 
  Mrv0541 02241222062D          
 
 14 14  0  0  1  0            999 V2000
   18.8444   -9.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1361   -9.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4243   -9.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7154   -9.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0036   -9.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1706   -9.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663   -9.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3392   -9.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663  -10.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4226  -10.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9353  -10.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7506  -10.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1635  -10.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6035   -9.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3 10  1  6  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000487

> <DATABASE_NAME>
M2MDB

> <SMILES>
N[C@H](COP(O)(O)=O)CC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1

> <INCHI_KEY>
CWNDERHTHMWBSI-YFKPBYRVSA-N

> <FORMULA>
C6H12N3O4P

> <MOLECULAR_WEIGHT>
221.1509

> <EXACT_MASS>
221.056542399

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.40789171621973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-3-(1H-imidazol-4-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-2.9241371802886

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.733002703308064

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5852216576798401

> <JCHEM_PKA_STRONGEST_BASIC>
9.668584795241904

> <JCHEM_POLAR_SURFACE_AREA>
121.46

> <JCHEM_REFRACTIVITY>
48.498799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-histidinol phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
