6914579
  -OEChem-10051721113D

 37 37  0     1  0  0  0  0  0999 V2000
    5.4388    0.4215   -0.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -1.2757    1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    2.0496    0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    0.1958   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2695   -0.2458    0.2220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9654    0.3570   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -0.2993    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531   -1.2474   -0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -0.2659    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    0.2988   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4890    0.3667   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.9851   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.3616    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.8921    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8068   -0.2383    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0330    0.3378   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -0.6296    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.2448   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    1.4324   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -2.2825   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -1.0333   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -0.1758    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -1.3788    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3019   -0.1344    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.3449    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    1.3706    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    0.1834   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931    1.4453   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249    0.2479   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8733   -1.2387   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814   -1.5224    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    0.9411   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903   -1.3228   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8996   -0.0798    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9925    0.1597   -1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1037    1.4172   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9434   -0.1286   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07928

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCOC1=O)NC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

> <INCHI_KEY>
JKEJEOJPJVRHMQ-JTQLQIEISA-N

> <FORMULA>
C12H21NO3

> <MOLECULAR_WEIGHT>
227.3

> <EXACT_MASS>
227.152143543

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.961117990077143e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9245395051678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2-oxooxolan-3-yl]octanamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.841035357333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.706474324810552

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3357020592829731

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
60.48990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$