2576
  -OEChem-10051719143D

 42 41  0     1  0  0  0  0  0999 V2000
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    2.1598    0.0155    1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    2.6525   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.1975   -0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412    3.6255    0.4762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.9350    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5139   -2.1605   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.6056    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    0.2875   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -1.2006    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -3.4877    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -4.6246   -0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.0362    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5421   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    2.5777   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    2.0514    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -0.0053   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7551   -1.9396   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -2.2964   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4689    0.2713    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.4419    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.5039   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.0549   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -0.3169    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -2.0043    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -1.4838    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -3.4114    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8384   -5.5630   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379    0.0797    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.1672   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    2.5663   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    2.4358    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.3224    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    0.4222   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -1.0931   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2218   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    3.5137    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    4.5436    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
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  5 34  1  0  0  0  0
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  6 42  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8 12  1  0  0  0  0
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 15 33  1  0  0  0  0
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 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(C)(COC(N)=O)COC(=O)NC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)

> <INCHI_KEY>
OFZCIYFFPZCNJE-UHFFFAOYSA-N

> <FORMULA>
C12H24N2O4

> <MOLECULAR_WEIGHT>
260.33

> <EXACT_MASS>
260.173607266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.15056062749634e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
28.771920917945785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(carbamoyloxy)methyl]-2-methylpentyl N-(propan-2-yl)carbamate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.9243119289999993

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561383387346432

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.057489105445953

> <JCHEM_POLAR_SURFACE_AREA>
90.64999999999999

> <JCHEM_REFRACTIVITY>
67.10079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$