Mrv1533004151516542D
17 20 0 0 0 0 999 V2000
2.6146 1.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 1.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8909 1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7145 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1672 0.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7962 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9726 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6962 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 -0.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 -0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0188 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4477 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
3 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
1 17 1 0 0 0 0
9 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250204
> <DATABASE_NAME>
hmdb
> <SMILES>
C1OC2=CC=CC=C2C2OC3=CC=CC=C3C12
> <INCHI_IDENTIFIER>
InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2
> <INCHI_KEY>
LZEPVVDVBJUKSG-UHFFFAOYSA-N
> <FORMULA>
C15H12O2
> <MOLECULAR_WEIGHT>
224.259
> <EXACT_MASS>
224.083729626
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
23.736460628010597
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene
> <ALOGPS_LOGP>
3.52
> <JCHEM_LOGP>
2.9704599836666663
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.575595687745142
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
64.61700000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.98e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11,13,15-hexaene
> <JCHEM_VEBER_RULE>
1
$$$$