Mrv2104 05262307282D
17 19 0 0 0 0 999 V2000
0.7145 -1.2375 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
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -1.1270 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
4.2868 0.8250 0.0000 C 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
3.5724 1.2375 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
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
4.2868 0.0000 0.0000 C 0 0 0 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
3.5724 -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
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 1 2 0 0 0 0
10 2 1 0 0 0 0
11 5 1 0 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
12 6 1 0 0 0 0
13 3 1 0 0 0 0
13 7 1 0 0 0 0
13 8 1 0 0 0 0
14 4 1 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
15 13 1 0 0 0 0
15 14 1 0 0 0 0
16 12 1 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336146
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=C)C1CCC2(C)CCC(O)C3(C)OC23C1
> <INCHI_IDENTIFIER>
InChI=1/C15H24O2/c1-10(2)11-5-7-13(3)8-6-12(16)14(4)15(13,9-11)17-14/h11-12,16H,1,5-9H2,2-4H3
> <INCHI_KEY>
AXKKANUAFIGTQI-UHFFFAOYNA-N
> <FORMULA>
C15H24O2
> <MOLECULAR_WEIGHT>
236.355
> <EXACT_MASS>
236.177630013
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
27.675110031898114
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1a,4a-dimethyl-7-(prop-1-en-2-yl)-octahydro-1aH-naphtho[1,8a-b]oxiren-2-ol
> <JCHEM_LOGP>
2.771043038333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.910053195285688
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2755427323820405
> <JCHEM_POLAR_SURFACE_AREA>
32.76
> <JCHEM_REFRACTIVITY>
67.433
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
1a,4a-dimethyl-7-(prop-1-en-2-yl)-hexahydro-2H-naphtho[1,8a-b]oxiren-2-ol
> <JCHEM_VEBER_RULE>
1
$$$$