Mrv1652304032019062D          

 21 20  0  0  0  0            999 V2000
    6.5408   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  4  0  0  0
 13  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 19  8  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062554

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(OP(O)(O)=O)C(N=C(O)CCCCCCS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)

> <INCHI_KEY>
JBJSVEVEEGOEBZ-UHFFFAOYSA-N

> <FORMULA>
C11H22NO7PS

> <MOLECULAR_WEIGHT>
343.33

> <EXACT_MASS>
343.085460224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.271356759002416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-hydroxy-7-sulfanylheptylidene)amino]-3-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.2390144692481284

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.9018975137203884

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2915695266794334

> <JCHEM_PKA_STRONGEST_BASIC>
0.3718179882366659

> <JCHEM_POLAR_SURFACE_AREA>
136.65

> <JCHEM_REFRACTIVITY>
78.28639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coenzyme B

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062554

> <GENERIC_NAME>
Coenzyme B

$$$$