Mrv2304 10272320192D          

 32 34  0  0  1  0            999 V2000
   -4.0782    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -1.1812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782   -2.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -1.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -1.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -1.7062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0454   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -0.8812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0454   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -0.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    0.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164   -0.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    1.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    2.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    0.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 23  1  1  0  0  0
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 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003482

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O.C7H8O3S/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15;1-6-2-4-7(5-3-6)11(8,9)10/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19);2-5H,1H3,(H,8,9,10)/t10-,11+;/m0./s1

> <INCHI_KEY>
YOZLVAFWYLSRRN-VZXYPILPSA-N

> <FORMULA>
C22H27N5O4S

> <MOLECULAR_WEIGHT>
457.55

> <EXACT_MASS>
457.178375543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8503004404349055

> <JCHEM_AVERAGE_POLARIZABILITY>
29.67522623636818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S,5R)-2-methyl-5-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]prop-2-en-1-one; 4-methylbenzene-1-sulfonic acid

> <JCHEM_LOGP>
1.4671665896666661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.94152211978143

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.589650463159485

> <JCHEM_PKA_STRONGEST_BASIC>
7.6963777473577455

> <JCHEM_POLAR_SURFACE_AREA>
73.91

> <JCHEM_REFRACTIVITY>
82.8367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,5R)-2-methyl-5-{7H-pyrrolo[2,3-d]pyrimidin-4-ylamino}piperidin-1-yl]prop-2-en-1-one; para-toluene sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003482

> <NAME>
Ritlecitinib tosylate

> <DRUG_DRUGBANK_ID>
DB14924

> <DRUG_NAME>
Ritlecitinib

> <CAS_NUMBER>
2192215-81-7

> <UNII>
EAG4T1459K

$$$$