25272413
  -OEChem-10051720143D

 27 28  0     1  0  0  0  0  0999 V2000
    0.1612    2.1085   -0.4375 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -0.1255   -0.7075 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5440    1.7209    0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -2.1377   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -1.4004    1.2961 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3152   -0.6537   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886   -0.9842   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.1958    0.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1449   -0.0605   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.8101    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -2.2529   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    1.3456   -0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -0.2214    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189    0.5440    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668    1.9482    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    1.1749    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    0.1438   -1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -1.5117   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.4613    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -3.2277   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -2.9143    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869   -1.8588    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -2.0995    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.1442    2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -0.8227    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    3.0323    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    1.6637    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB03386

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CNC2=C1C(F)=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1

> <INCHI_KEY>
DEBQMEYEKKWIKC-QMMMGPOBSA-N

> <FORMULA>
C11H11FN2O2

> <MOLECULAR_WEIGHT>
222.2156

> <EXACT_MASS>
222.080455811

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004294680272938001

> <JCHEM_AVERAGE_POLARIZABILITY>
21.048001853841953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.9432492718962817

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.910352989499016

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.184400327974961

> <JCHEM_PKA_STRONGEST_BASIC>
9.363652620658758

> <JCHEM_POLAR_SURFACE_AREA>
79.11000000000001

> <JCHEM_REFRACTIVITY>
56.41920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$