9307
  -OEChem-04301911363D

 28 28  0     1  0  0  0  0  0999 V2000
    2.5364   -1.5448    0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    0.5504   -0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -1.5535   -1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.5213    0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    1.1683   -0.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918    1.0576    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    0.5850   -0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1316    0.9185    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -0.2593    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    1.9716   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.3878    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.8432   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    0.6635   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -0.9229   -0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -2.5686   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    0.5115    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    2.1145    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.8924   -1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -1.0790    1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    2.8929   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    2.6698   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7950    2.1849   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.9521    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    1.3737   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -2.5255   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -2.2178   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -2.8909   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -3.4231    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00703

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(C[C@H](N)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
PFDUUKDQEHURQC-ZETCQYMHSA-N

> <FORMULA>
C10H13NO4

> <MOLECULAR_WEIGHT>
211.2145

> <EXACT_MASS>
211.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.967169762130823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.09

> <JCHEM_LOGP>
-1.6462719247074558

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.067630231890497

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7533966175828115

> <JCHEM_PKA_STRONGEST_BASIC>
9.330820827231552

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
53.56040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-O-methyldopa

> <JCHEM_VEBER_RULE>
0

$$$$