13017
  -OEChem-02232017463D

 22 22  0     0  0  0  0  0  0999 V2000
    3.1410   -0.2894   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    0.4305    0.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    0.2652   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.1549   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.3150   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -1.4070    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334    1.0590    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920   -0.3563    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.1378    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    0.4182   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -1.8978   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.3109   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    1.3041   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    2.3191   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -1.4050    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185   -2.4028    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    1.7831    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    1.2217    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -0.4633   -0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -0.5272    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    0.7298    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    0.3330    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03559

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)

> <INCHI_KEY>
SWGXDLRCJNEEGZ-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.1842

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2195970002722505e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
14.436237594782273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclohexylformamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.9439595613333335

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.447375199051223

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9012547381859816

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
35.8863

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
1

$$$$