S10
  Mrv0541 02241214082D          

 15 14  0  0  0  0            999 V2000
   -2.1433   -0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08501

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)NCCCNC(=O)OCC

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

> <INCHI_KEY>
BWWHOVJFNMPUKF-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>
-6.156988570682216e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
23.250040041886454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-{3-[(ethoxycarbonyl)amino]propyl}carbamate

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
0.22740845233333357

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.815265829844819

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.334715704522406

> <JCHEM_POLAR_SURFACE_AREA>
76.66000000000001

> <JCHEM_REFRACTIVITY>
54.366

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08501

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DIETHYL PROPANE-1,3-DIYLBISCARBAMATE

$$$$