Mrv1572004261606202D          

 36 35  0  0  1  0            999 V2000
   -8.9565    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2421    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0987    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 16 12  2  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
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 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
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 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 22  1  0  0  0  0
 20 24  1  1  0  0  0
 21 25  1  6  0  0  0
 26 22  2  0  0  0  0
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 28  9  1  0  0  0  0
 29 10  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 20 35  1  1  0  0  0
 21 36  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM035855

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C[C@@]([H])(O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(O)CCCC(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO3/c1-4-5-6-7-8-11-15-20(24)16-12-9-10-13-17-21(25)18-14-19-22(26)23(2)3/h8-13,16-17,20-21,24-25H,4-7,14-15,18-19H2,1-3H3/b10-9+,11-8+,16-12+,17-13+/t20-,21-/m1/s1

> <INCHI_KEY>
BBJRTSLPWQUASB-FTJHYYFMSA-N

> <FORMULA>
C22H37NO3

> <MOLECULAR_WEIGHT>
363.542

> <EXACT_MASS>
363.277344055

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.00971415923474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6E,8E,10E,12R,14E)-5,12-dihydroxy-N,N-dimethylicosa-6,8,10,14-tetraenamide

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
3.7659581946666663

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.86532369902022

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.720820347637158

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9324883904659792

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
114.60059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6E,8E,10E,12R,14E)-5,12-dihydroxy-N,N-dimethylicosa-6,8,10,14-tetraenamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Leukotriene B4 dimethylamide

> <CAS>
83024-92-4

$$$$