5289045
  -OEChem-10051721173D

 42 42  0     1  0  0  0  0  0999 V2000
   -2.0003    2.7070    0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -0.7810    0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.6805   -1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    2.4461    1.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.0065    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -1.3799    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    0.4193   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732    0.0297    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -1.4438    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    0.3524   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849   -1.0245   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    1.4055    0.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4844    1.4122    0.4545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1620    0.4253   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -1.5729   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -2.8906    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -0.7918   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330    0.7150    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -2.1436    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.6301    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    1.4461   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.2307   -1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.7252   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -0.2729    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -2.4620    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -0.7884    1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    1.1121   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001    0.5918   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784   -1.0168   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226   -1.7636   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628    1.6887   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    1.1759    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    3.3322    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    2.5993    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    2.9681   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959   -1.7983   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371   -3.5354    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -3.4231    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915   -2.7191    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751   -1.4144   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.0920   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677   -0.4393    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  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
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08288

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12+/m0/s1

> <INCHI_KEY>
GSYSEQUYQXPNHH-NWDGAFQWSA-N

> <FORMULA>
C13H25NO3

> <MOLECULAR_WEIGHT>
243.3425

> <EXACT_MASS>
243.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9883934368278002

> <JCHEM_AVERAGE_POLARIZABILITY>
27.990683930034898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2R,3S)-3-amino-4-cyclohexyl-2-hydroxybutanoate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.834321027333333

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1441154288391

> <JCHEM_PKA_STRONGEST_BASIC>
8.930501147924742

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
66.0707

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$