Mrv1652310172219542D
22 23 0 0 1 0 999 V2000
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 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
-0.5303 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5303 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 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
2.1434 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8163 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -3.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0915 -3.8065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3631 -3.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8199 -4.1938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 -4.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 -5.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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
6 8 1 0 0 0 0
6 9 1 0 0 0 0
2 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
2 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 1 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 1 0 0 0
18 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0057115
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC[C@](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-JQERWDHBSA-N
> <FORMULA>
C20H34O
> <MOLECULAR_WEIGHT>
290.491
> <EXACT_MASS>
290.260965715
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
36.16156278560701
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S)-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>
92.15079999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.42e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(13S)-isotuberculosinol
> <JCHEM_VEBER_RULE>
1
$$$$