23573
  -OEChem-10051722053D

 47 49  0     1  0  0  0  0  0999 V2000
   -0.1922    0.6473    1.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    1.6871    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478    0.0503   -0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4776    1.3081    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    0.2507   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    0.9723    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    0.8869   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -1.4226    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    0.8814    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    2.8097    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    0.7543    2.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -0.1554   -1.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    1.2950   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    1.6858   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -2.0621   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -2.1248    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    0.1614   -2.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910    0.8816   -1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -3.4064   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -3.4690    1.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -4.1097    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    2.4782   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.5649   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    1.9312   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    1.3142    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114   -0.1393    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    3.0165    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    3.2112    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    3.3684    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -0.3183    2.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.8759    3.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    1.2546    2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.7074   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    1.8598    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856    1.2520   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    2.7145   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -1.5565   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -1.6593    2.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -0.1502   -3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0063    1.1232   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -3.9070   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -4.0173    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    0.7302    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078   -5.1567    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.0734   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5974    2.4682   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    3.5225   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  2 43  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
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 10 29  1  0  0  0  0
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 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
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 19 21  2  0  0  0  0
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 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09190

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C)CCCC1(OC(C)(C)C2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3

> <INCHI_KEY>
LJBBMCNHIUJBDU-UHFFFAOYSA-N

> <FORMULA>
C20H25NO

> <MOLECULAR_WEIGHT>
295.426

> <EXACT_MASS>
295.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.98199146908769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(3,3-dimethyl-1-phenyl-1,3-dihydro-2-benzofuran-1-yl)propyl](methyl)amine

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.079609837333333

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.53921141479596

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
91.84450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talopram

> <JCHEM_VEBER_RULE>
1

$$$$