Mrv1909 01182219572D          

 23 25  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  1  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
    3.4557   -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   -1.2374    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    1.2374    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
    5.2971   -3.0584    0.0000 O   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
  2 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03429

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N5O3S/c1-9(20)7-23(21,22)18-10-5-11(6-10)19(2)14-12-3-4-15-13(12)16-8-17-14/h3-4,8-11,18,20H,5-7H2,1-2H3,(H,15,16,17)/t9-,10-,11+/m0/s1

> <INCHI_KEY>
BSUGLFPZGXUNCS-GARJFASQSA-N

> <FORMULA>
C14H21N5O3S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.13651073

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0050871226641744

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95443479975032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.3180465959999998

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.540697936985866

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.591590731115508

> <JCHEM_PKA_STRONGEST_BASIC>
6.453729511984318

> <JCHEM_POLAR_SURFACE_AREA>
111.21000000000001

> <JCHEM_REFRACTIVITY>
87.43520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03429

> <NAME>
Abrocitinib M2 metabolite

> <UNII>
MXH6JPD2F8

$$$$