Mrv0541 05161317542D
20 23 0 0 0 0 999 V2000
4.1250 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 3 2 0 0 0 0
8 4 2 0 0 0 0
9 5 2 0 0 0 0
10 6 2 0 0 0 0
11 4 1 0 0 0 0
11 5 1 0 0 0 0
12 3 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
15 13 2 0 0 0 0
16 10 1 0 0 0 0
16 14 2 0 0 0 0
17 11 2 0 0 0 0
17 13 1 0 0 0 0
18 12 2 0 0 0 0
18 14 1 0 0 0 0
18 17 1 0 0 0 0
19 1 1 0 0 0 0
19 15 1 0 0 0 0
20 2 1 0 0 0 0
20 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0060337
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C3
> <INCHI_IDENTIFIER>
InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3
> <INCHI_KEY>
WFKVWBRLOQDNIT-UHFFFAOYSA-N
> <FORMULA>
C18H14O2
> <MOLECULAR_WEIGHT>
262.3026
> <EXACT_MASS>
262.099379692
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
28.95705760369404
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,6-dimethoxypyrene
> <ALOGPS_LOGP>
4.79
> <JCHEM_LOGP>
3.9685849493333336
> <ALOGPS_LOGS>
-6.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.548005798845773
> <JCHEM_POLAR_SURFACE_AREA>
18.46
> <JCHEM_REFRACTIVITY>
79.649
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.23e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,6-dimethoxypyrene
> <JCHEM_VEBER_RULE>
1
$$$$