MI1
  Mrv0541 02241213552D          

 25 27  0  0  0  0            999 V2000
   -0.0273    0.3235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6871   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    1.1485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4016    0.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -0.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -0.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -2.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -2.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    0.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  6  0  0  0
  1 24  1  1  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 25  1  1  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  3  0  0  0  0
  5 12  1  6  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 15 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08183

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1

> <INCHI_KEY>
InChIKey=UJLAWZDWDVHWOW-YPMHNXCESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.651635937906455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.169859292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3R,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2447144283333336

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
312.3696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.5934584481757

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.458618952963217

> <JCHEM_PKA_STRONGEST_BASIC>
7.130264565117921

> <JCHEM_POLAR_SURFACE_AREA>
88.91000000000001

> <JCHEM_REFRACTIVITY>
87.8

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08183

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile

$$$$