Mrv1652307212017032D          

 22 21  0  0  0  0            999 V2000
 9987.1668 9984.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4534 9985.2189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9987.8822 9985.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.5791 9984.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.7544 9984.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7359 9984.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4534 9986.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5976 9984.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0215 9985.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7359 9983.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3109 9985.2189    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9984.3069 9984.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8987 9985.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0264 9984.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.7233 9985.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5923 9985.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.8775 9984.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.1629 9985.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9982.8775 9983.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9981.4482 9984.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.7336 9985.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9980.0189 9984.8070    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  6  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  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  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>
M2MDB000379

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)(COP(O)(O)=O)[C@@H](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)/t9-/m0/s1

> <INCHI_KEY>
JDMUPRLRUUMCTL-VIFPVBQESA-N

> <FORMULA>
C11H23N2O7PS

> <MOLECULAR_WEIGHT>
358.348

> <EXACT_MASS>
358.096358302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34334211347495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R)-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>
6.817068652524538

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7936872917546842

> <JCHEM_PKA_STRONGEST_BASIC>
-2.012116793022482

> <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>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01416

> <GENERIC_NAME>
Pantetheine 4'-phosphate

$$$$