Mrv1909 09292022342D          

 23 25  0  0  0  0            999 V2000
   -1.3596    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693    0.6320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0693    1.4570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6450    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7786    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -0.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780    2.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    0.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946   -0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -1.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -2.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -2.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  3  0  0  0  0
  5 12  1  1  0  0  0
  4 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08895

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08895

> <SECONDARY_ACCESSION_NUMBERS>
DB08183

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tofacitinib

> <SYNONYMS>
Tasocitinib; Tofacitinib; Tofacitinibum

> <PRODUCTS>
Apo-tofacitinib; Auro-tofacitinib; Jamp Tofacitinib; PMS-tofacitinib; Taro-tofacitinib; Xeljanz; Xeljanz XR

> <SALTS>
Tofacitinib citrate

$$$$