6151
  -OEChem-01281811403D

 36 35  0     1  0  0  0  0  0999 V2000
   -0.7232    1.6321   -0.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.3673    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    3.6548    0.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.1672   -1.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    3.5272   -1.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683   -0.0630    0.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -0.5727    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -1.1525   -0.1054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5525    0.9618    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -0.8655   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -2.6578   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -1.2119    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -0.9114    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -3.2153   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    2.9942   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -0.5856   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -0.6122   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    1.1984    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.3471    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -1.9455   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -0.4262   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -2.8196   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -3.2587    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.7889    2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923   -2.2920    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -1.0406    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -1.5326    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -1.1417    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    0.1339    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -2.5950   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -3.2876   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161   -4.2259   -1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    2.9381   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1102    4.5263   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.4103    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -0.1341    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06797

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(C)C(C)(COC(N)=O)COC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)

> <INCHI_KEY>
LEROTMJVBFSIMP-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.355745261286362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carbamoyloxy)methyl]-2,3-dimethylpentyl carbamate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.214271980333334

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.710415401370756

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.242204067312645

> <JCHEM_POLAR_SURFACE_AREA>
104.64000000000001

> <JCHEM_REFRACTIVITY>
57.5853

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mebutamate

> <JCHEM_VEBER_RULE>
0

$$$$