553
  Mrv0541 02241213142D          

 21 23  0  0  0  0            999 V2000
    1.1708   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1708    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    0.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2 11  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 14  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07149

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCF)CNC(=O)C2=C1NC(=C2)C1=NC(N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1

> <INCHI_KEY>
LCBAQTCTQXHTJG-ZETCQYMHSA-N

> <FORMULA>
C13H14FN5O

> <MOLECULAR_WEIGHT>
275.2816

> <EXACT_MASS>
275.1182383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013950022041660879

> <JCHEM_AVERAGE_POLARIZABILITY>
27.429907369794364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.11636635366666653

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562054686734333

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509263462508404

> <JCHEM_PKA_STRONGEST_BASIC>
4.159544101828143

> <JCHEM_POLAR_SURFACE_AREA>
96.69

> <JCHEM_REFRACTIVITY>
73.29579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07149

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one

$$$$