50259
  -OEChem-05212113593D

 40 40  0     1  0  0  0  0  0999 V2000
   -1.6134    2.4165    0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    1.2297    1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    1.0436    0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.6278    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -0.3934   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407    0.9826   -0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1895    0.9837   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808   -0.2719   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4167   -2.0748    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    0.3060    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    2.1161   -0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    0.3057   -0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -1.0030   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.6162   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    0.5660    0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609   -0.8865    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -3.0762   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4630   -0.5878   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -1.1660   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    1.1803    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    2.0101   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    0.5027   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252   -0.4062    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    0.7579   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -0.9254   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -2.7758    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -2.3421    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -2.2286    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    0.1518    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    1.3682    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    0.0497    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    2.2725   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    1.9552   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543    3.0693   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -1.6281   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1422   -1.3123    0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -3.2648   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -3.4532   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -3.6598   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    2.4459    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15946

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1=CC(C)=CC(=O)N1O)CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3

> <INCHI_KEY>
OIQJEQLSYJSNDS-UHFFFAOYSA-N

> <FORMULA>
C14H23NO2

> <MOLECULAR_WEIGHT>
237.343

> <EXACT_MASS>
237.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5735418265757288

> <JCHEM_AVERAGE_POLARIZABILITY>
27.686540300669684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.1894278583333335

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.871311347336972

> <JCHEM_PKA_STRONGEST_BASIC>
-6.3542884166751445

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
71.8103

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-ephedrine

> <JCHEM_VEBER_RULE>
0

$$$$