60734
  -OEChem-10061700073D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.8729   -2.1405   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565    0.4577    0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -0.9978   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -2.9647    0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    0.4050    1.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    1.0566    0.1935 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2410    0.1652   -0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0622   -1.2790   -0.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5941    0.8304   -0.2988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7378    2.4082   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.7477   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -1.7053   -0.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2645    2.3268   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -0.6873    0.3772 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6696   -0.1789    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210   -0.1078   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    0.8128    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    0.8509   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    0.2273   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695   -1.4148    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    0.5874   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    2.6937   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135    3.1495    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    1.4665    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    0.8721   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.8618   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    2.8294    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    2.8177   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -0.7678    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.8794   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999    0.9325    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -2.8605    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124   -1.1219   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    0.2603   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5442    1.8280    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    0.4739    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8843    1.5168   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341   -0.1454   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    1.2187   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06580

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1

> <INCHI_KEY>
HTJGLYIJVSDQAE-VWNXEWBOSA-N

> <FORMULA>
C12H21NO5

> <MOLECULAR_WEIGHT>
259.302

> <EXACT_MASS>
259.14197278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.01727812558581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-octahydroindolizin-6-yl butanoate

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.9682634576666665

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.176797574001764

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.93214930333231

> <JCHEM_PKA_STRONGEST_BASIC>
8.192228217138744

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
62.8151

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-octahydroindolizin-6-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$