Mrv1652304202019322D          

 14 13  0  0  0  0            999 V2000
   38.0517  -27.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9007  -26.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3428  -26.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7688  -25.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4747  -26.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3348  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0517  -26.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6176  -25.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6259  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1918  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9088  -26.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7485  -25.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9210  -26.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7688  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112183

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(CO)C(O)C(=O)NCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)

> <INCHI_KEY>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

> <FORMULA>
C9H19NO4

> <MOLECULAR_WEIGHT>
205.2515

> <EXACT_MASS>
205.131408101

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.869166991664237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.7005134243333335

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.016110435805928

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685869948391623

> <JCHEM_PKA_STRONGEST_BASIC>
-2.390706370314997

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
51.8848

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
panthenol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112183

> <GENERIC_NAME>
Pantothenol

$$$$