Mrv1652304272019272D
20 19 0 0 0 0 999 V2000
-1.2375 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -6.4302 0.0000 C 0 0 0 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
-2.8875 -6.4302 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 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -5.0013 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
0.0000 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006083
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCCCC\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C20H36/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20H2,1-2H3/b7-5-,13-11-,19-17-
> <INCHI_KEY>
NVTCVZWCSVASGC-JTBMWNAQSA-N
> <FORMULA>
C20H36
> <MOLECULAR_WEIGHT>
276.508
> <EXACT_MASS>
276.281701159
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
37.65117398833475
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,6Z,9Z)-icosa-3,6,9-triene
> <ALOGPS_LOGP>
8.14
> <JCHEM_LOGP>
8.269334232666665
> <ALOGPS_LOGS>
-7.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
97.172
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.36e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,6Z,9Z)-icosa-3,6,9-triene
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006083
> <GENERIC_NAME>
Eicosatriened
$$$$