2749
  -OEChem-10051719313D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.6120    2.3795   -0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    1.8780    0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    1.0753   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.3660    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277   -0.1784   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.1847    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    0.0949   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.0881    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -0.4474    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    0.0456    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799   -1.2161    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.4773   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.9502    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879   -0.4606    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -2.9131   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.4479    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    0.2801   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761   -1.2612   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -1.2680    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    0.2694    2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    1.1757   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -0.3596   -2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8917   -0.3713    2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    1.1684    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.5432   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -0.1766    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -2.0714    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -0.6193   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -3.4374    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -3.4186   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -3.0149   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    2.6588    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01188

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=O)N(O)C(=C1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3

> <INCHI_KEY>
SCKYRAXSEDYPSA-UHFFFAOYSA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.2689

> <EXACT_MASS>
207.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.589883739434734

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12587927974971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-cyclohexyl-1-hydroxy-4-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.216589469333334

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.842140564132407

> <JCHEM_PKA_STRONGEST_BASIC>
-6.194129902384247

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
60.907399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$