Mrv2304 09272318352D          

 20 21  0  0  0  0            999 V2000
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
    0.0000   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    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
    1.4289    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 Na  0  3  0  0  0  0  0  0  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  2  19  -1  20   1
M  END
> <DATABASE_ID>
DBSALT003451

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C(=O)CN1C2=CC=CC=C2C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H11NO3.Na/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16;/h1-8H,9H2,(H,17,18);/q;+1/p-1

> <INCHI_KEY>
FQMLTEAEJZVTAJ-UHFFFAOYSA-M

> <FORMULA>
C15H10NNaO3

> <MOLECULAR_WEIGHT>
275.239

> <EXACT_MASS>
275.05583747

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00045644119803605856

> <JCHEM_AVERAGE_POLARIZABILITY>
25.123265803755814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(9-oxo-9,10-dihydroacridin-10-yl)acetate

> <JCHEM_LOGP>
2.6009381866666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6768581416325596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.175671366361697

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
80.88010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
camedon

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003451

> <NAME>
Cridanimod sodium

> <DRUG_DRUGBANK_ID>
DB13674

> <DRUG_NAME>
Cridanimod

> <CAS_NUMBER>
58880-43-6

> <UNII>
54W868ROLR

$$$$