2377
  -OEChem-08281822373D

 43 44  0     0  0  0  0  0  0999 V2000
   -0.4712   -0.6576   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4454    0.4995    0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137    0.1176   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -0.2996   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128   -1.0879   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    0.9189    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -1.1681    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    0.1718    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -1.5294   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    1.2379    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -2.0678    0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -2.7801   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -3.3237    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -3.6799   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.9981   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    1.4265    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3111    1.6515    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9796   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    2.4080    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661    3.1845   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    0.7946   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.6864    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -0.9496    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -0.8875   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -1.7668    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380   -1.6283   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    1.5058    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0099    1.5535   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.0901    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    0.5070    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703   -1.8053    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330   -3.0675   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901   -0.1084    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -4.0241    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -4.6569   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    1.8549   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.8278    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3395    1.3107    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0107    2.2262    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3120    2.3107   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    3.5856   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    2.5678    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    3.9491   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13550

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCCCOC1=CC=CC=C1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3

> <INCHI_KEY>
QSQQPMHPCBLLGX-UHFFFAOYSA-N

> <FORMULA>
C18H23NO

> <MOLECULAR_WEIGHT>
269.388

> <EXACT_MASS>
269.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.3165667485235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(2-benzylphenoxy)butyl](methyl)amine

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.120287572333333

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.541107534186702

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
84.49280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bifemelane

> <JCHEM_VEBER_RULE>
1

$$$$