Mrv1909 10301920312D          

 23 25  0  0  0  0            999 V2000
   -0.8873    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647    0.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    1.2669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -2.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -1.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    0.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13407

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N(C(=O)C(NC(=O)C2=CC=CN=C2)=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)

> <INCHI_KEY>
BRZANEXCSZCZCI-UHFFFAOYSA-N

> <FORMULA>
C17H16N4O2

> <MOLECULAR_WEIGHT>
308.341

> <EXACT_MASS>
308.127325771

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76380568954865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)pyridine-3-carboxamide

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.7903151990000004

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.558340865627377

> <JCHEM_PKA_STRONGEST_BASIC>
3.59049410427275

> <JCHEM_POLAR_SURFACE_AREA>
65.54

> <JCHEM_REFRACTIVITY>
87.99910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elamipretide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nifenazone

> <SYNONYMS>
Nifenazone

$$$$