Mrv1652307282022242D
26 25 0 0 1 0 999 V2000
3.3000 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 C 0 0 2 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
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 8 1 0 0 0 0
11 8 2 0 0 0 0
12 9 1 0 0 0 0
13 9 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
16 3 1 6 0 0 0
16 10 1 0 0 0 0
16 12 1 0 0 0 0
17 4 1 0 0 0 0
17 11 1 0 0 0 0
17 14 2 0 0 0 0
18 14 1 0 0 0 0
19 5 1 0 0 0 0
19 6 1 0 0 0 0
19 13 1 0 0 0 0
20 18 2 0 0 0 0
21 7 1 0 0 0 0
21 19 1 0 0 0 0
22 15 1 0 0 0 0
22 18 1 0 0 0 0
23 8 1 0 0 0 0
24 11 1 0 0 0 0
25 14 1 0 0 0 0
16 26 1 1 0 0 0
M END
> <DATABASE_ID>
CDB006283
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(C[C@@]([H])(C)CCCC(C)(C)OC)=C(\[H])/C(/C)=C(/[H])C(=O)OC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14-/t16-/m1/s1
> <INCHI_KEY>
NFGXHKASABOEEW-WTPASGINSA-N
> <FORMULA>
C19H34O3
> <MOLECULAR_WEIGHT>
310.478
> <EXACT_MASS>
310.250794955
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
37.655511685333586
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
propan-2-yl (2Z,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
> <ALOGPS_LOGP>
5.87
> <JCHEM_LOGP>
5.256231602333335
> <ALOGPS_LOGS>
-5.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.13957554268625
> <JCHEM_POLAR_SURFACE_AREA>
35.53
> <JCHEM_REFRACTIVITY>
94.79249999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.07e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
isopropyl (2Z,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006283
> <GENERIC_NAME>
2-cis-4-trans-S-Methoprene
$$$$