Mrv0541 05031423432D          

 14 14  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  8  1  6  0  0  0
  9  3  1  0  0  0  0
  6 10  1  1  0  0  0
  7 11  1  6  0  0  0
  5 12  1  1  0  0  0
  6 13  1  6  0  0  0
  7 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01789

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1

> <INCHI_KEY>
BMZJPVSGERKRHP-ACZMJKKPSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9760612616166475

> <JCHEM_AVERAGE_POLARIZABILITY>
16.37278550853049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-2.2194196293333333

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.791803356923776

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.433428640082356

> <JCHEM_PKA_STRONGEST_BASIC>
8.6103808098836

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
40.67529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01789

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00430

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene

$$$$