Mrv1572004221605442D          

 24 25  0  0  0  0            999 V2000
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    1.7944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    0.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -1.0164    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  4  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21  8  1  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
M  CHG  2  20  -1  24   1
M  END
> <DATABASE_ID>
CHEM019447

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].COC1=CC2=C(SC(C([O-])=NC3=NNN=N3)=C2OC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O3S.Na/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14;/h4-7H,1-3H3,(H2,15,16,17,18,19,20);/q;+1/p-1

> <INCHI_KEY>
UCLODRCAPZIYOW-UHFFFAOYSA-M

> <FORMULA>
C14H14N5NaO3S

> <MOLECULAR_WEIGHT>
355.35

> <EXACT_MASS>
355.07150478

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.17545189994141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-methoxy-3-(propan-2-yloxy)-N-(2H-1,2,3,4-tetrazol-5-yl)-1-benzothiophene-2-carboximidate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.5973205023333334

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.856383556970178

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.48192546877379

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0133962454823853

> <JCHEM_POLAR_SURFACE_AREA>
108.34

> <JCHEM_REFRACTIVITY>
100.01200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-isopropoxy-5-methoxy-N-(2H-1,2,3,4-tetrazol-5-yl)-1-benzothiophene-2-carboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
CI-959

> <CAS>
104795-68-8

> <SYNONYMS>
sodium 5-[5-methoxy-3-(propan-2-yloxy)-1-benzothiophene-2-amido]-1H-1,2,3,4-tetrazol-1-ide

$$$$