Mrv1652307282022272D
22 23 0 0 0 0 999 V2000
3.1780 -0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0298 1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3153 2.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 2.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1059 2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8419 2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2082 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6009 1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3153 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 1.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8864 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9752 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0820 1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 1.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4739 2.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3108 -0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3469 0.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6325 1.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 3 0 0 0 0
8 7 1 0 0 0 0
11 2 1 0 0 0 0
11 3 1 0 0 0 0
11 9 2 0 0 0 0
12 4 1 0 0 0 0
13 8 1 0 0 0 0
13 12 2 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
15 13 1 0 0 0 0
16 10 1 0 0 0 0
16 12 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
19 5 1 0 0 0 0
19 6 1 0 0 0 0
19 14 1 0 0 0 0
19 17 1 0 0 0 0
20 15 2 0 0 0 0
21 18 2 0 0 0 0
22 16 1 0 0 0 0
22 18 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006318
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3
> <INCHI_KEY>
SMKRKQBMYOFFMU-UHFFFAOYSA-N
> <FORMULA>
C19H24O3
> <MOLECULAR_WEIGHT>
300.398
> <EXACT_MASS>
300.172544633
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
33.77515436694398
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(prop-2-yn-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
> <ALOGPS_LOGP>
3.56
> <JCHEM_LOGP>
3.553023700333333
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.001022884990505
> <JCHEM_PKA_STRONGEST_BASIC>
-6.32230698836088
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
87.1275
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ETOC
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006318
> <GENERIC_NAME>
Prallethrin
$$$$