Mrv0541 05061306472D
23 26 0 0 0 0 999 V2000
2.1434 -5.3625 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
1.4289 0.8250 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
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 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 -2.4750 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
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 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
2.1434 -0.4125 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
3.5724 -0.4125 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
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 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
3 2 2 0 0 0 0
4 2 1 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
10 7 2 0 0 0 0
11 5 2 0 0 0 0
11 6 1 0 0 0 0
12 3 1 0 0 0 0
12 7 1 0 0 0 0
13 8 2 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
14 11 1 0 0 0 0
15 4 2 0 0 0 0
16 12 2 0 0 0 0
16 15 1 0 0 0 0
17 14 2 0 0 0 0
17 16 1 0 0 0 0
18 15 1 0 0 0 0
19 17 1 0 0 0 0
20 18 2 0 0 0 0
21 19 2 0 0 0 0
22 1 1 0 0 0 0
22 13 1 0 0 0 0
23 18 1 0 0 0 0
23 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032909
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C(C=C1)C1=C2C(=O)OC(=O)C3=CC=CC(C=C1)=C23
> <INCHI_IDENTIFIER>
InChI=1S/C19H12O4/c1-22-13-8-5-11(6-9-13)14-10-7-12-3-2-4-15-16(12)17(14)19(21)23-18(15)20/h2-10H,1H3
> <INCHI_KEY>
QJNMPLSUKPHYQK-UHFFFAOYSA-N
> <FORMULA>
C19H12O4
> <MOLECULAR_WEIGHT>
304.2962
> <EXACT_MASS>
304.073558872
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
31.20983107524819
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(4-methoxyphenyl)-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
> <ALOGPS_LOGP>
3.94
> <JCHEM_LOGP>
3.901614495333333
> <ALOGPS_LOGS>
-5.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.823772698707182
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
85.41459999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.63e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(4-methoxyphenyl)-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
> <JCHEM_VEBER_RULE>
0
$$$$