5288373
  -OEChem-10051721263D

 46 46  0     1  0  0  0  0  0999 V2000
    2.1178    2.4345    0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.0590   -0.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    2.6332    0.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882    0.4255   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.7305   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -0.2539   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -0.4435    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    1.3889    0.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5007   -0.6172   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -0.8068    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -1.4737    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    1.7351   -0.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3089    0.5339   -0.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4819   -0.5242    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -1.7034    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -2.3884   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -2.7296    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961    1.3694   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    1.3792   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -0.2035   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -1.1645   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    0.4090   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    0.0762    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -1.3625    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.7389    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -1.1544   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699    0.3008   -0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038    0.1000    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.4771    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -1.6585    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -2.4510    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    2.4406   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    0.0808   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037   -0.0513    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027   -0.9284    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7029    3.2868    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    3.0864    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -1.3166   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    1.9125    1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    1.6782   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -2.6785   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038   -1.7423   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -3.2948   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -2.2588    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075   -3.5372    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -3.1745    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2 13  1  0  0  0  0
  2 40  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08740

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$