   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -0.4655   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.9776   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356    2.9558    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467    2.9558   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    3.4955    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.5370    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    2.5214    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    0.3903    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163   -0.3915    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425   -1.3548    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -2.0505   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -1.9756   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -2.8805   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -2.0043    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.8662   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720   -2.3700    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    1.4853   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928   -0.6321   -0.3386 H   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
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01424

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RMMXTBMQSGEXHJ-UHFFFAOYSA-N/SDF?record_type=3d

> <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>
RMMXTBMQSGEXHJ-UHFFFAOYSA-N

> <FORMULA>
C13H17N3O

> <MOLECULAR_WEIGHT>
231.2936

> <EXACT_MASS>
231.137162181

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000972098259313

> <JCHEM_AVERAGE_POLARIZABILITY>
25.861353963240937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.664808555551031

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <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

$$$$