Mrv0541 02231217222D          

 12 11  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545    1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    2.2359    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1394    0.6753    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0881    0.8769    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  3   7  -1   8  -1   9  -1
M  END
> <DATABASE_ID>
DB04031

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CO[V](O)([O-])([O-])[O-])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6NO3.H2O.3O.V/c4-2(1-5)3(6)7;;;;;/h2H,1,4H2,(H,6,7);1H2;;;;/q-1;;3*-1;+2/p-1/t2-;;;;;/m0...../s1

> <INCHI_KEY>
SYKYEBJDHHGBFL-PUAMRSTPSA-M

> <FORMULA>
C3H7NO7V

> <MOLECULAR_WEIGHT>
220.0317

> <EXACT_MASS>
219.966215258

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.17313413195005845

> <JCHEM_AVERAGE_POLARIZABILITY>
15.654104967160013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-amino-2-carboxyethoxy](hydroxy)vanadiumtris(olate)

> <ALOGPS_LOGP>
-2.53

> <JCHEM_LOGP>
-5.8255355749019575

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2462232986890744

> <JCHEM_PKA_STRONGEST_BASIC>
7.679059263264792

> <JCHEM_POLAR_SURFACE_AREA>
161.96

> <JCHEM_REFRACTIVITY>
27.719900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04031

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02982

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Serine vanadate

$$$$