Mrv1652301121721432D          

 28 28  0  0  0  0            999 V2000
    0.6351    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    2.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    2.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    2.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.3514    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.7639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -0.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.0611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -0.7639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -2.4139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -3.2389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -2.4139    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    0.0000    0.0000 Na  0  3  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  2  0  0  0  0
  4  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  CHG  2  13  -1  28   1
M  END
> <DATABASE_ID>
DBSALT002130

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].COC1=CC=C([N-]S(=O)(=O)C2=C(F)C(F)=C(F)C(F)=C2F)C=C1NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H9F5N3O4S.Na/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19;/h2-4H,1H3,(H3,20,21,23);/q-1;+1

> <INCHI_KEY>
AJSKTEZZBVEPLY-UHFFFAOYSA-N

> <FORMULA>
C14H9F5N3NaO4S

> <MOLECULAR_WEIGHT>
433.28

> <EXACT_MASS>
433.01316205

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.28880985546798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium {2-methoxy-5-[(2,3,4,5,6-pentafluorobenzenesulfonyl)azanidyl]phenyl}urea

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.9209143496666665

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.94522764103906

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.843588253000948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.997144348685049

> <JCHEM_POLAR_SURFACE_AREA>
107.72

> <JCHEM_REFRACTIVITY>
83.1751

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-methoxy-5-[(2,3,4,5,6-pentafluorobenzenesulfonyl)azanidyl]phenylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002130

> <NAME>
T 900607 Sodium

> <DRUG_DRUGBANK_ID>
DB12068

> <DRUG_NAME>
T-900607

> <CAS_NUMBER>
261944-77-8

> <UNII>
4L9Y5UF2Q2

$$$$