1006
  Mrv0541 02231215102D          

 22 24  0  0  0  0            999 V2000
    2.9558    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    2.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 20  2  0  0  0  0
  3 13  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  3  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4803

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC1=CC=C(C=C1)C(N1C=NC=N1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

> <INCHI_KEY>
HPJKCIUCZWXJDR-UHFFFAOYSA-N

> <FORMULA>
C17H11N5

> <MOLECULAR_WEIGHT>
285.3027

> <EXACT_MASS>
285.101445377

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.58909479310946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.9354919133333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1733026282717627

> <JCHEM_POLAR_SURFACE_AREA>
78.28999999999999

> <JCHEM_REFRACTIVITY>
94.4741

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
letrozole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4803

> <NAME>
Letrozole

> <CAS>
112809-51-5

> <SYNONYMS>
Femara; Letrozol

> <TYPES>
Organic Compound; Amine; Nitrile; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound; Aromatase Inhibitor

$$$$