446501
  -OEChem-10051721123D

 32 32  0     1  0  0  0  0  0999 V2000
   -1.4804   -1.3958   -0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767    2.0096   -1.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    0.8578    0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -0.7972    2.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    1.4130    2.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -2.6648   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    0.7975    0.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    0.0374   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -0.2391   -0.8720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7968    0.3409    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.0129   -1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.5934    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    0.5428   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    0.2399   -1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872    0.9133   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    0.4036    1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -2.5461   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416   -3.6717    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    3.1787   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.4346   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -0.2442   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.8303    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    0.1981   -2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    1.0177    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    0.7614   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -3.8185    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -3.4553    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -4.5925    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    3.9749   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    3.5016    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    2.9816   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -0.7469    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07957

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DWYLZBJDRMVVPU-SNVBAGLBSA-N/SDF?record_type=3d

> <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

$$$$