5287612
  -OEChem-10051719423D

 24 24  0     1  0  0  0  0  0999 V2000
    1.4228    0.1951   -1.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -2.0734    1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345    0.3700   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    2.0898    0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -0.2656   -0.4144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7412   -1.5074   -0.2141 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2568    0.8354    0.6088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7559   -1.1765   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440    0.1315    0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    1.0248    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    0.3764    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -0.5305   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -2.2657   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.5419    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313   -1.9883    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.1303   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674    1.9342    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    1.3403    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -0.4101    1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    2.3386   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346    1.9472    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    0.5884   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.5097    1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    0.5116   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01789

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BMZJPVSGERKRHP-ACZMJKKPSA-N/SDF?record_type=3d

> <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

$$$$