Mrv0541 02241214512D          

 15 14  0  0  0  0            999 V2000
    2.8885   -1.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    0.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007045

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(CO)C(O)C(=O)NCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)

> <INCHI_KEY>
AMMYIDAXRNSZSJ-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.2502

> <EXACT_MASS>
218.126657074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.2945104186213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.1623177203333332

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.030152124308511

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685473019688413

> <JCHEM_PKA_STRONGEST_BASIC>
-1.77096839756496

> <JCHEM_POLAR_SURFACE_AREA>
112.65000000000002

> <JCHEM_REFRACTIVITY>
53.333299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-carbamoylethyl)-2,4-dihydroxy-3,3-dimethylbutanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-PANTOTHENAMIDE

> <CAS>
7757-97-3

> <SYNONYMS>
Pantothenamide

$$$$