Mrv0541 03301523122D          

 22 21  0  0  0  0            999 V2000
   -3.3203   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665   -0.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.2032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809    1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    0.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.2520    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965   -0.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126    1.6391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3788    0.2427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  2  21  -1  22  -1
M  END
> <DATABASE_ID>
M2MDB006330

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C(=O)NCCC(=O)NCCS)C(C)(C)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25N2O6PS/c1-9(12(2,3)8-20-21(17,18)19)11(16)14-5-4-10(15)13-6-7-22/h9,22H,4-8H2,1-3H3,(H,13,15)(H,14,16)(H2,17,18,19)/p-2

> <INCHI_KEY>
NESRCSARAUEVOB-UHFFFAOYSA-L

> <FORMULA>
C12H23N2O6PS

> <MOLECULAR_WEIGHT>
354.36

> <EXACT_MASS>
354.1025418

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96193330911481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.3987030229999996

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.882871854720168

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8603343047633514

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9088975337287136

> <JCHEM_POLAR_SURFACE_AREA>
130.62

> <JCHEM_REFRACTIVITY>
82.5707

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,3-trimethyl-4-(phosphonatooxy)-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24213

> <GENERIC_NAME>
4'-phosphopantetheine

$$$$