11401421
  -OEChem-10051720243D

 21 21  0     1  0  0  0  0  0999 V2000
   -2.4354    2.3803   -0.0284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519   -0.3033   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -0.3744   -1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477    1.0883   -0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    0.0422    1.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.5404    0.5714 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3419   -0.4694    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    0.7695    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -1.6423    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    0.8353    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.5766   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -0.3378   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.1286   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -1.5842    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    1.6871    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -2.6149    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -2.4988   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -0.4161    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.0290    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842   -1.2130   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    0.1082   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  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
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03898

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
FLZDFFKRJPLFGS-ZETCQYMHSA-N

> <FORMULA>
C8H8ClNO3

> <MOLECULAR_WEIGHT>
201.607

> <EXACT_MASS>
201.019270834

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.18075381399637103

> <JCHEM_AVERAGE_POLARIZABILITY>
18.357932547832576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-1.1734845058174224

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.79064238540702

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2771895219820601

> <JCHEM_PKA_STRONGEST_BASIC>
8.672698587778934

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.147000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$