Mrv0541 02231219282D          

 27 26  0  0  1  0            999 V2000
   13.9691   -3.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6835   -5.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9708   -6.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9725   -8.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2579   -6.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9691   -4.0113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6835   -4.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2545   -4.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5401   -4.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3981   -4.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8255   -4.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3997   -6.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6852   -6.4864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8255   -5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1127   -4.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3997   -7.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8289   -7.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1144   -8.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6852   -5.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5434   -8.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1110   -5.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8272   -4.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9708   -5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5417   -4.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9708   -4.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2579   -7.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2563   -4.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  7  1  0  0  0  0
 13  3  1  1  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 26  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002294

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20-,21?/m0/s1

> <INCHI_KEY>
IKFAUGXNBOBQDM-GIINMYNKSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.4865

> <EXACT_MASS>
376.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.69607662558566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
3.2159390866666664

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.63192684396694

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.642088369540489

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087134841994253

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
115.78170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
resolvin D2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002294

> <GENERIC_NAME>
Resolvin D2

> <SYNONYMS>
RvD2

$$$$