N9H
  Mrv0541 02241213582D          

 28 30  0  0  0  0            999 V2000
    3.8966   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -0.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    0.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0469    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -2.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    1.6143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -0.5938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    2.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08250

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)N1N=C(C[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1

> <INCHI_KEY>
OQMVLDZJPRSNOG-NRFANRHFSA-N

> <FORMULA>
C21H24F2N4O

> <MOLECULAR_WEIGHT>
386.4383

> <EXACT_MASS>
386.19181782

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998751264073949

> <JCHEM_AVERAGE_POLARIZABILITY>
40.36591323789768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.1368131656666662

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.157926318027918

> <JCHEM_PKA_STRONGEST_BASIC>
9.902997590640389

> <JCHEM_POLAR_SURFACE_AREA>
70.72

> <JCHEM_REFRACTIVITY>
104.8078

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08250

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE

$$$$