Mrv0541 06191319262D          
 
 39 41  0  0  0  0            999 V2000
   13.2180  -12.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9291  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6820  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1042  -12.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6820  -13.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5682  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572  -11.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7015  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4126  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1656  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1656  -10.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4126  -10.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7015  -11.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4651  -11.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3318  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207  -11.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9096  -10.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567  -11.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567  -11.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9096  -12.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931  -13.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1461  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931  -14.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572  -13.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5682  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -13.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2793  -14.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -14.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7434  -14.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7434  -13.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9904  -13.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08909

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(CCCC1=CC=CC=C1)OCC(COC(=O)CCCC1=CC=CC=C1)OC(=O)CCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O6/c34-31(22-10-19-27-13-4-1-5-14-27)37-25-30(39-33(36)24-12-21-29-17-8-3-9-18-29)26-38-32(35)23-11-20-28-15-6-2-7-16-28/h1-9,13-18,30H,10-12,19-26H2

> <INCHI_KEY>
ZSDBFLMJVAGKOU-UHFFFAOYSA-N

> <FORMULA>
C33H38O6

> <MOLECULAR_WEIGHT>
530.6512

> <EXACT_MASS>
530.266838948

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
60.15747093111873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(4-phenylbutanoyl)oxy]propan-2-yl 4-phenylbutanoate

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
7.654793657333334

> <ALOGPS_LOGS>
-7.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565989317187939

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
149.74229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08909

> <SECONDARY_ACCESSION_NUMBERS>
DB06170

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Glycerol phenylbutyrate

> <SYNONYMS>
Glycerol phenylbutyrate; Glyceryl Tri-4-Phenylbutyrate; GPB; GT4P

> <PRODUCTS>
Ravicti

$$$$