6613
  -OEChem-11271916563D

 32 31  0     1  0  0  0  0  0999 V2000
   -2.7529   -1.6944    0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073    2.8794   -0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.1185   -1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    1.6130   -0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.7907    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.2229    0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.6018    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6583   -0.8196    0.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8103    1.5810    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    1.1325    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.5540   -1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266   -1.4698   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300   -1.7115    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.7251   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    0.6094    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -0.7829    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113    1.2509   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120    1.6730    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    0.4836    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178    2.1340    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818    1.1920    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    1.5361   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191   -0.1275   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.2403   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -0.6646    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -1.8752   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -1.8916    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9057   -2.6688   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919    2.8577   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -0.5520   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -1.1368   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    2.4816   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 26  1  0  0  0  0
  2  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

> <FORMULA>
C9H17NO5

> <MOLECULAR_WEIGHT>
219.235

> <EXACT_MASS>
219.110672659

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.987799216909416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.3553751066666662

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685728183953428

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3547414254714205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632571373

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
51.511100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
racemiccalcium pantothenate

> <JCHEM_VEBER_RULE>
0

$$$$