2ED
  Mrv0541 02241213062D          

 26 25  0  0  0  0            999 V2000
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   -4.5247    1.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -1.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    0.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5247   -0.3524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8103    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9538   -0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0396   -0.4886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -0.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1914   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786   -0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931    0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  5  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06960

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@@]([H])(CO)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1

> <INCHI_KEY>
BLTCBVOJNNKFKC-KTEGJIGUSA-N

> <FORMULA>
C20H39NO3

> <MOLECULAR_WEIGHT>
341.5286

> <EXACT_MASS>
341.292994119

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.202536603597753e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.32062329170384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.385426651666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.222851165555188

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.590839716287372

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5032476464438151

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
101.33579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06960

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide

$$$$