20A
  Mrv0541 02241213042D          

 28 31  0  0  0  0            999 V2000
    2.2132   -1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -2.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -2.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -1.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    0.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736    1.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592    1.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  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
 11  2  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 15  1  0  0  0  0
 18 20  2  0  0  0  0
 19 14  2  0  0  0  0
 19 21  1  0  0  0  0
 20 19  1  0  0  0  0
 21 11  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06909

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1N=CC2=C1N=CC(C(=O)NCC1=CC=CC=C1)=C2NC1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)

> <INCHI_KEY>
QZGJNFBMYYEFGM-UHFFFAOYSA-N

> <FORMULA>
C21H25N5O2

> <MOLECULAR_WEIGHT>
379.4555

> <EXACT_MASS>
379.200825069

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.468593496000259e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.86235565374285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.809335037666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.724919209452464

> <JCHEM_PKA_STRONGEST_BASIC>
1.7381438308865635

> <JCHEM_POLAR_SURFACE_AREA>
81.07000000000001

> <JCHEM_REFRACTIVITY>
121.09039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06909

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

$$$$