Mrv0541 05041405112D          

 29 28  0  0  1  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2381    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5237    2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    2.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237    3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 13 21  1  1  0  0  0
 14 22  1  6  0  0  0
 23 15  2  0  0  0  0
 16 24  1  6  0  0  0
 17 25  1  1  0  0  0
 13 26  1  1  0  0  0
 14 27  1  6  0  0  0
 16 28  1  6  0  0  0
 17 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01970

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CN(CCO)C(=O)CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14+,16-,17+/m1/s1

> <INCHI_KEY>
REPLXGVUTGZQCG-WTTBNOFXSA-N

> <FORMULA>
C17H35NO7

> <MOLECULAR_WEIGHT>
365.4623

> <EXACT_MASS>
365.241352479

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6733641488262396e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39877156396566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]nonanamide

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.1165321516666677

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.513913200142234

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.646303883592488

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7292146391597499

> <JCHEM_POLAR_SURFACE_AREA>
141.69000000000003

> <JCHEM_REFRACTIVITY>
92.9268

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01970

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01736

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hg9a-9, Nonanoyl-N-Hydroxyethylglucamide

$$$$