Mrv0541 05061307312D
29 32 0 0 0 0 999 V2000
9.3861 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8558 -0.7752 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
5.7158 2.4750 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
5.7158 -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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 C 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
7.1447 0.8250 0.0000 C 0 0 0 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
5.7158 0.8250 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
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 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
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 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
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 2 0 0 0 0
10 9 2 0 0 0 0
11 7 1 0 0 0 0
12 9 1 0 0 0 0
13 8 1 0 0 0 0
15 11 1 0 0 0 0
15 14 1 0 0 0 0
16 12 2 0 0 0 0
16 14 1 0 0 0 0
17 11 2 0 0 0 0
18 12 1 0 0 0 0
19 13 2 0 0 0 0
19 17 1 0 0 0 0
20 14 2 0 0 0 0
21 18 2 0 0 0 0
21 20 1 0 0 0 0
22 1 1 0 0 0 0
22 2 1 0 0 0 0
22 10 1 0 0 0 0
23 15 2 0 0 0 0
24 3 1 0 0 0 0
24 13 1 0 0 0 0
25 4 1 0 0 0 0
25 16 1 0 0 0 0
26 5 1 0 0 0 0
26 19 1 0 0 0 0
27 6 1 0 0 0 0
27 21 1 0 0 0 0
28 17 1 0 0 0 0
28 20 1 0 0 0 0
29 18 1 0 0 0 0
29 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034030
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1OC
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O7/c1-22(2)10-9-12-16(25-4)14-15(23)11-7-8-13(24-3)19(26-5)17(11)28-20(14)21(27-6)18(12)29-22/h7-10H,1-6H3
> <INCHI_KEY>
DLIXREHRECIYQJ-UHFFFAOYSA-N
> <FORMULA>
C22H22O7
> <MOLECULAR_WEIGHT>
398.4059
> <EXACT_MASS>
398.136553058
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
41.90527330752725
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
3.2295785596666655
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.251470985411691
> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002
> <JCHEM_REFRACTIVITY>
107.06249999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.32e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,9,10,12-tetramethoxy-2,2-dimethyl-1,11-dioxatetracen-6-one
> <JCHEM_VEBER_RULE>
0
$$$$