Mrv1572004221604402D          

 20 21  0  0  0  0            999 V2000
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    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
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    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
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    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
    5.4223   -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
    1.2949    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
    6.8513   -0.0000    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
    0.0574    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  CHG  2  17  -1  20   1
M  END
> <DATABASE_ID>
CHEM018212

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]C(=O)C1=CC2=C(O1)C=CC(CC1=CN=CC=C1)=C2

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

> <INCHI_KEY>
XBTIPIZROJAKOJ-UHFFFAOYSA-M

> <FORMULA>
C15H10NNaO3

> <MOLECULAR_WEIGHT>
275.239

> <EXACT_MASS>
275.05583747

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.485372940830338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 5-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxylate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
-2.2409923600387467

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-10.244425949651951

> <JCHEM_PKA_STRONGEST_BASIC>
10.024111776616012

> <JCHEM_POLAR_SURFACE_AREA>
66.16

> <JCHEM_REFRACTIVITY>
80.45020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Furegrelate sodium

> <CAS>
87463-91-0

$$$$