446355
  -OEChem-02282017213D

 26 26  0     1  0  0  0  0  0999 V2000
    2.6049    1.1122   -1.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    1.3843    0.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.4478    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898   -0.7327   -0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.8604    1.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.5290    0.1823 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5998   -0.3442    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -1.6536   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -1.4414   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    0.9105    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    0.7551   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -1.2736   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    1.0781    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -0.0140    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    0.1609   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708   -1.6222   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.5653   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -2.6519   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -2.4359   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.7741    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -0.0864    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.9796    1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -2.1376   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    2.0748    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    1.9189   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.5550    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04256

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1

> <INCHI_KEY>
DNCAZYRLRMTVSF-JTQLQIEISA-N

> <FORMULA>
C10H11NO4

> <MOLECULAR_WEIGHT>
209.1986

> <EXACT_MASS>
209.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.011785699323113

> <JCHEM_AVERAGE_POLARIZABILITY>
20.315520692850992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S)-1-amino-1-carboxyethyl]benzoic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-1.4435377843253272

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.897649541168879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4630714539081853

> <JCHEM_PKA_STRONGEST_BASIC>
8.8949991915916

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
52.33080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$