2998
  -OEChem-10061700133D

 48 48  0     0  0  0  0  0  0999 V2000
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   -5.8110   -1.8138    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437    2.0967   -0.1439 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -0.0269   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055    0.8413    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    0.1133    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.6453   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312   -0.8284    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    1.4782    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028   -0.7191    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    1.3328   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5004   -1.6284    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4875    2.1470   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    1.0928   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -0.1649   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.3714    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -1.1442   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151    0.3920    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0077   -0.8658    1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -2.5721   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.0770   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.2335   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.6072    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.8964    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924    1.1508    0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -0.1129    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203   -0.4153   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.9232   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -1.8627    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -0.5874   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    1.1725    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    2.5391    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630    0.3163    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847   -0.9847    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3998   -1.5351    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655   -1.3659   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1839   -2.6762    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467    2.6385    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    2.0392   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    3.1467   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -0.3238   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305    2.3468    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752    0.6223    2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9105   -1.9121   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCC(=O)NCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)

> <INCHI_KEY>
RGOVYLWUIBMPGK-UHFFFAOYSA-N

> <FORMULA>
C17H27NO3

> <MOLECULAR_WEIGHT>
293.4012

> <EXACT_MASS>
293.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011770524788644798

> <JCHEM_AVERAGE_POLARIZABILITY>
35.074806087574814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.8245721046666663

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.951998651090193

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.928691692897024

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4198503157728308

> <JCHEM_POLAR_SURFACE_AREA>
58.559999999999995

> <JCHEM_REFRACTIVITY>
84.65220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$