Mrv1652305152101102D
19 20 0 0 1 0 999 V2000
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 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
0.7145 -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
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -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 1 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
3.5724 -1.2375 0.0000 C 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
3.5724 -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 1 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 1 2 0 0 0 0
9 2 1 0 0 0 0
10 3 1 1 0 0 0
11 5 1 0 0 0 0
11 7 2 0 0 0 0
12 8 2 0 0 0 0
12 9 1 0 0 0 0
13 6 1 0 0 0 0
13 10 1 0 0 0 0
14 7 1 0 0 0 0
14 12 1 0 0 0 0
15 4 1 1 0 0 0
15 8 1 0 0 0 0
15 10 1 0 0 0 0
15 11 1 0 0 0 0
13 16 1 6 0 0 0
17 14 2 0 0 0 0
10 18 1 6 0 0 0
13 19 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0005648
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)CCC2=CC(=O)C(=C[C@]2(C)[C@@]1([H])C)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-9(2)12-8-15(4)10(3)13(16)6-5-11(15)7-14(12)17/h7-8,10,13,16H,1,5-6H2,2-4H3/t10-,13+,15+/m0/s1
> <INCHI_KEY>
MMDLQPKGJNEWIM-PSOPSSQASA-N
> <FORMULA>
C15H20O2
> <MOLECULAR_WEIGHT>
232.323
> <EXACT_MASS>
232.146329884
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
26.51036515662321
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-2,4a,5,6,7,8-hexahydronaphthalen-2-one
> <ALOGPS_LOGP>
2.57
> <JCHEM_LOGP>
2.4974268983333343
> <ALOGPS_LOGS>
-2.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.378543280210685
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.340738468659392
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8836037069939732
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
70.56479999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-(prop-1-en-2-yl)-5,6,7,8-tetrahydronaphthalen-2-one
> <JCHEM_VEBER_RULE>
1
$$$$