3246941
  -OEChem-10051721183D

 48 48  0     1  0  0  0  0  0999 V2000
   -4.3372   -0.7699    0.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -2.4540   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.2584    1.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5650   -1.0716   -1.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863   -1.7452    0.1877 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    1.7325    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1422    2.6215   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    0.8080   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    3.5643   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.1281    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -1.0194   -0.3202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3050    2.8916   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1241   -1.1262    1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -1.8519   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -1.2099   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    3.8788    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -2.0865    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -0.6482    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -2.5873    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -1.7113   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    3.1712    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    2.3551    1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273    1.1271    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.9909   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9946    3.2220   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    0.2231   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.4218   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    4.2633    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630    4.1718   -1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705   -0.6752    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028    0.4734    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878   -0.1041   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    2.1676   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    2.3268    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   -1.7341    2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.5988    1.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   -2.8939   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -1.8576   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.3384   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -1.9167   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    4.4045   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    4.6352    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -2.3313    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -3.5875   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -2.7021    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    2.4245   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    3.8931    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4342    2.6684    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1

> <INCHI_KEY>
PHSRRHGYXQCRPU-AWEZNQCLSA-N

> <FORMULA>
C16H27NO4

> <MOLECULAR_WEIGHT>
297.3899

> <EXACT_MASS>
297.194008357

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004394673002115322

> <JCHEM_AVERAGE_POLARIZABILITY>
34.110030766528105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.952026656

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.299492059520002

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.356882526978874

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9103330544130386

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
79.58709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$