ST2
  Mrv0541 02241214112D          

 15 15  0  0  0  0            999 V2000
    1.9498    0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    0.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -1.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08571

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=C(N)C=C(C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)

> <INCHI_KEY>
CALDTVBHJMBRTM-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O4

> <MOLECULAR_WEIGHT>
210.1867

> <EXACT_MASS>
210.064056818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0036720570051705

> <JCHEM_AVERAGE_POLARIZABILITY>
19.965302465390447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-acetamido-5-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-0.2639521843333333

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.086280581878801

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6539204857141145

> <JCHEM_PKA_STRONGEST_BASIC>
2.155935112795518

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
54.85850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08571

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBENZOIC ACID

$$$$