Mrv1652309112114252D
10 11 0 0 0 0 999 V2000
1.4289 -1.6500 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 O 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 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 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
1 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0253618
> <DATABASE_NAME>
hmdb
> <SMILES>
C1CC2=CC=CC=C2CO1
> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2
> <INCHI_KEY>
HEBMCVBCEDMUOF-UHFFFAOYSA-N
> <FORMULA>
C9H10O
> <MOLECULAR_WEIGHT>
134.178
> <EXACT_MASS>
134.073164942
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
14.910560150456968
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4-dihydro-1H-2-benzopyran
> <ALOGPS_LOGP>
2.06
> <JCHEM_LOGP>
1.8889110586666664
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.156576720669776
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
40.9347
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.39e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
isochroman
> <JCHEM_VEBER_RULE>
1
$$$$