Mrv1533004241518422D
16 17 0 0 0 0 999 V2000
0.4323 -2.0127 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
0.7145 -0.4125 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
2.1434 -0.4125 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
3.5724 -0.4125 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 -1.6500 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 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 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
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0980 -1.0942 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
8 9 1 0 0 0 0
9 10 2 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
2 11 1 0 0 0 0
8 12 1 0 0 0 0
12 13 1 0 0 0 0
7 14 1 0 0 0 0
14 15 1 0 0 0 0
2 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256742
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(OC)C=C2C=CC(C)(C)OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3
> <INCHI_KEY>
PTIDGSWTMLSGAH-UHFFFAOYSA-N
> <FORMULA>
C13H16O3
> <MOLECULAR_WEIGHT>
220.268
> <EXACT_MASS>
220.109944375
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
24.27222699411194
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6,7-dimethoxy-2,2-dimethyl-2H-chromene
> <ALOGPS_LOGP>
3.26
> <JCHEM_LOGP>
2.5585266866666663
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.417899083550249
> <JCHEM_POLAR_SURFACE_AREA>
27.69
> <JCHEM_REFRACTIVITY>
63.37780000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.50e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
precocene II
> <JCHEM_VEBER_RULE>
1
$$$$