Mrv2104 10052312002D
20 22 0 0 1 0 999 V2000
1.7756 -2.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1656 -1.9612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5556 -1.2342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1210 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9064 -1.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 -1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -2.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 -2.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3410 -1.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 0.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -1.2084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2116 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 -0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 -0.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7945 -1.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4248 -2.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 -2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
6 10 1 0 0 0 0
2 10 1 0 0 0 0
5 11 2 0 0 0 0
3 12 1 6 0 0 0
3 13 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 6 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
2 20 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331911
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC(=O)C3=COC=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O4/c1-14-4-3-5-15(2,13(17)18)12(14)6-11(16)9-7-19-8-10(9)14/h7-8,12H,3-6H2,1-2H3,(H,17,18)/t12-,14-,15-/m1/s1
> <INCHI_KEY>
CFVFPBPNBGQUOR-BPLDGKMQSA-N
> <FORMULA>
C15H18O4
> <MOLECULAR_WEIGHT>
262.305
> <EXACT_MASS>
262.12050906
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
27.16425165877149
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5aR,6R,9aS)-6,9a-dimethyl-4-oxo-4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-6-carboxylic acid
> <JCHEM_LOGP>
2.499625743999999
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.912615796101068
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.329196378578198
> <JCHEM_PKA_STRONGEST_BASIC>
-3.028678532596671
> <JCHEM_POLAR_SURFACE_AREA>
67.50999999999999
> <JCHEM_REFRACTIVITY>
68.55310000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(5aR,6R,9aS)-6,9a-dimethyl-4-oxo-5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$