Mrv0541 02231220532D          
 
 21 20  0  0  1  0            999 V2000
   12.4172   -8.8491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4513   -9.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942   -8.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7388   -8.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350  -10.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8650   -9.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942   -7.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0907   -8.8680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225   -9.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7312  -10.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062  -10.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -9.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810  -10.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810  -10.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1648   -9.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648  -11.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936  -11.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347  -12.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485  -10.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029  -11.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512  -12.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB024110

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1

> <INCHI_KEY>
QSYCTARXWYLMOF-CBAPKCEASA-N

> <FORMULA>
C12H22N2O6S

> <MOLECULAR_WEIGHT>
322.378

> <EXACT_MASS>
322.119857136

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.19738980058426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.8433421346666665

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.048428449605607

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4841267665159372

> <JCHEM_PKA_STRONGEST_BASIC>
-1.990507246594425

> <JCHEM_POLAR_SURFACE_AREA>
135.96

> <JCHEM_REFRACTIVITY>
76.5348

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024110

> <GENERIC_NAME>
D-Pantothenoyl-L-cysteine

$$$$