SCL
  Mrv0541 02231217062D          

 14 14  0  0  0  0            999 V2000
   -0.7229    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03667

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)ONC(=O)C1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)

> <INCHI_KEY>
PCFWLDHLJWUGSU-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0893360382429491

> <JCHEM_AVERAGE_POLARIZABILITY>
18.412347802184044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxyphenyl)formamido acetate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.3100320239999996

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.974843091312358

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.008337178656399

> <JCHEM_PKA_STRONGEST_BASIC>
-6.249440103085698

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
48.0334

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03667

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02867

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acetic Acid Salicyloyl-Amino-Ester

$$$$