Mrv1652309062222222D
23 25 0 0 0 0 999 V2000
5.6060 0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0420 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1975 1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9444 1.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4750 1.9339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 1.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2234 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7517 -0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 0.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 -0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6305 -1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9809 -2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 -2.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -2.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2156 -3.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 -2.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8085 -1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4581 -0.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9297 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8324 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2289 1.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
11 17 2 0 0 0 0
17 18 1 4 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
6 23 1 0 0 0 0
20 23 1 0 0 0 0
M END
> <DATABASE_ID>
NP0237279
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OCC1=CCCC2(C)OC2C2OC(=O)C(=C)C2C(O)C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O6/c1-9-13-12(19)7-11(8-21-10(2)18)5-4-6-17(3)15(23-17)14(13)22-16(9)20/h5,12-15,19H,1,4,6-8H2,2-3H3
> <INCHI_KEY>
FLKBAKIHWWXMFX-UHFFFAOYSA-N
> <FORMULA>
C17H22O6
> <MOLECULAR_WEIGHT>
322.357
> <EXACT_MASS>
322.141638428
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
32.71176483040106
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{10-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-en-8-yl}methyl acetate
> <JCHEM_LOGP>
0.8864850519999999
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.704933273499929
> <JCHEM_PKA_STRONGEST_BASIC>
-2.927862186171125
> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001
> <JCHEM_REFRACTIVITY>
81.0498
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
{10-hydroxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.0^{2,4}]tetradec-7-en-8-yl}methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$