4737
  -OEChem-10051719123D

 34 34  0     1  0  0  0  0  0999 V2000
    1.5139   -1.9596    1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.6418   -2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    2.3402    0.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.2218    1.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    1.5216   -0.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -0.5577   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -0.0959    0.7193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2662    0.2412   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.8355   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -0.8610    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    0.5591   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -1.1806    1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    0.7658    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -2.3830   -1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    1.4315    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    1.1504   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    0.8069    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335   -0.6355   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551    1.0177   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.6607   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -2.6381   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223   -0.7888    2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -1.4957    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -2.0633    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    1.6384    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471    0.0055    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -1.6575   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -2.7188   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -3.2559   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827    0.0891    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    2.3469   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    1.9414   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9908    0.2898   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    1.5188    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00312

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
WEXRUCMBJFQVBZ-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O3

> <MOLECULAR_WEIGHT>
226.2722

> <EXACT_MASS>
226.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2480307952655508

> <JCHEM_AVERAGE_POLARIZABILITY>
23.407281054349895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.8932512466666667

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.151888243105622

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.482022727708522

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
58.00289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$