Mrv1652309022202572D          

 22 23  0  0  1  0            999 V2000
    4.5798    7.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    7.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    6.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0106    7.4399    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    6.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0042    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    4.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0397    4.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6985    5.7454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9840    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    2.4454    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  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  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
M  END
> <DATABASE_ID>
NP0145700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](Cl)[C@@H]1C[C@@H]2O[C@@H]2[C@H]1\C=C/C\C=C/CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H27ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1

> <INCHI_KEY>
BUSAMCWWFKPNGV-SOVGUPCDSA-N

> <FORMULA>
C18H27ClO3

> <MOLECULAR_WEIGHT>
326.86

> <EXACT_MASS>
326.1648724

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.05000030032764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z,9Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]deca-6,9-dienoic acid

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
4.466913981666666

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492763568032

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207036421508337

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
90.69919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,9Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]deca-6,9-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0145700

> <GENERIC_NAME>
(6z,9z)-10-[(1r,2s,3r,5s)-3-[(1s)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]deca-6,9-dienoic acid

$$$$