3762
  -OEChem-12131914013D

 38 38  0     1  0  0  0  0  0999 V2000
   -1.0291    0.6132    2.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -2.0850   -0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.1895   -0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    0.3099   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    0.4809   -0.3778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7267   -0.0676    0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2996    1.9634   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -1.0819    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -0.0012    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641    2.5081   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619   -1.9587   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680   -1.2209    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.0829   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    1.1385    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.0225   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    1.1988    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    0.1183   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.0595   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -1.1278    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.0901   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    2.5854    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    0.8992    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -1.4586    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    3.5317   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.9005   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    2.5356   -1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833   -2.9622   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.5550   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -2.0983   -1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054   -0.6127    1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -2.2613    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4278   -0.9058   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103   -1.9689   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    1.9917    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540    0.4208    2.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    2.0940    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -2.7825   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1448    1.0512    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  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 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  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 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00221

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(NC(C)C)C(O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3

> <INCHI_KEY>
HUYWAWARQUIQLE-UHFFFAOYSA-N

> <FORMULA>
C13H21NO3

> <MOLECULAR_WEIGHT>
239.3107

> <EXACT_MASS>
239.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.386918103260275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[(propan-2-yl)amino]butyl}benzene-1,2-diol

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.0474800607789256

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.644229308321894

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.005785133925038

> <JCHEM_PKA_STRONGEST_BASIC>
9.011070484304094

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.3405

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoetharine

> <JCHEM_VEBER_RULE>
0

$$$$