Mrv1533004171502112D
18 19 0 0 0 0 999 V2000
-0.7145 -2.0625 0.0000 C 0 0 0 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
0.4125 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.9355 0.0000 O 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
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 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 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
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 -2.2820 0.0000 O 0 0 0 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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
8 16 1 0 0 0 0
16 17 1 0 0 0 0
5 17 1 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
NP0255628
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)(O)C1CCC2(C)CCCC(C)(O)C2C1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c1-13(2,17)10-6-9-14(3)7-5-8-15(4,18)12(14)11(10)16/h10-12,16-18H,5-9H2,1-4H3
> <INCHI_KEY>
DMJVEWLHVIFEJI-UHFFFAOYSA-N
> <FORMULA>
C15H28O3
> <MOLECULAR_WEIGHT>
256.386
> <EXACT_MASS>
256.203844762
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
29.543063824735867
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-decahydronaphthalene-1,8-diol
> <ALOGPS_LOGP>
1.97
> <JCHEM_LOGP>
1.2605614310000002
> <ALOGPS_LOGS>
-2.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.801232798320545
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.205666249773003
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8044673019902193
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
71.73799999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.88e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalene-1,8-diol
> <JCHEM_VEBER_RULE>
0
$$$$