10131000
  -OEChem-03022010283D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.6225    0.5482   -0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -0.2809   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -1.4410    0.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.0572   -0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    1.2730    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -1.2608   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    0.3094    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    1.4749   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326   -0.9844   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868   -0.0761   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368   -0.0351    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    1.2375   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819    1.5620    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    2.3286   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974   -1.8033    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -2.3822   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.4126   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.2511    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783    1.6058   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999    2.4070    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.8689   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249   -0.9108   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -0.4583   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8550   -0.2241    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0003   -0.3800    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    1.7465   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    1.8999    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    1.4032    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    0.9427    2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    2.6054    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    2.2985   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    2.1740   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    3.3420   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.9801    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484   -1.1315    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -2.7610    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -3.2753   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -2.6861   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003   -2.0618   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.2724   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 40  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  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  9  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 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CC(CC(C)(C)N1O)OC(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO3/c1-12(2)7-10(8-13(3,4)14(12)16)17-11(15)9-5-6-9/h9-10,16H,5-8H2,1-4H3

> <INCHI_KEY>
ZWEXEKJLDHNLLA-UHFFFAOYSA-N

> <FORMULA>
C13H23NO3

> <MOLECULAR_WEIGHT>
241.331

> <EXACT_MASS>
241.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.594215812737408e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.923329686063457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.3585583819999991

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.741507719025318

> <JCHEM_PKA_STRONGEST_BASIC>
2.880619448251861

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
64.84700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$