4064
  -OEChem-10051719133D

 33 32  0     0  0  0  0  0  0999 V2000
   -1.0003    1.2350   -0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -0.2695    0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    2.9734    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.5360   -1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    3.2052   -1.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    0.4889    0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.0016    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.7091   -0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.4124    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -0.9098   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -1.8256    1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -1.8903    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -2.5406   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    2.5096   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -0.1421   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.1440   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370   -2.6976   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    0.3469    1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    0.8947    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4139   -1.9190   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -0.3486   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -1.3777    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -2.8467    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -1.8917    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.9244    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -2.5166    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176   -3.5283   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032   -1.9247   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -2.6652   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318    2.7769   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    4.1685   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577    0.7968    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.6667    0.2413 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 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  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 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  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
M  END
> <DATABASE_ID>
DB00371

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)

> <INCHI_KEY>
NPPQSCRMBWNHMW-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.2502

> <EXACT_MASS>
218.126657074

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.072526078819103e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
22.652945499653217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.9272528839999998

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.63114431855761

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.17169683721911

> <JCHEM_POLAR_SURFACE_AREA>
104.64

> <JCHEM_REFRACTIVITY>
53.03669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$