Mrv1572004261606192D          

 36 35  0  0  1  0            999 V2000
   -0.3829   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   10.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    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
   -0.3829    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    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
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.5539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    8.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    9.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    8.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    4.3164    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
   -1.8118    6.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    5.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    5.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 18 21  1  1  0  0  0
 19 22  1  1  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 18 35  1  1  0  0  0
 19 36  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM035850

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3+,8-7+,9-6+,14-10+,15-11+/t18-,19-/m1/s1

> <INCHI_KEY>
BISQPGCQOHLHQK-CCTSTONPSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.79625985832014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6E,8E,10E,12R,14E,17E)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.7636270203333324

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720813880416213

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463449725912485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.274938646611163

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
104.10159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6E,8E,10E,12R,14E,17E)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Leukotriene B5

> <CAS>
80445-66-5

$$$$