ST3
  Mrv0541 02231216052D          

 14 14  0  0  0  0            999 V2000
    1.7530    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    1.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -1.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049   -0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    0.8944    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 14  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  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02268

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=C(N)C=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
MJMLUICFHWSBQZ-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O3

> <MOLECULAR_WEIGHT>
194.1873

> <EXACT_MASS>
194.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9928324794121702

> <JCHEM_AVERAGE_POLARIZABILITY>
19.145401635600862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-acetamidobenzoic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.03961313733333341

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.50141567665528

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861361805388024

> <JCHEM_PKA_STRONGEST_BASIC>
2.4301567509799655

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
52.8776

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02268

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02960

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Acetylamino)-3-Amino Benzoic Acid

$$$$