Mrv1572004221605262D          

 25 24  0  0  1  0            999 V2000
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -4.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -4.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -4.2502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000   -4.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -3.5357    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -4.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 17 19  1  1  0  0  0
 23 16  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  2  0  0  0  0
 24 23  1  0  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019117

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1CCCCC1.NC1CCCCC1.[H][C@@](O)(CO)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H13N.C3H9O6P/c2*7-6-4-2-1-3-5-6;4-1-3(5)2-9-10(6,7)8/h2*6H,1-5,7H2;3-5H,1-2H2,(H2,6,7,8)/t;;3-/m..1/s1

> <INCHI_KEY>
FWIDSLORBURWJY-CFMHHUGTSA-N

> <FORMULA>
C15H35N2O6P

> <MOLECULAR_WEIGHT>
370.427

> <EXACT_MASS>
370.223273853

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
13.453796443525878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2,3-dihydroxypropoxy]phosphonic acid; bis(cyclohexanamine)

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.9625800539999998

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.533552281214722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5077547010974532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968964717967575

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
31.389

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phosphoglycerol; bis(cyclohexylamine)

> <JCHEM_VEBER_RULE>
0

> <NAME>
sn-Glycerol 3-phosphate bis(cyclohexylammonium)

> <CAS>
29849-82-9

$$$$