
 CHEMBL568451

 42 45  0  0  0  0  0  0  0  0999 V2000
    5.5003    1.2650   -1.6669 C   0  0  0  0  0
    4.4694    0.7682   -0.7233 C   0  0  0  0  0
    3.4135    1.4291   -0.1136 C   0  0  0  0  0
    2.5912    0.5209    0.4850 N   0  0  0  0  0
    3.1172   -0.6795    0.3216 N   0  0  0  0  0
    4.3186   -0.5530   -0.3014 N   0  0  0  0  0
    5.1728   -1.6819   -0.3984 C   0  0  0  0  0
    6.5100   -1.5845   -0.7529 C   0  0  0  0  0
    7.3551   -2.6434   -0.8314 N   0  0  0  0  0
    6.8499   -3.8563   -0.5242 C   0  0  0  0  0
    5.5374   -4.0608   -0.1396 C   0  0  0  0  0
    4.6888   -2.9570   -0.0731 C   0  0  0  0  0
    3.1254    2.8539   -0.1163 C   0  0  0  0  0
    1.7849    3.2865   -0.1272 C   0  0  0  0  0
    1.5103    4.6475   -0.0942 C   0  0  0  0  0
    2.5547    5.5587   -0.0535 C   0  0  0  0  0
    3.8824    5.1783   -0.0285 C   0  0  0  0  0
    4.1630    3.8102   -0.0498 C   0  0  0  0  0
    2.0022    6.9053   -0.0251 C   0  0  0  0  0
    2.6879    7.9122    0.0008 O   0  0  0  0  0
    0.4795    6.8328   -0.0318 C   0  0  0  0  0
    0.1666    5.3100   -0.0817 C   0  0  0  0  0
   -0.0591    7.5538   -1.2686 C   0  0  0  0  0
   -0.0601    7.4754    1.2474 C   0  0  0  0  0
    5.7254    0.5283   -2.4441 H   0  0  0  0  0
    6.4199    1.5285   -1.1357 H   0  0  0  0  0
    5.1525    2.1596   -2.1943 H   0  0  0  0  0
    7.0080   -0.6462   -0.9584 H   0  0  0  0  0
    7.5515   -4.6830   -0.5901 H   0  0  0  0  0
    5.1808   -5.0549    0.1068 H   0  0  0  0  0
    3.6551   -3.1118    0.2313 H   0  0  0  0  0
    0.9716    2.5640   -0.1530 H   0  0  0  0  0
    4.6736    5.9196    0.0225 H   0  0  0  0  0
    5.2027    3.4970    0.0092 H   0  0  0  0  0
   -0.4023    4.9835    0.7962 H   0  0  0  0  0
   -0.3941    5.0372   -0.9823 H   0  0  0  0  0
    0.3570    7.1287   -2.1893 H   0  0  0  0  0
    0.2073    8.6170   -1.2560 H   0  0  0  0  0
   -1.1506    7.4795   -1.3236 H   0  0  0  0  0
    0.3609    6.9986    2.1401 H   0  0  0  0  0
   -1.1509    7.3928    1.3008 H   0  0  0  0  0
    0.2014    8.5387    1.2976 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL568451

>  <PubChem CID>
45484929

>  <Formula>
C19H18N4O

>  <Molecular Weight>
318.380000

>  <IUPAC Name>
2,2-dimethyl-5-(5-methyl-1-pyridin-3-yltriazol-4-yl)-3H-inden-1-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(N=NN1C2=CN=CC=C2)C3=CC4=C(C=C3)C(=O)C(C4)(C)C

>  <Isomeric SMILES>
CC1=C(N=NN1C2=CN=CC=C2)C3=CC4=C(C=C3)C(=O)C(C4)(C)C

>  <InChI Std. ID>
InChI=1S/C19H18N4O/c1-12-17(21-22-23(12)15-5-4-8-20-11-15)13-6-7-16-14(9-13)10-19(2,3)18(16)24/h4-9,11H,10H2,1-3H3

>  <InChI Key>
BZIBIEYKXKMKQG-UHFFFAOYSA-N

