Mrv0541 05061310452D
20 21 0 0 0 0 999 V2000
-4.3164 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6020 -1.7309 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
-2.1730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3677 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3362 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 -0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5099 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5112 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9237 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0974 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
8 5 1 0 0 0 0
9 6 3 0 0 0 0
10 7 3 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 13 1 0 0 0 0
17 14 1 0 0 0 0
18 14 2 0 0 0 0
19 13 1 0 0 0 0
19 17 1 0 0 0 0
20 15 1 0 0 0 0
20 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018415
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCC1OC1CC#CC#CC(=O)C1CO1
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O3/c1-2-3-4-5-8-11-15-16(20-15)12-9-6-7-10-14(18)17-13-19-17/h15-17H,2-5,8,11-13H2,1H3
> <INCHI_KEY>
ZDTPCVGIYZHVNO-UHFFFAOYSA-N
> <FORMULA>
C17H22O3
> <MOLECULAR_WEIGHT>
274.3548
> <EXACT_MASS>
274.15689457
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
32.90142477848782
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one
> <ALOGPS_LOGP>
4.25
> <JCHEM_LOGP>
4.389378568999998
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.281147558650833
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.513197008432208
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9244565552168376
> <JCHEM_POLAR_SURFACE_AREA>
42.13
> <JCHEM_REFRACTIVITY>
78.55890000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.45e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(3-heptyloxiran-2-yl)-1-(oxiran-2-yl)hexa-2,4-diyn-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018415
> <GENERIC_NAME>
Panaquinquecol 4
$$$$