DHP
  Mrv0541 02231216402D          

 18 18  0  0  0  0            999 V2000
   -4.2441    0.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    1.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671    1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636   -1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  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  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03064

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCC1=C(O)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO3/c1-2-3-4-5-6-7-8-9-10-11-12(16)14(18)15-13(11)17/h2-10H2,1H3,(H2,15,16,17,18)

> <INCHI_KEY>
LXIDJQZEXUQBGG-UHFFFAOYSA-N

> <FORMULA>
C14H23NO3

> <MOLECULAR_WEIGHT>
253.3373

> <EXACT_MASS>
253.167793607

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998667484675287

> <JCHEM_AVERAGE_POLARIZABILITY>
29.708531862579566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-decyl-4-hydroxy-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.242107868

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.227077049208717

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.86109019548506

> <JCHEM_PKA_STRONGEST_BASIC>
-5.307322925357294

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
71.08489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03064

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Decyl-2,5-Dioxo-4-Hydroxy-3-Pyrroline

$$$$