XAO
  Mrv0541 02241214172D          

 20 20  0  0  0  0            999 V2000
    0.1452    0.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1452   -0.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    0.5311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5693    1.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.1186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2837   -0.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    0.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 19  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 20  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08740

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1

> <INCHI_KEY>
KGYZGGUJJIVOQX-MELADBBJSA-N

> <FORMULA>
C14H29NO2

> <MOLECULAR_WEIGHT>
243.3856

> <EXACT_MASS>
243.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9968083849631955

> <JCHEM_AVERAGE_POLARIZABILITY>
29.7517100748832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.2654546350000007

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.103704664046328

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.515821735894026

> <JCHEM_PKA_STRONGEST_BASIC>
9.494643927215412

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
70.3592

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE

$$$$