Mrv1652305152110442D
31 32 0 0 0 0 999 V2000
-5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4895 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 1.6002 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
-2.1434 -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
-3.5724 -1.2375 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
-0.7145 1.2375 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
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 1.3137 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
0.0000 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
1.4289 0.0000 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 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 1.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 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
-1.4289 0.8250 0.0000 O 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
-1.4289 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
8 7 2 0 0 0 0
12 2 1 0 0 0 0
12 6 1 0 0 0 0
12 9 1 0 0 0 0
13 3 1 0 0 0 0
13 7 1 0 0 0 0
13 9 2 0 0 0 0
14 4 1 0 0 0 0
15 8 1 0 0 0 0
15 10 2 0 0 0 0
16 10 1 0 0 0 0
17 16 2 0 0 0 0
18 17 1 0 0 0 0
20 5 1 0 0 0 0
20 18 1 0 0 0 0
20 19 1 0 0 0 0
21 11 1 0 0 0 0
21 16 1 0 0 0 0
21 19 1 0 0 0 0
22 17 1 0 0 0 0
23 14 2 0 0 0 0
24 18 2 0 0 0 0
25 19 2 0 0 0 0
26 21 1 0 0 0 0
27 11 1 0 0 0 0
27 15 1 0 0 0 0
28 14 1 0 0 0 0
28 20 1 0 0 0 0
29 7 1 0 0 0 0
30 8 1 0 0 0 0
31 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018547
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)CO1)\C(\C)=C(/[H])C(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO6/c1-6-12(2)9-13(3)7-8-15-10-16-17(22)18(24)20(5,28-14(4)23)19(25)21(16,26)11-27-15/h7-10,12,26H,6,11H2,1-5H3/b8-7+,13-9+
> <INCHI_KEY>
AJQIMDBOBJADCM-NJHPPEEMSA-N
> <FORMULA>
C21H25ClO6
> <MOLECULAR_WEIGHT>
408.88
> <EXACT_MASS>
408.1339662
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
42.321262565367654
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl acetate
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
3.242200552666666
> <ALOGPS_LOGS>
-5.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.463618583157436
> <JCHEM_PKA_STRONGEST_BASIC>
-4.345613231726937
> <JCHEM_POLAR_SURFACE_AREA>
89.9
> <JCHEM_REFRACTIVITY>
109.27599999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.94e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-7-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$