6926992
  -OEChem-10051720353D

 24 24  0     1  0  0  0  0  0999 V2000
    2.4736   -1.9564    0.6545 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -1.6075    0.5075 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.1785   -1.6950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.0315   -0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256    1.1049    0.2860 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3833    0.6410   -0.1877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3689    1.0184    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    0.7358    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -0.5020    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    1.7211   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -0.8646   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -0.7619    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.4614   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719    0.2197   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    1.2067   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.4893    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    2.0855    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4542    0.9024   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383    2.1199    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002    0.6404    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -1.2718    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    2.6901   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    2.2345   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3189    0.7572   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB04436

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
VIIAUOZUUGXERI-ZETCQYMHSA-N

> <FORMULA>
C9H10FNO3

> <MOLECULAR_WEIGHT>
199.179

> <EXACT_MASS>
199.064471396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.048493687844010314

> <JCHEM_AVERAGE_POLARIZABILITY>
18.280252731135832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-1.3460472679991016

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.371135481821275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5659342507540335

> <JCHEM_PKA_STRONGEST_BASIC>
9.483018939587357

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
47.31360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$