Mrv2104 11302320032D
22 23 0 0 1 0 999 V2000
-5.2431 3.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9610 3.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1485 3.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8663 2.2322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0539 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7717 1.3137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0572 1.7262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3428 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 1.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0572 2.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 0.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 2.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6182 3.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4913 2.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2091 1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3966 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 -0.0935 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
6 5 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
7 13 1 6 0 0 0
6 14 1 6 0 0 0
4 15 1 6 0 0 0
3 16 1 1 0 0 0
2 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
4 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
6 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332176
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H](COC(C)=O)[C@]1(O)C[C@]2(C)[C@H](C)C(=O)C=CC2=CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O5/c1-10(8-22-12(3)18)17(21)9-16(4)11(2)14(19)6-5-13(16)7-15(17)20/h5-7,10-11,21H,8-9H2,1-4H3/t10-,11-,16-,17-/m1/s1
> <INCHI_KEY>
VIJGIIUZBMYZIL-LMCLETFFSA-N
> <FORMULA>
C17H22O5
> <MOLECULAR_WEIGHT>
306.358
> <EXACT_MASS>
306.146723808
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
32.32502638327553
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R)-2-[(2R,8S,8aR)-2-hydroxy-8,8a-dimethyl-3,7-dioxo-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]propyl acetate
> <JCHEM_LOGP>
1.5986474196666656
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.7490517152871
> <JCHEM_PKA_STRONGEST_BASIC>
-3.783364779733423
> <JCHEM_POLAR_SURFACE_AREA>
80.67000000000002
> <JCHEM_REFRACTIVITY>
82.53789999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,8S,8aR)-2-hydroxy-8,8a-dimethyl-3,7-dioxo-1,8-dihydronaphthalen-2-yl]propyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$