Mrv1652310211605082D          

 25 24  0  0  1  0            999 V2000
    6.7618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    4.3164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0474    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    5.5539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    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
    1.7605    1.8414    0.0000 C   0  0  0  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
    3.1895    1.8414    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
    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 C   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
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  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  2  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  6  0  0  0
  9 24  1  1  0  0  0
  3 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13105

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1

> <INCHI_KEY>
AOPOCGPBAIARAV-OTBJXLELSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09134292915246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
2.5328159533333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.606923475356155

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6463452057547805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1142068120274042

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
105.61710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resolvin E1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13105

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Resolvin E1

> <SYNONYMS>
(5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-TRIHYDROXY-6,8,10,14,16-EICOSAPENTAENOIC ACID; 5S,12R,18R-TRIHYDROXY-6Z,8E,10E,14Z,16E-EICOSAPENTAENOIC ACID; 6,8,10,14,16-EICOSAPENTAENOIC ACID, 5,12,18-TRIHYDROXY-, (5S,6Z,8E,10E,12R,14Z,16E,18R)-; RVE1

> <SALTS>
TP-317

$$$$