Mrv0541 02231217092D          

 18 17  0  0  1  0            999 V2000
    5.8224    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    1.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    1.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089    1.7351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3714    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2536    3.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518    2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    2.8579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03738

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)N\C=C\S

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5+/t9-/m0/s1

> <INCHI_KEY>
InChIKey=GVPONLWGQFZYSV-CYNONHLPSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.68580249942396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
276.114377828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N2O4S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-1.587570335666666

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
276.353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.67593283855923

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.465422196170163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632486214

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
70.12030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(2-{[(E)-2-sulfanylethenyl]carbamoyl}ethyl)butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pantothenoylaminoethenethiol

$$$$