LAE
  Mrv0541 02241213512D          

 18 18  0  0  0  0            999 V2000
   -2.3769   -0.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4632   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -1.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6826   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    0.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3388   -0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  6  0  0  0
  1 18  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08081

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCOC1=O)NC(=O)CC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/t10-/m0/s1

> <INCHI_KEY>
FXCMGCFNLNFLSH-JTQLQIEISA-N

> <FORMULA>
C12H19NO4

> <MOLECULAR_WEIGHT>
241.2836

> <EXACT_MASS>
241.131408101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004250287953274899

> <JCHEM_AVERAGE_POLARIZABILITY>
25.362672035159424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxo-N-[(3S)-2-oxooxolan-3-yl]octanamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.1737519959999998

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.35365296039683

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.371397011002738

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910333054207714

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
61.1831

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08081

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE

$$$$