Mrv2104 03222310292D          

 18 18  0  0  0  0            999 V2000
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 11 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002841

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CNC(=O)C1=CC=C(OS(O)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-1-3-7(4-2-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)

> <INCHI_KEY>
LNRQNKYUPKHWHZ-UHFFFAOYSA-N

> <FORMULA>
C9H9NO7S

> <MOLECULAR_WEIGHT>
275.23

> <EXACT_MASS>
275.009972808

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999936063560542

> <JCHEM_AVERAGE_POLARIZABILITY>
23.983949461349383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-(sulfooxy)phenyl]formamido}acetic acid

> <JCHEM_LOGP>
-2.29817558449805

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8058925026992263

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.365861575586337

> <JCHEM_PKA_STRONGEST_BASIC>
-1.202041714139312

> <JCHEM_POLAR_SURFACE_AREA>
130.0

> <JCHEM_REFRACTIVITY>
58.0904

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{[4-(sulfooxy)phenyl]formamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$