Mrv1652305152102322D
23 24 0 0 1 0 999 V2000
0.3565 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 1.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1027 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3313 -2.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 2 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
12 8 1 0 0 0 0
14 13 1 0 0 0 0
15 2 1 6 0 0 0
15 10 1 0 0 0 0
16 11 2 0 0 0 0
17 9 1 0 0 0 0
17 16 1 0 0 0 0
18 3 1 0 0 0 0
18 4 1 0 0 0 0
18 12 1 0 0 0 0
18 16 1 0 0 0 0
19 5 1 0 0 0 0
19 7 1 0 0 0 0
19 13 1 0 0 0 0
20 6 1 6 0 0 0
20 14 1 1 0 0 0
20 15 1 0 0 0 0
20 17 1 0 0 0 0
21 19 1 0 0 0 0
15 22 1 1 0 0 0
17 23 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0007301
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)CC=C2[C@@]([H])(CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19?,20+/m0/s1
> <INCHI_KEY>
TXBORCBWDUAHAC-AIQOQHTRSA-N
> <FORMULA>
C20H34O
> <MOLECULAR_WEIGHT>
290.491
> <EXACT_MASS>
290.260965715
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
36.26589278952406
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
> <ALOGPS_LOGP>
6.28
> <JCHEM_LOGP>
5.246485932666667
> <ALOGPS_LOGS>
-5.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.200526862364963
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3988895504015648
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
92.15079999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.42e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
edaxadiene
> <JCHEM_VEBER_RULE>
1
$$$$