Mrv1652307282022232D
26 28 0 0 1 0 999 V2000
-4.5982 4.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 4.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1034 4.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0087 3.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7732 4.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5357 3.3644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8212 2.9519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 3.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 2.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0243 3.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 9 2 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
13 12 2 0 0 0 0
14 9 1 1 0 0 0
15 14 1 0 0 0 0
16 12 1 0 0 0 0
17 13 1 0 0 0 0
15 18 1 6 0 0 0
19 3 1 0 0 0 0
19 4 1 0 0 0 0
19 14 1 0 0 0 0
19 15 1 0 0 0 0
20 10 1 0 0 0 0
20 16 1 0 0 0 0
20 17 1 0 0 0 0
21 16 2 0 0 0 0
22 17 2 0 0 0 0
23 18 2 0 0 0 0
24 10 1 0 0 0 0
24 18 1 0 0 0 0
14 25 1 6 0 0 0
15 26 1 1 0 0 0
M END
> <DATABASE_ID>
CDB006263
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]1(C=C(C)C)[C@@]([H])(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m1/s1
> <INCHI_KEY>
CXBMCYHAMVGWJQ-CABCVRRESA-N
> <FORMULA>
C19H25NO4
> <MOLECULAR_WEIGHT>
331.412
> <EXACT_MASS>
331.178358289
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
36.76664448500851
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
> <ALOGPS_LOGP>
2.84
> <JCHEM_LOGP>
3.089868367666668
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.100562613051365
> <JCHEM_POLAR_SURFACE_AREA>
63.68000000000001
> <JCHEM_REFRACTIVITY>
90.18749999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tetramethrin
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006263
> <GENERIC_NAME>
(+)-trans-Tetramethrin
$$$$