Mrv0541 02231219252D          

 23 23  0  0  0  0            999 V2000
   17.1745   -3.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1594   -4.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4448   -2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5870   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7620   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3016   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0476   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0161   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3332   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7304   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4448   -3.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9041   -5.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7620   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4766   -7.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0476   -7.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1910   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9041   -6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3332   -7.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6187   -7.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1910   -8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0273431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-

> <INCHI_KEY>
VBQNSZQZRAGRIX-QNEBEIHSSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.132486164325414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
5.649173906

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460852069848037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204827269090037

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
98.3583

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5(6)epoxyeicosatrienoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0273431

> <GENERIC_NAME>
5,6-epetre

$$$$