Mrv1652306031607372D
11 11 0 0 0 0 999 V2000
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 1.6500 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
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 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
4.2868 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 2 0 0 0 0
7 4 1 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341261
> <DATABASE_NAME>
hmdb
> <SMILES>
OCCCOC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
> <INCHI_KEY>
AWVDYRFLCAZENH-UHFFFAOYSA-N
> <FORMULA>
C9H12O2
> <MOLECULAR_WEIGHT>
152.193
> <EXACT_MASS>
152.083729626
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
16.985306339143364
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-phenoxypropan-1-ol
> <ALOGPS_LOGP>
1.57
> <JCHEM_LOGP>
1.1854322773333328
> <ALOGPS_LOGS>
-1.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.898742819099223
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4056898909260003
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
43.678900000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.27e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-phenoxypropan-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$