Mrv1652307282022232D
27 29 0 0 0 0 999 V2000
5.2088 2.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0464 0.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 2.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 3.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1978 3.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6276 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7877 2.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4376 2.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 2.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9602 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1203 2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2065 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3694 2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 1.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2065 -0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 1.8646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7545 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
14 1 1 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
15 2 1 0 0 0 0
15 11 1 0 0 0 0
16 3 1 0 0 0 0
16 12 2 0 0 0 0
17 13 1 0 0 0 0
18 15 2 0 0 0 0
18 16 1 0 0 0 0
19 18 1 0 0 0 0
20 19 2 0 0 0 0
21 19 1 0 0 0 0
22 4 1 0 0 0 0
22 5 1 0 0 0 0
22 6 1 0 0 0 0
22 13 1 0 0 0 0
23 9 1 0 0 0 0
23 10 1 0 0 0 0
23 20 1 0 0 0 0
24 17 2 0 0 0 0
25 21 2 0 0 0 0
26 17 1 0 0 0 0
26 20 1 0 0 0 0
27 21 1 0 0 0 0
27 23 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006268
> <DATABASE_NAME>
CDB
> <SMILES>
CC1=CC(C)=C(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)C(C)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3
> <INCHI_KEY>
GOLXNESZZPUPJE-UHFFFAOYSA-N
> <FORMULA>
C23H30O4
> <MOLECULAR_WEIGHT>
370.489
> <EXACT_MASS>
370.214409446
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
41.48412827761197
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate
> <ALOGPS_LOGP>
5.72
> <JCHEM_LOGP>
5.995588257666666
> <ALOGPS_LOGS>
-5.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.838256813583469
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
106.42129999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.18e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
spiromesifen
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006268
> <GENERIC_NAME>
Spiromesifen
$$$$