G27
  Mrv0541 02241213392D          

 22 23  0  0  0  0            999 V2000
    2.7953    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    0.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9203    0.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9203   -0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -0.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4915   -1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    1.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 20  1  1  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 21  1  6  0  0  0
 17 18  1  6  0  0  0
 17 22  1  1  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07807

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CN(CCCC2=CC=CC=C2)C[C@]([H])(CO)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1

> <INCHI_KEY>
NKARZGURZMIRMA-RBSFLKMASA-N

> <FORMULA>
C15H23NO3

> <MOLECULAR_WEIGHT>
265.348

> <EXACT_MASS>
265.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9798602063531342

> <JCHEM_AVERAGE_POLARIZABILITY>
30.045515345521956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.579361458333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.826437212613092

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.512046245065504

> <JCHEM_PKA_STRONGEST_BASIC>
8.687116120990218

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
74.7624

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL

$$$$