Mrv1718005221821022D          

 16 15  0  0  0  0            999 V2000
    0.7215    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    1.0437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4408   -1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    1.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -1.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4 14  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
  3 11  1  6  0  0  0
 12  2  1  0  0  0  0
 13  2  1  0  0  0  0
 14 16  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14044

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO)[C@@H](O)C(=O)NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1

> <INCHI_KEY>
SBBDHANTMHIRGW-QMMMGPOBSA-N

> <FORMULA>
C10H19NO5

> <MOLECULAR_WEIGHT>
233.264

> <EXACT_MASS>
233.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.924994111349793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.0667139016666667

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685840025969348

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.374685944735628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786005262500317

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
56.2661

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hopantenic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hopantenic acid

> <SYNONYMS>
Acide hopantenique; Acido hopantenico; Acidum hopantenicum; D-Homopantothenic acid; Hopantenic acid; Hopanteninsaeure; N-pantoyl-GABA; Pantocalcin

> <SALTS>
Calcium hopantenate

$$$$