
  Mrv0541 02231219072D          

 22 21  0  0  0  0            999 V2000
   -1.5344   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    1.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470   -0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    0.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720   -0.1968    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -0.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003606

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)

> <INCHI_KEY>
JDMUPRLRUUMCTL-UHFFFAOYSA-N

> <FORMULA>
C11H23N2O7PS

> <MOLECULAR_WEIGHT>
358.348

> <EXACT_MASS>
358.096358302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.27934848627687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.6568477619999993

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.817068654191102

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7938632272564767

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4571278450461933

> <JCHEM_POLAR_SURFACE_AREA>
145.19

> <JCHEM_REFRACTIVITY>
81.5778

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantetheine 4'-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
