Mrv2304 09152322382D          

 23 23  0  0  0  0            999 V2000
    0.0000    3.9187    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7144    3.5062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.9187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
DBSALT003441

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C(=O)C1=CC=C(\C=C\S(=O)(=O)CC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClO4S.Na/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19;/h1-10H,11H2,(H,18,19);/q;+1/p-1/b10-9+;

> <INCHI_KEY>
PRFBWBYKWZVQJF-RRABGKBLSA-M

> <FORMULA>
C16H12ClNaO4S

> <MOLECULAR_WEIGHT>
358.77

> <EXACT_MASS>
358.004252

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.280963255495855e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.181839580199934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-[(1E)-2-[(4-chlorophenyl)methanesulfonyl]ethenyl]benzoate

> <JCHEM_LOGP>
3.1728050156666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.591364715081696

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.081883177160613

> <JCHEM_POLAR_SURFACE_AREA>
74.27

> <JCHEM_REFRACTIVITY>
97.26580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ex-rad

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003441

> <NAME>
Recilisib sodium

> <DRUG_DRUGBANK_ID>
DB08877

> <DRUG_NAME>
Ruxolitinib

> <CAS_NUMBER>
922139-31-9

> <UNII>
1068SXU525

$$$$