OEV
  Mrv0541 02241214012D          

 24 24  0  0  0  0            999 V2000
   -2.2001    0.1570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4855    0.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -0.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4855   -1.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -1.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9146   -1.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -0.6680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3436   -1.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436    1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -1.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 21  1  6  0  0  0
  2 13  1  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  6  0  0  0
  3 22  1  1  0  0  0
  5  3  1  0  0  0  0
  5 23  1  6  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  7  8  1  6  0  0  0
  9 12  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12  1  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08321

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1

> <INCHI_KEY>
UPZUHYMBTUUPML-KBXIAJHMSA-N

> <FORMULA>
C15H29NO4

> <MOLECULAR_WEIGHT>
287.3951

> <EXACT_MASS>
287.209658421

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9668998428434229

> <JCHEM_AVERAGE_POLARIZABILITY>
33.587642653860414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.3963382919999996

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.90259349214474

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.830467917290129

> <JCHEM_PKA_STRONGEST_BASIC>
8.465573298813164

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
78.935

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08321

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

$$$$