9926791
  -OEChem-09292018343D

 43 45  0     1  0  0  0  0  0999 V2000
   -3.8387   -1.1860    1.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859    0.5393    0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909    0.1120    0.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -1.4591   -0.9231 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5328   -0.2180    0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -1.7087   -1.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088   -1.6817    0.4468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    0.2334   -0.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2788    1.3938   -1.1686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6398    1.5216   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    0.3790    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068    1.6339   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    2.7335   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -0.4841    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.2703    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345    0.6169    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.0918    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1670    0.0128   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676   -0.7396   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    0.8497    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952   -2.0018   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    0.7497    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1859   -0.9347    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -0.6914   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    1.1498   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    0.6314   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    2.3839   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -0.4964    1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553    1.2721    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514    2.5718   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    1.6608   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    2.6971   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    3.5315   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    3.0285    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    0.1611    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.3434    2.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    1.7050    1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873    1.0367   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -0.0963   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.5603    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   -0.5013   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -2.7770   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365    1.2858    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  2  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 23  3  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08895

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UJLAWZDWDVHWOW-YPMHNXCESA-N/SDF?record_type=3d

> <SMILES>
C[C@@H]1CCN(C[C@@H]1N(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>
UJLAWZDWDVHWOW-YPMHNXCESA-N

> <FORMULA>
C16H20N6O

> <MOLECULAR_WEIGHT>
312.3696

> <EXACT_MASS>
312.169859292

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.003871421125834

> <JCHEM_AVERAGE_POLARIZABILITY>
32.379974851240846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.56206063558976

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.151513842738336

> <JCHEM_PKA_STRONGEST_BASIC>
6.438639328270864

> <JCHEM_POLAR_SURFACE_AREA>
88.91

> <JCHEM_REFRACTIVITY>
87.8

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tofacitinib

> <JCHEM_VEBER_RULE>
0

$$$$