Mrv1652306172222012D
27 31 0 0 1 0 999 V2000
5.5403 4.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 6.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1732 2.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6289 3.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 2.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 2.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 5.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 3.5351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2611 3.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9820 3.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8788 5.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5996 4.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9674 4.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 3.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 4.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0700 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 3.9164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5256 5.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 4.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 6.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 3.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1586 3.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 4.7300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1103 3.1538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0845 4.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
11 5 2 0 0 0 0
12 8 2 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
14 13 2 0 0 0 0
15 10 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
18 16 2 0 0 0 0
19 9 1 0 0 0 0
20 17 2 0 0 0 0
21 1 1 0 0 0 0
21 10 1 0 0 0 0
22 2 1 0 0 0 0
22 12 1 0 0 0 0
23 7 1 0 0 0 0
23 19 1 0 0 0 0
24 11 1 0 0 0 0
24 18 1 0 0 0 0
25 13 1 0 0 0 0
25 19 1 0 0 0 0
9 26 1 1 0 0 0
19 27 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0055658
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12OCC[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC1=CC=CC(OC)=C1C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m0/s1
> <INCHI_KEY>
WSBZDTWHZJNGKQ-ZRNGKTOUSA-N
> <FORMULA>
C19H16O6
> <MOLECULAR_WEIGHT>
340.331
> <EXACT_MASS>
340.094688235
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
34.17272571497919
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14,16,18-hexaen-13-one
> <JCHEM_LOGP>
2.582506701999999
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6053847984840837
> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001
> <JCHEM_REFRACTIVITY>
88.0918
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(3S,7R)-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,9,11,14,16,18-hexaen-13-one
> <JCHEM_VEBER_RULE>
0
$$$$