Mrv1652305152100542D
26 26 0 0 1 0 999 V2000
-1.8655 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7628 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6502 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2633 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0917 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6674 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3071 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 2.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 1.7224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1356 1.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6876 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 1.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3339 2.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 1.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0479 -0.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4251 0.8986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9325 1.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
8 4 2 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
13 10 1 0 0 0 0
15 14 1 0 0 0 0
16 11 1 6 0 0 0
16 14 1 0 0 0 0
17 12 1 6 0 0 0
17 16 1 0 0 0 0
18 15 1 0 0 0 0
18 17 1 0 0 0 0
19 13 1 0 0 0 0
20 18 2 0 0 0 0
21 19 2 0 0 0 0
22 2 1 0 0 0 0
22 19 1 0 0 0 0
23 4 1 0 0 0 0
24 8 1 0 0 0 0
16 25 1 1 0 0 0
17 26 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0005242
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC)=C(/[H])C[C@]1([H])C(=O)CC[C@]1([H])CCCCCCCC(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C19H32O3/c1-3-4-8-12-17-16(14-15-18(17)20)11-9-6-5-7-10-13-19(21)22-2/h4,8,16-17H,3,5-7,9-15H2,1-2H3/b8-4-/t16-,17-/m0/s1
> <INCHI_KEY>
XOZWUZWSKNEMSR-IYZIGIFBSA-N
> <FORMULA>
C19H32O3
> <MOLECULAR_WEIGHT>
308.462
> <EXACT_MASS>
308.23514489
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
38.08773037774874
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 8-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoate
> <ALOGPS_LOGP>
5.69
> <JCHEM_LOGP>
5.227616923666666
> <ALOGPS_LOGS>
-5.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.877908833539433
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
90.93159999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.40e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 8-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]octanoate
> <JCHEM_VEBER_RULE>
0
$$$$