Mrv0541 02231219432D          

 18 17  0  0  0  0            999 V2000
   20.0895  -10.5683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6592   -9.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157  -10.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3736  -11.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2316  -11.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882  -10.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9461  -10.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6592  -10.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3751  -10.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2302  -10.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6606  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5171  -10.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5322   -9.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572  -11.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3736  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2316  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000501

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)

> <INCHI_KEY>
ZNXZGRMVNNHPCA-UHFFFAOYSA-N

> <FORMULA>
C11H22N2O4S

> <MOLECULAR_WEIGHT>
278.368

> <EXACT_MASS>
278.130027892

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.325792366237085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.533281730666666

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.686866109838594

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.070383475916273

> <JCHEM_PKA_STRONGEST_BASIC>
-1.456863260440663

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
70.70490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantetheine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB03426

> <GENERIC_NAME>
Pantetheine

$$$$