Mrv1652305152117172D
19 20 0 0 1 0 999 V2000
0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 -0.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7221 0.5529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
10 1 1 6 0 0 0
10 5 1 0 0 0 0
11 2 1 0 0 0 0
11 9 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
13 10 1 0 0 0 0
13 12 1 0 0 0 0
14 8 1 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
15 3 1 0 0 0 0
15 4 1 0 0 0 0
15 7 1 0 0 0 0
15 8 1 0 0 0 0
16 9 1 0 0 0 0
10 17 1 1 0 0 0
12 18 1 6 0 0 0
13 19 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025548
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)CC[C@]2([H])\C(CC(C)(C)C[C@@]12[H])=C(/C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10-5-6-12-13(10)7-15(3,4)8-14(12)11(2)9-16/h10,12-13,16H,5-9H2,1-4H3/b14-11+/t10-,12-,13-/m0/s1
> <INCHI_KEY>
DJBXKQSFHIRXRM-JRYBIPSHSA-N
> <FORMULA>
C15H26O
> <MOLECULAR_WEIGHT>
222.372
> <EXACT_MASS>
222.198365457
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
27.686978102208446
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(1S,3aS,4E,7aS)-1,6,6-trimethyl-octahydro-1H-inden-4-ylidene]propan-1-ol
> <ALOGPS_LOGP>
3.80
> <JCHEM_LOGP>
3.3849766526666665
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.882092301362484
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9755728273840498
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
69.13059999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.76e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,3aS,4E,7aS)-1,6,6-trimethyl-hexahydro-1H-inden-4-ylidene]propan-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$