295941
  -OEChem-10051721223D

 33 32  0     0  0  0  0  0  0999 V2000
   -3.7918    0.7572    0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    0.7580   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -1.3496   -0.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -1.3544    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.1350   -0.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    0.1315    0.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.5382   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -0.7008   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -0.7077    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -0.2567   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436   -0.2595    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1890    0.4853    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    0.4872   -0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649    1.7035    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    1.7092   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -2.1910    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -2.1907   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -0.0496   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.3678   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -0.0595    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -1.3792    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    1.0688   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    1.0673    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -0.3728    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    0.2566   -0.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295    0.2525    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177   -0.3666   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4238    1.9558    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    2.5747    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364    1.5301    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    1.9675   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.5763   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    1.5367   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08501

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$