9860102
  -OEChem-10051721093D

 42 43  0     1  0  0  0  0  0999 V2000
    4.1449   -1.8755    0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -2.8990   -0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    2.2776    0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.6722   -0.4185 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.4211    0.3718    0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4248   -1.0913   -0.0058 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4850    1.2242   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -1.6244   -0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1154   -0.6919   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.5324   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.9590    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    0.9743   -1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    0.8696    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    0.3551    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    1.2554    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -1.0105    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5052    0.7794    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6787   -1.4866    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473   -0.5916    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525    0.4173    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -1.1945   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    2.2413   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    1.2987   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -1.7699    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.7104   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -1.1454   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.6264   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    2.5421   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.9769   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    0.3835    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.0318   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    1.6797   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.7984    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -3.2270   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006    0.2066    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    1.8510    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    2.8658    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    2.3247    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -1.7155    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372    1.4761    0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674   -2.5542    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679   -0.9623    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 33  1  0  0  0  0
  2  8  1  0  0  0  0
  2 34  1  0  0  0  0
  3 11  1  0  0  0  0
  3 37  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07807

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$