Mrv1533004241517452D
11 12 0 0 0 0 999 V2000
0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 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 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
2 11 1 0 0 0 0
5 11 1 0 0 0 0
M END
> <DATABASE_ID>
NP0046266
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1COC2=CC(C)=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h3-5,8H,6H2,1-2H3
> <INCHI_KEY>
NUGFZCHRZRZHLK-UHFFFAOYSA-N
> <FORMULA>
C10H12O
> <MOLECULAR_WEIGHT>
148.205
> <EXACT_MASS>
148.088815006
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
17.18445735435192
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,6-dimethyl-2,3-dihydro-1-benzofuran
> <ALOGPS_LOGP>
3.19
> <JCHEM_LOGP>
2.733857272333333
> <ALOGPS_LOGS>
-2.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.846968825486248
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
45.3436
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.39e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethyl-2,3-dihydro-1-benzofuran
> <JCHEM_VEBER_RULE>
1
$$$$