Mrv1652309112108552D
20 22 0 0 0 0 999 V2000
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 N 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
3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 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
2 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
9 14 1 0 0 0 0
12 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
15 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0249951
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=CC(CC2=CN=C(C=C2)C2=CC=CC=C2)=CN=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2/c1-14-9-16(12-19-11-14)10-15-7-8-18(20-13-15)17-5-3-2-4-6-17/h2-9,11-13H,10H2,1H3
> <INCHI_KEY>
FLLIVPRKOUZFTG-UHFFFAOYSA-N
> <FORMULA>
C18H16N2
> <MOLECULAR_WEIGHT>
260.34
> <EXACT_MASS>
260.131348523
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
29.757409084806547
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-[(5-methylpyridin-3-yl)methyl]-2-phenylpyridine
> <ALOGPS_LOGP>
3.65
> <JCHEM_LOGP>
4.1761920660000005
> <ALOGPS_LOGS>
-4.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
5.929206092741066
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
81.28680000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.66e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-methylpyridin-3-yl)methyl]-2-phenylpyridine
> <JCHEM_VEBER_RULE>
1
$$$$