Mrv0541 08291401032D          

 25 29  0  0  1  0            999 V2000
    6.3010   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -0.4768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5331   -1.3794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3848   -2.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2657   -2.5082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0241   -2.8329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9814   -1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -1.5035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3402   -1.6865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5673   -2.2120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5194   -2.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -3.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740   -0.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080   -0.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -3.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    0.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -2.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -2.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  1  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 15 17  1  1  0  0  0
 18  5  1  0  0  0  0
 14 18  1  1  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4074

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12O[C@]1([H])[C@@]1(O)[C@@]3([H])C(=O)O[C@@]([H])(C[C@@]1(C)[C@@]21CO1)[C@@]3([H])C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m0/s1

> <INCHI_KEY>
BWWDLKVKPVKBGJ-TWMZOSGRSA-N

> <FORMULA>
C15H18O5

> <MOLECULAR_WEIGHT>
278.3004

> <EXACT_MASS>
278.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.953908100197623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,2'R,3'S,5'R,7'R,9'S,12'R)-2'-hydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0²,⁷.0³,⁵]dodecane]-11'-one

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.25663013300000026

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.83964162480791

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7437407533090203

> <JCHEM_POLAR_SURFACE_AREA>
71.59

> <JCHEM_REFRACTIVITY>
66.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coriamyrtin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4074

> <NAME>
Coriamyrtin

> <CAS>
2571-86-0

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

$$$$