5816
  -OEChem-10051719203D

 26 26  0     1  0  0  0  0  0999 V2000
    1.7394   -2.1169   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    1.0781   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    0.5842    0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.0243    0.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -1.1447   -0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2684   -0.6866    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.0193   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.0099   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.9343    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    0.4191   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.5053    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    0.1713    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    2.1013    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.6511    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.4742   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.3931   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.1801   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -1.4598    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    0.5888    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -0.7050    2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -2.4067   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    2.6124   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    1.7346    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    2.8441    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    1.2997   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    0.3259    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  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  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00668

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

> <INCHI_KEY>
UCTWMZQNUQWSLP-VIFPVBQESA-N

> <FORMULA>
C9H13NO3

> <MOLECULAR_WEIGHT>
183.2044

> <EXACT_MASS>
183.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9836706984334503

> <JCHEM_AVERAGE_POLARIZABILITY>
19.035703709071257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.42952928501713206

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652804138341846

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694259402931468

> <JCHEM_PKA_STRONGEST_BASIC>
8.912171883219303

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
49.2303

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$