Mrv1652303202019012D
32 31 0 0 0 0 999 V2000
7.2336 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3822 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6677 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9532 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2387 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5243 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8098 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5204 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0953 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2349 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3809 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9493 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6664 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6638 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9519 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3783 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2374 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0927 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5230 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8072 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8085 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5217 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
32 31 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000170
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
> <INCHI_KEY>
QHMGJGNTMQDRQA-UHFFFAOYSA-N
> <FORMULA>
C32H66
> <MOLECULAR_WEIGHT>
450.8664
> <EXACT_MASS>
450.516452112
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
98
> <JCHEM_AVERAGE_POLARIZABILITY>
67.71147818086413
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
dotriacontane
> <ALOGPS_LOGP>
11.07
> <JCHEM_LOGP>
14.689923182666668
> <ALOGPS_LOGS>
-8.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
149.0342
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.37e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dotriacontane
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000170
> <GENERIC_NAME>
Dotriacontane
$$$$