9817381
  -OEChem-10051721183D

 49 49  0     1  0  0  0  0  0999 V2000
    3.8284   -2.2293    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9650   -0.7064   -2.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631    0.0214    0.2237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    3.2473   -0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -0.8779   -0.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8606   -0.8645    0.6625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9632   -1.7400    0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7836   -0.9982   -1.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3738    0.3205   -0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4317    1.0975    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    0.5603    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307   -0.5723    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -0.5645   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -0.2363    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.5238    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778   -0.1940   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    0.1082    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8067    0.1757   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0997    0.4171    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3344    0.5117   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -1.2946    1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -2.6292   -0.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939   -1.6563   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612    0.9488   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665    1.1773    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276   -1.7955   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -1.3201    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.4096    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046   -1.5431   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627    0.1763   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.7330    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -0.9892    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    3.0195    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    2.5611    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3890   -1.1564   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415    0.5674   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -2.7693    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -0.3097   -2.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7115   -0.6650    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    1.0613    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939   -0.3853   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6756    0.9763   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8990   -0.7618   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0065    1.3450    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2427   -0.3941    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    4.1558   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4809   -0.4138   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2427    1.3385   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2265    0.6838    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 37  1  0  0  0  0
  2  8  1  0  0  0  0
  2 38  1  0  0  0  0
  3  9  1  0  0  0  0
  3 41  1  0  0  0  0
  4 15  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08321

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)C(CO)=C[C@@]([H])(NCCCCCCCC)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1

> <INCHI_KEY>
UPZUHYMBTUUPML-KBXIAJHMSA-N

> <FORMULA>
C15H29NO4

> <MOLECULAR_WEIGHT>
287.3951

> <EXACT_MASS>
287.209658421

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9668998428434229

> <JCHEM_AVERAGE_POLARIZABILITY>
33.587642653860414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.3963382919999996

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.90259349214474

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.830467917290129

> <JCHEM_PKA_STRONGEST_BASIC>
8.465573298813164

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
78.935

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$