Mrv1902 01281923362D          

 22 23  0  0  0  0            999 V2000
   -0.7145   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    1.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    1.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -2.3368    0.0000 C   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 17  2  0  0  0  0
 17  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  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
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  3  0  0  0  0
  8 15  1  0  0  0  0
 16  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 18 21  1  0  0  0  0
 22 18  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>
YBBLVLTVTVSKRW-UHFFFAOYSA-N

> <FORMULA>
C17H19N5

> <MOLECULAR_WEIGHT>
293.3663

> <EXACT_MASS>
293.164045633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96544035444743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.0284548219999996

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9978867807338194

> <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>
mitoxantrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01217

> <SECONDARY_ACCESSION_NUMBERS>
APRD00016

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Anastrozole

> <SYNONYMS>
Anastrozol; Anastrozole; α,α,α',α'-Tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-m-benzenediacetonitrile

> <PRODUCTS>
Accel-anastrozole Tablets; Ach-anastrozole; Ag-anastrozole; Anastrozole; Apo-anastrozole; Arimidex; Auro-anastrozole; Bio-anastrozole; Ccp-anastrozole; Dom-anastrozole; Ipg-anastrozole; Jamp Anastrozole Tablets; Jamp-anastrozole; Mar-anastrozole; Med-anastrozole; Mint-anastrozole; Mylan-anastrozole; Nat-anastrozole; PMS-anastrozole; Ran-anastrozole; Riva-anastrozole; Sandoz Anastrozole; Taro-anastrozole; Testosterone / Anastrozole; Testozole; Teva-anastrozole; Van-anastrozole; Zinda-anastrozole

> <INTERNATIONAL_BRANDS>
Asiolex

$$$$