4086
  -OEChem-10051719233D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.8128    0.5571   -2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -2.7018   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    1.8129    0.8126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    0.6119   -0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.8497   -0.6387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6358    0.1605    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -0.0481    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    0.3906   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -1.5613    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3623    0.4828    0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7579    1.3279    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.9570   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -1.3804   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.9047    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743   -0.4495    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    1.9380   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    0.3570    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -0.9155    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972    0.1889    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    1.6227    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901   -2.0389    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -1.8431   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -2.0051    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    1.5668    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293    0.0221    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163    0.2710   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    2.3840    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -1.6867   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    0.8196   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -0.7863    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -3.2019   -0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    1.3463    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  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 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3

> <INCHI_KEY>
LMOINURANNBYCM-UHFFFAOYSA-N

> <FORMULA>
C11H17NO3

> <MOLECULAR_WEIGHT>
211.2576

> <EXACT_MASS>
211.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832254544602926

> <JCHEM_AVERAGE_POLARIZABILITY>
23.117284879961375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
0.21496194252848475

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.627070956773537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.841109366566029

> <JCHEM_PKA_STRONGEST_BASIC>
9.697472368974447

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.397700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$