Mrv2104 11302320032D
18 19 0 0 1 0 999 V2000
0.0000 0.0000 0.0000 O 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 2 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 2 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
4.2868 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 O 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 0.4125 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
0.7145 -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
2.1434 -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
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
7 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 6 0 0 0
4 11 1 6 0 0 0
3 12 1 1 0 0 0
2 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
4 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
6 17 1 0 0 0 0
17 18 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332175
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H](CO)C1=C[C@]2(C)[C@H](C)C(=O)C=CC2=CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-9(8-16)12-7-15(3)10(2)13(17)5-4-11(15)6-14(12)18/h4-7,9-10,16H,8H2,1-3H3/t9-,10-,15-/m1/s1
> <INCHI_KEY>
JHDMOUGKMBQTMH-IQMDTDKHSA-N
> <FORMULA>
C15H18O3
> <MOLECULAR_WEIGHT>
246.306
> <EXACT_MASS>
246.12559444
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
26.432590824994264
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,8aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,8a-dimethyl-1,2,6,8a-tetrahydronaphthalene-2,6-dione
> <JCHEM_LOGP>
1.869685566000001
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.415949473193107
> <JCHEM_PKA_STRONGEST_BASIC>
-2.616863700425335
> <JCHEM_POLAR_SURFACE_AREA>
54.37
> <JCHEM_REFRACTIVITY>
72.80709999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1S,8aR)-7-[(2S)-1-hydroxypropan-2-yl]-1,8a-dimethyl-1H-naphthalene-2,6-dione
> <JCHEM_VEBER_RULE>
0
$$$$