6992066
  -OEChem-10051719093D

 39 39  0     1  0  0  0  0  0999 V2000
    2.5261    2.7270    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.7522    2.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042    1.9154   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447   -1.2941   -1.5155 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8756    0.4763   -0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    0.5034    0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -1.3086    1.3638 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7977    1.2114    0.7554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5918   -0.4569    0.3825 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7743    0.2702    1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    0.3324    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.4790   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.8210    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    1.9848   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -2.0359    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -0.5831   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -0.1719   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -3.0426   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -1.5899   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -2.8196   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2308    3.4714   -0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    1.9681    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -1.1572   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    0.8496    1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.1947    2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    0.1132   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    1.0671   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638    1.2073    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842   -1.9394    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8114   -0.7417    2.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -1.8996    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -2.2208    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    0.3663    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312   -4.0002   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.4169   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -3.6035   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621    4.1961   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    2.7942   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    4.0126   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
DB00168

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

> <INCHI_KEY>
IAOZJIPTCAWIRG-QWRGUYRKSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02831039760808308

> <JCHEM_AVERAGE_POLARIZABILITY>
29.56238070110503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-2.218210535836386

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17607698877404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5257229983189755

> <JCHEM_PKA_STRONGEST_BASIC>
8.52525108935207

> <JCHEM_POLAR_SURFACE_AREA>
118.71999999999998

> <JCHEM_REFRACTIVITY>
73.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$