Mrv0541 02241212152D          

 21 21  0  0  0  0            999 V2000
   -4.2723    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397    0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.0963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6049    0.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2723    1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    1.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749   -2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -2.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -2.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0045555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/C[C@H]1[C@@H](CCCCCCCC(O)=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1

> <INCHI_KEY>
BZXZFDKIRZBJEP-JMTMCXQRSA-N

> <FORMULA>
C18H30O3

> <MOLECULAR_WEIGHT>
294.429

> <EXACT_MASS>
294.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.91437265933209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.081722867666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7217866991076605

> <JCHEM_PKA_STRONGEST_BASIC>
-7.422117548650318

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
86.1625

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0045555

> <GENERIC_NAME>
3-Oxo-2-(2-entenyl)cyclopentaneoctanoic acid

$$$$