Mrv1909 05201914382D          

 22 24  0  0  0  0            999 V2000
    6.0117   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683   -2.2334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -2.6459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -2.2334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6425   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2258   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   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  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14973

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCS(=O)(=O)N[C@H]1C[C@H](C1)N(C)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+

> <INCHI_KEY>
IUEWXNHSKRWHDY-PHIMTYICSA-N

> <FORMULA>
C14H21N5O2S

> <MOLECULAR_WEIGHT>
323.42

> <EXACT_MASS>
323.14159611

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17906019675155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1s,3s)-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclobutyl]propane-1-sulfonamide

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.8348107409999995

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.56633292587568

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.465029446844545

> <JCHEM_PKA_STRONGEST_BASIC>
6.453756935540775

> <JCHEM_POLAR_SURFACE_AREA>
90.98

> <JCHEM_REFRACTIVITY>
85.9967

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14973

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Abrocitinib

> <SYNONYMS>
Abrocitinib; PF-04965842

> <PRODUCTS>
Cibinqo

$$$$