Mrv0541 05041410282D          

 24 23  0  0  1  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 H   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
  7  1  1  6  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
  8 14  1  6  0  0  0
 14 10  2  0  0  0  0
  9 15  1  4  0  0  0
 10 16  1  4  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
  7 23  1  1  0  0  0
  8 24  1  6  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
DB01868

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(N=C([O-])CCCC[C@]([H])(N=C(O)CN)C(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/t7-,8-/m0/s1

> <INCHI_KEY>
DREJXTKPUGMERN-YUMQZZPRSA-M

> <FORMULA>
C11H21N3O7P

> <MOLECULAR_WEIGHT>
338.2741

> <EXACT_MASS>
338.111711553

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3246215271621027

> <JCHEM_AVERAGE_POLARIZABILITY>
30.81583373477689

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-[(2-amino-1-hydroxyethylidene)amino]-6-carboxy-N-[(1S)-1-phosphonoethyl]hexanimidate

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.124081037445358

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.405438201617193

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5791511521784463

> <JCHEM_PKA_STRONGEST_BASIC>
9.355201085811848

> <JCHEM_POLAR_SURFACE_AREA>
188.85999999999996

> <JCHEM_REFRACTIVITY>
86.9314

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01868

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glycyl-L-a-Aminopimelyl-E-(D-2-Aminoethyl)Phosphonate

$$$$