Mrv1652306031609322D          

 16 15  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
 14  1  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
M  CHG  6   5  -1   6  -1   8  -1   9  -1  11  -1  12  -1
M  END
> <DATABASE_ID>
CHEM045645

> <DATABASE_NAME>
chemdb

> <SMILES>
[O-]P([O-])(=O)CN(CP([O-])([O-])=O)CP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)/p-6

> <INCHI_KEY>
YDONNITUKPKTIG-UHFFFAOYSA-H

> <FORMULA>
C3H6NO9P3

> <MOLECULAR_WEIGHT>
293.004

> <EXACT_MASS>
292.928833251

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.110101780346728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[bis(phosphonomethyl)amino]methyl}phosphonate

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-3.1302878746666662

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.557509880208067

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.080073031394817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31768034024119

> <JCHEM_POLAR_SURFACE_AREA>
192.81

> <JCHEM_REFRACTIVITY>
44.988000000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[bis(phosphonomethyl)amino]methylphosphonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
{[bis(phosphonatomethyl)amino]methyl}phosphonate

$$$$