164739
  -OEChem-10051720503D

 26 26  0     1  0  0  0  0  0999 V2000
    2.1936   -0.6746    1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.8727   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -0.7604   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.8030   -0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    0.3703    0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5752    0.4590   -0.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2511    0.0703    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.8559   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.1201    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.2469    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    0.8436   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.5233   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -0.4781   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.3015    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.2477   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -1.0929   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7844   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.6998   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    2.1481    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.0802    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.7005    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.9252   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -2.5549   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -0.4926    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    2.7140   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    0.0794   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  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
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06707

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1

> <INCHI_KEY>
GEFQWZLICWMTKF-CDUCUWFYSA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9835041754752597

> <JCHEM_AVERAGE_POLARIZABILITY>
18.81379935913053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S)-2-amino-1-hydroxypropyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.3926740433633575

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.644189234168069

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.634195892778244

> <JCHEM_PKA_STRONGEST_BASIC>
8.955819334444788

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
48.8745

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$