38853
  -OEChem-03232113393D

 28 28  0     1  0  0  0  0  0999 V2000
   -1.5314    1.0921    1.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    1.9338   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    2.0227   -0.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1025   -0.1380    0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -0.6341   -0.7280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -0.4643   -0.0901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2065   -0.7450   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.5791   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -1.4665    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417    0.9682    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    0.6562   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -1.6662   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.8091   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1870   -1.5132    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.2756    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -1.7611   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.0800   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -2.4992    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -1.2895    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -1.4004    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622   -0.5314   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -1.5811   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    1.5035   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -2.6350   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039   -2.3667    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    2.0215    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    1.9468   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -0.9909    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  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  9  1  0  0  0  0
  6 10  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 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00968

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

> <INCHI_KEY>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <FORMULA>
C10H13NO4

> <MOLECULAR_WEIGHT>
211.2145

> <EXACT_MASS>
211.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9816654237768809

> <JCHEM_AVERAGE_POLARIZABILITY>
20.73358916638329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-1.3594803166154474

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.136101334364048

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286926215142575

> <JCHEM_PKA_STRONGEST_BASIC>
9.847735184725035

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
53.791399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldopa

> <JCHEM_VEBER_RULE>
0

$$$$