1217
  Mrv0541 02231215202D          

 22 23  0  0  0  0            999 V2000
    5.9370   -1.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -2.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -3.1098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6044   -2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3 19  3  0  0  0  0
  4 20  3  0  0  0  0
  5 21  2  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01217

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3

> <INCHI_KEY>
InChIKey=YBBLVLTVTVSKRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96544035444727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.164045633

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.0284548219999996

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
293.3663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2471925510820268

> <JCHEM_POLAR_SURFACE_AREA>
78.29

> <JCHEM_REFRACTIVITY>
97.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anastrozole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01217

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Anastrozole

> <SYNONYMS>
Anastrozol

$$$$