Mrv1909 12241913592D          

 20 19  0  0  0  0            999 V2000
    3.9298    1.0313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2152   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  9  2  1  1  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03738

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCC(=O)N([H])\C=C/S)C(=O)[C@H](O)C(C)(C)CO

> <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>
GVPONLWGQFZYSV-UDIARPCQSA-N

> <FORMULA>
C11H20N2O4S

> <MOLECULAR_WEIGHT>
276.353

> <EXACT_MASS>
276.114377828

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03311184188496163

> <JCHEM_AVERAGE_POLARIZABILITY>
28.751444170511604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-3,3-dimethyl-N-(2-{[(1Z)-2-sulfanylethenyl]carbamoyl}ethyl)butanamide

> <JCHEM_LOGP>
-1.587570335666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.675932838559229

> <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

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03738

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02522

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pantothenoylaminoethenethiol

> <SYNONYMS>
2,4-Dihydroxy-N-[2-(2-mercapto-vinylcarbamoyl)-ethyl]-3,3-dimethyl-butyramide

$$$$