Mrv0541 05061312242D
22 25 0 0 0 0 999 V2000
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
1.4289 -4.9500 0.0000 O 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
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
7 4 1 0 0 0 0
8 5 2 0 0 0 0
9 6 2 0 0 0 0
10 4 2 0 0 0 0
10 5 1 0 0 0 0
11 2 1 0 0 0 0
11 6 1 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
13 10 1 0 0 0 0
14 3 2 0 0 0 0
15 11 2 0 0 0 0
15 14 1 0 0 0 0
16 13 2 0 0 0 0
16 15 1 0 0 0 0
17 14 1 0 0 0 0
18 16 1 0 0 0 0
19 12 1 0 0 0 0
20 17 2 0 0 0 0
21 18 2 0 0 0 0
22 17 1 0 0 0 0
22 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0041121
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC=C(C=C1)C1=C2C(=O)OC(=O)C3=CC=CC(C=C1)=C23
> <INCHI_IDENTIFIER>
InChI=1S/C18H10O4/c19-12-7-4-10(5-8-12)13-9-6-11-2-1-3-14-15(11)16(13)18(21)22-17(14)20/h1-9,19H
> <INCHI_KEY>
YFQUGKAERRJRCN-UHFFFAOYSA-N
> <FORMULA>
C18H10O4
> <MOLECULAR_WEIGHT>
290.2696
> <EXACT_MASS>
290.057908808
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
29.11714213615511
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
> <ALOGPS_LOGP>
3.71
> <JCHEM_LOGP>
3.7557204393333325
> <ALOGPS_LOGS>
-4.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.669485729839913
> <JCHEM_PKA_STRONGEST_BASIC>
-5.493456126121264
> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994
> <JCHEM_REFRACTIVITY>
80.93229999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(4-hydroxyphenyl)-3-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
> <JCHEM_VEBER_RULE>
0
$$$$