6950577
  -OEChem-12072113193D

 24 24  0     1  0  0  0  0  0999 V2000
    2.8150   -1.9793    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -1.6078    0.5679 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9299   -1.1716   -1.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045    1.1061    0.4131 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0882    0.6429   -0.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0202    1.0158    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.7336    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.5058    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.7195   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888   -0.8617   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -0.7665    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    1.4590   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.2160   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394    1.2116   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880    0.4839    1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    2.0821    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    0.9065   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    2.1205    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    0.6389    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -1.2726    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    2.6895   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    2.2236   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.0255   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108   -1.9850    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB03552

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
JZKXXXDKRQWDET-QMMMGPOBSA-N

> <FORMULA>
C9H11NO3

> <MOLECULAR_WEIGHT>
181.1885

> <EXACT_MASS>
181.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01068779128643782

> <JCHEM_AVERAGE_POLARIZABILITY>
18.061506012907508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-1.4885992058454256

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.753488892788807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.002030221886422

> <JCHEM_PKA_STRONGEST_BASIC>
9.135851491966235

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
0

$$$$