Mrv0541 02241221392D
12 11 0 0 0 0 999 V2000
3.5211 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 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
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB15916
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCC=C
> <INCHI_IDENTIFIER>
InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3
> <INCHI_KEY>
CRSBERNSMYQZNG-UHFFFAOYSA-N
> <FORMULA>
C12H24
> <MOLECULAR_WEIGHT>
168.319
> <EXACT_MASS>
168.187800768
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
23.8771816652109
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
dodec-1-ene
> <ALOGPS_LOGP>
6.53
> <JCHEM_LOGP>
5.494561896333334
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
57.058299999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.73e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-dodecene
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB15916
> <GENERIC_NAME>
1-Dodecene
$$$$