Mrv1652309112100552D
17 18 0 0 0 0 999 V2000
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 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
1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
1.4289 0.8250 0.0000 C 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 1.2375 0.0000 F 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
-1.4289 1.6500 0.0000 N 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
1 6 1 0 0 0 0
3 7 1 0 0 0 0
7 8 3 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
13 15 1 0 0 0 0
11 16 1 0 0 0 0
16 17 3 0 0 0 0
M END
> <DATABASE_ID>
HMDB0245870
> <DATABASE_NAME>
hmdb
> <SMILES>
FC1=CC(=CC(=C1)C#N)C#CC1=CN=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C14H7FN2/c15-14-7-12(6-13(8-14)9-16)4-3-11-2-1-5-17-10-11/h1-2,5-8,10H
> <INCHI_KEY>
CYNKRSTZUHCFNR-UHFFFAOYSA-N
> <FORMULA>
C14H7FN2
> <MOLECULAR_WEIGHT>
222.222
> <EXACT_MASS>
222.059326396
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
22.58826487159705
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-fluoro-5-[2-(pyridin-3-yl)ethynyl]benzonitrile
> <ALOGPS_LOGP>
2.60
> <JCHEM_LOGP>
2.875440870333333
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
3.065806533316287
> <JCHEM_POLAR_SURFACE_AREA>
36.68
> <JCHEM_REFRACTIVITY>
57.675700000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.49e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-5-[2-(pyridin-3-yl)ethynyl]benzonitrile
> <JCHEM_VEBER_RULE>
1
$$$$