4886
  -OEChem-10051722103D

 48 49  0     0  0  0  0  0  0999 V2000
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   -0.5406   -1.5780   -0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8889    0.5531    0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -0.4592   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    1.8754    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    0.5719   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1236   -0.4518    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8901    1.8276    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976   -0.5407    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.5325   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.3850   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7059    0.7928    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    0.4281   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853    2.1108   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   -0.6045   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -1.9692    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -0.9923    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.4082   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -1.7728    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5459    2.4930    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9061   -0.2505   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -1.4628   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    2.6252    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    2.1841   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6760    0.5047   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756    1.5222   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970   -1.1621   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0412   -0.7460    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7990    1.6114    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3915    2.7954    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -1.5282   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -0.4354    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -0.6963   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    0.4516   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367   -0.0162    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    0.8548    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2475   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    0.3033   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    2.9116   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    2.0298   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -0.1604   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -2.5780    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.1781   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -2.2302    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3199    1.7274    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9448    3.4389    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391    2.6158    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
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 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09345

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3

> <INCHI_KEY>
DQKXQSGTHWVTAD-UHFFFAOYSA-N

> <FORMULA>
C17H27NO3

> <MOLECULAR_WEIGHT>
293.407

> <EXACT_MASS>
293.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.11451009745457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-butoxyphenoxy)propyl]morpholine

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.8419061089999995

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.062880506816286

> <JCHEM_POLAR_SURFACE_AREA>
30.93

> <JCHEM_REFRACTIVITY>
84.817

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pramoxine

> <JCHEM_VEBER_RULE>
1

$$$$