2309
  -OEChem-10051722003D

 42 43  0     1  0  0  0  0  0999 V2000
    0.5784   -1.9451   -0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937   -2.1628   -1.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864    0.5161   -0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    3.1917   -1.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    0.3572    0.8764 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.7193   -0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8930   -0.1898   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    1.8135    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -2.3671    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    2.3249    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    2.3489    2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -1.8794   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.6953   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.5902    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -3.0139    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250    0.7712    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309   -1.7438    0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    1.3971   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -2.9499    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    2.7495   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    3.7865   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -2.0581    0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    0.1531   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    0.1367   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.1768    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    0.0132    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794   -2.1040    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -3.4578   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424    3.4022    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.8410    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    2.1931   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    1.9852    2.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    3.4436    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    2.0432    2.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -3.1326   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -3.9712    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458    1.2297    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128   -1.7096    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -3.8494    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    3.4887   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    4.7646   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    3.8647    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
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 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09013

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1OC(=C2)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3

> <INCHI_KEY>
ZPQPDBIHYCBNIG-UHFFFAOYSA-N

> <FORMULA>
C16H21NO4

> <MOLECULAR_WEIGHT>
291.347

> <EXACT_MASS>
291.14705816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.01096847938432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(7-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-1-benzofuran-2-yl)ethan-1-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.2309912156666667

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.580672055212787

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.918017317398515

> <JCHEM_PKA_STRONGEST_BASIC>
9.566244451801689

> <JCHEM_POLAR_SURFACE_AREA>
71.7

> <JCHEM_REFRACTIVITY>
79.49690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bentos

> <JCHEM_VEBER_RULE>
0

$$$$