Mrv1652309112108462D
23 25 0 0 0 0 999 V2000
0.1788 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 -0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2337 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8837 0.2893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 -0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 -0.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5413 0.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3663 0.2893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 -0.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 -1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 -1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 -1.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 1.1143 0.0000 F 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
6 7 1 0 0 0 0
7 8 3 0 0 0 0
3 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
10 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 3 0 0 0 0
9 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
18 22 1 0 0 0 0
9 23 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0249857
> <DATABASE_NAME>
hmdb
> <SMILES>
FC(N1C=NC=N1)(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N
> <INCHI_IDENTIFIER>
InChI=1S/C17H10FN5/c18-17(23-12-21-11-22-23,15-5-1-13(9-19)2-6-15)16-7-3-14(10-20)4-8-16/h1-8,11-12H
> <INCHI_KEY>
PZDLRBUQYWMNBR-UHFFFAOYSA-N
> <FORMULA>
C17H10FN5
> <MOLECULAR_WEIGHT>
303.3
> <EXACT_MASS>
303.092023505
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
29.69799209836635
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-[(4-cyanophenyl)(fluoro)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
> <ALOGPS_LOGP>
2.27
> <JCHEM_LOGP>
3.5061387206666668
> <ALOGPS_LOGS>
-3.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
1.8464495863116654
> <JCHEM_POLAR_SURFACE_AREA>
78.29
> <JCHEM_REFRACTIVITY>
94.5605
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-cyanophenyl)(fluoro)1,2,4-triazol-1-ylmethyl]benzonitrile
> <JCHEM_VEBER_RULE>
0
$$$$