Mrv0541 05041400082D          

 24 24  0  0  1  0            999 V2000
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5945    0.4337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    1.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    0.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    1.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    1.6236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    0.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    1.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  1  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
  4 12  1  1  0  0  0
 13  3  1  0  0  0  0
 14  6  2  0  0  0  0
  7 15  1  6  0  0  0
 16  8  2  0  0  0  0
 17  8  1  0  0  0  0
 10 18  1  6  0  0  0
 19  5  1  0  0  0  0
 19  9  1  0  0  0  0
 20  6  1  0  0  0  0
  9 20  1  6  0  0  0
  4 21  1  1  0  0  0
  5 22  1  6  0  0  0
  7 23  1  1  0  0  0
  9 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03371

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CCC(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]1(O)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-5,7,9,13,15,18H,1-3,12H2,(H,16,17)/t4-,5+,7+,9+,10+/m0/s1

> <INCHI_KEY>
DAZJIIGIBQQBAL-WLUSSPCKSA-N

> <FORMULA>
C10H16FNO8

> <MOLECULAR_WEIGHT>
297.2343

> <EXACT_MASS>
297.085994698

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.046510596455073126

> <JCHEM_AVERAGE_POLARIZABILITY>
26.171163879222696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(2R,3S,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-4.261793973597149

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.340699642219471

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6851850332307023

> <JCHEM_PKA_STRONGEST_BASIC>
9.540940632751964

> <JCHEM_POLAR_SURFACE_AREA>
159.54

> <JCHEM_REFRACTIVITY>
57.842800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03371

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Modified Ribosylated Glutamyl Ester

$$$$