Mrv1909 07262218252D          

 31 32  0  0  0  0            999 V2000
    1.4358   -3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -4.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -5.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -2.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -1.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -3.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    4.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    4.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    2.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6813    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    1.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7477    1.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    0.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    0.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    4.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    4.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    5.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  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
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 18  2  0  0  0  0
 22 26  1  0  0  0  0
 27 15  1  0  0  0  0
 28 27  1  0  0  0  0
 12 28  1  0  0  0  0
 10 29  2  0  0  0  0
 30 10  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003223

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CNS(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)C1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O2S.C4H4O4/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15;5-3(6)1-2-4(7)8/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;

> <INCHI_KEY>
VQIGDTLRBSNOBV-VQIYXBGXSA-N

> <FORMULA>
C19H27N5O6S

> <MOLECULAR_WEIGHT>
453.51

> <EXACT_MASS>
453.168204783

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7399489252942502

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83726876094215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; N-methyl-1-[(1r,4r)-4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl]methanesulfonamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.3052184700000007

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.56502313367227

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.252395403326899

> <JCHEM_PKA_STRONGEST_BASIC>
6.454883545136232

> <JCHEM_POLAR_SURFACE_AREA>
90.98

> <JCHEM_REFRACTIVITY>
90.74409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyquin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003223

> <NAME>
Oclacitinib maleate

> <DRUG_DRUGBANK_ID>
DB11441

> <DRUG_NAME>
Oclacitinib

> <CAS_NUMBER>
1208319-27-0

> <UNII>
VON733L42A

$$$$