170345
  -OEChem-10061700063D

 31 31  0     1  0  0  0  0  0999 V2000
   -1.5985   -1.0922   -0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -0.5211    1.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586   -1.2040    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.4554   -0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138    1.8783   -0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    1.9382    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    1.1878   -0.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3427    1.2954    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -0.2194    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    0.3339    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1210    1.6799   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266   -0.2595    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    1.0866   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.1169   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -2.4684   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -3.2968   -1.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    2.0056    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    2.9776   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    1.1396   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    0.0451    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    2.4324   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.4266   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    2.8336   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    1.3886   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.5861    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -2.7965   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -4.3570   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232   -3.1749   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -2.9672   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7766   -1.3382    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -0.0725   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/t8-/m0/s1

> <INCHI_KEY>
NULMGOSOSZBEQL-QMMMGPOBSA-N

> <FORMULA>
C11H15NO4

> <MOLECULAR_WEIGHT>
225.244

> <EXACT_MASS>
225.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.268661369811873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.9731864203333334

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.73515743076273

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28738351773303

> <JCHEM_PKA_STRONGEST_BASIC>
6.970802841134807

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
58.59580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etilevodopa

> <JCHEM_VEBER_RULE>
0

$$$$