Mrv0541 02241221272D
13 14 0 0 0 0 999 V2000
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -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 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
4 9 1 0 0 0 0
3 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
1 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302545
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=CC=C(C=N1)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H11N/c1-10-7-8-12(9-13-10)11-5-3-2-4-6-11/h2-9H,1H3
> <INCHI_KEY>
JXNAIOCJWBJGFQ-UHFFFAOYSA-N
> <FORMULA>
C12H11N
> <MOLECULAR_WEIGHT>
169.2224
> <EXACT_MASS>
169.089149357
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
19.57717178556508
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methyl-5-phenylpyridine
> <JCHEM_LOGP>
2.53416892
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.383689380981657
> <JCHEM_POLAR_SURFACE_AREA>
12.89
> <JCHEM_REFRACTIVITY>
53.628800000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-phenylpyridine
> <JCHEM_VEBER_RULE>
1
$$$$