ICU
  Mrv0541 02241213452D          

 20 20  0  0  0  0            999 V2000
    1.2969   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -3.0442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    0.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8465    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    0.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -0.0361    0.0000 H   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 10  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 16  1  0  0  0  0
 11 20  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07957

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](OC(C)=O)(C(=O)OC)C1=CC=C(N)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1

> <INCHI_KEY>
DWYLZBJDRMVVPU-SNVBAGLBSA-N

> <FORMULA>
C12H13NO6

> <MOLECULAR_WEIGHT>
267.2347

> <EXACT_MASS>
267.074287153

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9978390556832675

> <JCHEM_AVERAGE_POLARIZABILITY>
24.773219755553903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-aminobenzoic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.052698138677759326

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.460173637173845

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3942633346169195

> <JCHEM_PKA_STRONGEST_BASIC>
3.04802848117158

> <JCHEM_POLAR_SURFACE_AREA>
115.92

> <JCHEM_REFRACTIVITY>
64.58100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE

$$$$