Structure #1
  Mrv0541 02241206282D          

 18 17  0  0  0  0            999 V2000
   -4.8908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    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
    2.2539    0.0000    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
   -4.1763    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  1  10   1
M  END
> <DATABASE_ID>
M2MDB000551

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1

> <INCHI_KEY>
WOBXACRJIURDTO-UHFFFAOYSA-O

> <FORMULA>
C9H21NO7P

> <MOLECULAR_WEIGHT>
286.2393

> <EXACT_MASS>
286.105563543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.933196369911713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(formyloxy)-3-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-5.3358847231384114

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579761911929722

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550633573025026

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9835377822086526

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
74.465

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(formyloxy)-3-hydroxypropoxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
