54676715
  -OEChem-10051720083D

 41 41  0     0  0  0  0  0  0999 V2000
   -3.5680    0.9001    2.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295   -1.1722   -2.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    2.6975   -0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.9267   -1.4230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -0.3156    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814   -1.3918    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224   -0.6332   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -1.0191    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    0.4198    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -2.1140    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.0743   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -1.7702    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723    1.1994   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -0.5126    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.6216    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    0.8487   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -0.3338   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323    1.5746   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    0.6440    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -0.1845    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -1.5242   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -2.3498    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -1.5911    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -0.7827   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -0.8618    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.0685    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.5476    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    1.3831   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -3.0485    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -2.3130   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -0.8571    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -0.1025   -1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -2.5989    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -1.6975    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    1.3953    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259    2.1240   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4218    0.6762   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1528    1.6667   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415   -0.0539   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    1.3298   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    1.8049    2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 41  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03064

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$