LZD
  Mrv0541 02241213532D          

 26 28  0  0  0  0            999 V2000
   16.6798    6.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3942    6.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3942    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6798    4.9997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6798    4.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653    3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2508    4.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6327    2.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3778    1.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5528    1.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2978    2.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5132    2.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0717    1.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1155    2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5024    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739    1.0511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7178    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5463    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1594    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9440    3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5571    3.7691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9653    6.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1855    4.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 24  1  0  0  0  0
  4 26  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08141

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1

> <INCHI_KEY>
KOMNQBZWMCFDTQ-VIFPVBQESA-N

> <FORMULA>
C16H17F2N5O2

> <MOLECULAR_WEIGHT>
349.3353

> <EXACT_MASS>
349.135031223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967206460843602

> <JCHEM_AVERAGE_POLARIZABILITY>
33.352025126811924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6-difluorobenzamido)-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.674432438101776

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.360923656829339

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.746105830107394

> <JCHEM_PKA_STRONGEST_BASIC>
9.50822798739505

> <JCHEM_POLAR_SURFACE_AREA>
98.91

> <JCHEM_REFRACTIVITY>
89.25040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08141

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide

$$$$