6057
  -OEChem-07102017183D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.7727   -1.6313   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.6351   -0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -1.1584    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    1.4947   -0.2351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    1.0210    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.6553   -0.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3618    0.5774    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.6798    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    1.4373   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -0.7846   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -1.0891    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.0280   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.2353   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.5945    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    2.1089    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.8135   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -1.3512    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.4217   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    2.4737   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    1.4190    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.0754    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    1.6973   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -2.5568   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -1.5339   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  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 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00135

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
OUYCCCASQSFEME-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>
-0.009593146209001091

> <JCHEM_AVERAGE_POLARIZABILITY>
18.115446526423174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.4885940366836234

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792157836784154

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9998472511533614

> <JCHEM_PKA_STRONGEST_BASIC>
9.185299922384795

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
47.0972

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

$$$$