S14
  Mrv0541 02241214082D          

 34 37  0  0  0  0            999 V2000
    2.1385    3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    3.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.8647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1615   -0.8647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5740   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -1.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -2.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -1.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685   -1.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6685   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3360   -2.4766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -1.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772   -2.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 16 32  1  1  0  0  0
 17 18  1  0  0  0  0
 17 21  1  6  0  0  0
 17 33  1  6  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 27  1  0  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  1  0  0  0
 28 34  1  6  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08504

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@@]([H])(C(=O)N(C)C)C1=CC=C(C=C1)C1=CN2N=CN=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1

> <INCHI_KEY>
ZNHVIJAGMFQGMS-IHPCNDPISA-N

> <FORMULA>
C22H25FN6O2

> <MOLECULAR_WEIGHT>
424.4713

> <EXACT_MASS>
424.202302279

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4664566856304464

> <JCHEM_AVERAGE_POLARIZABILITY>
44.19312437233269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-{[1,2,4]triazolo[1,5-a]pyridin-6-yl}phenyl)butanamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.725064350333334

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.090797263050344

> <JCHEM_PKA_STRONGEST_BASIC>
6.941595072118716

> <JCHEM_POLAR_SURFACE_AREA>
96.83

> <JCHEM_REFRACTIVITY>
125.43009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08504

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(4-{(1S,2S)-2-AMINO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}PHENYL)-1H-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-4-IUM

$$$$