
 CHEMBL3659221

 50 54  0  0  0  0  0  0  0  0999 V2000
    7.8322   -2.1752    3.0132 C   0  0  0  0  0
    6.8748   -1.2959    2.2679 C   0  0  0  0  0
    5.8632   -1.9044    1.6103 N   0  0  0  0  0
    4.9633   -1.1304    0.9251 C   0  0  0  0  0
    5.0466    0.2577    0.9089 C   0  0  0  0  0
    6.1228    0.8654    1.5749 C   0  0  0  0  0
    7.0396    0.0816    2.2692 C   0  0  0  0  0
    4.0813    1.0791    0.2911 N   0  0  0  0  0
    4.3718    2.3740   -0.0483 N   0  0  0  0  0
    3.2059    2.8083   -0.5294 C   0  0  0  0  0
    2.2296    1.8257   -0.3569 C   0  0  0  0  0
    2.7631    0.7469    0.2194 N   0  0  0  0  0
    4.0935   -1.9083   -0.0235 C   0  0  0  0  0
    3.8784   -1.4551   -1.1489 O   0  0  0  0  0
    3.6542   -3.1631    0.3523 N   0  0  0  0  0
    3.4536   -3.7300    1.6689 C   0  0  0  0  0
    1.9401   -3.5045    1.8454 C   0  0  0  0  0
    1.4126   -3.6184    0.3934 C   0  0  0  0  0
    2.6965   -3.9366   -0.4034 C   0  0  0  0  0
    3.1110   -5.3874   -0.0612 C   0  0  0  0  0
    3.6942   -5.2218    1.3732 C   0  0  0  0  0
    4.1147   -5.9995   -1.0484 C   0  0  0  0  0
    5.3279   -5.2505   -1.0847 O   0  0  0  0  0
    6.3578   -5.8946   -1.7381 C   0  0  0  0  0
    6.1700   -7.1038   -2.3127 N   0  0  0  0  0
    7.2180   -7.7314   -2.9224 N   0  0  0  0  0
    8.4248   -7.1293   -2.9437 C   0  0  0  0  0
    8.6491   -5.8906   -2.3727 C   0  0  0  0  0
    7.5818   -5.2548   -1.7523 C   0  0  0  0  0
    7.6958   -3.2235    2.7283 H   0  0  0  0  0
    7.6638   -2.0839    4.0903 H   0  0  0  0  0
    8.8656   -1.8964    2.7842 H   0  0  0  0  0
    6.2381    1.9481    1.5863 H   0  0  0  0  0
    7.8631    0.5462    2.8027 H   0  0  0  0  0
    3.1274    3.8012   -0.9503 H   0  0  0  0  0
    1.1769    1.8471   -0.6022 H   0  0  0  0  0
    4.0527   -3.3231    2.4824 H   0  0  0  0  0
    1.4778   -4.2344    2.5175 H   0  0  0  0  0
    1.7375   -2.4999    2.2333 H   0  0  0  0  0
    0.9876   -2.6570    0.0826 H   0  0  0  0  0
    0.6389   -4.3854    0.2895 H   0  0  0  0  0
    2.6325   -3.6966   -1.4669 H   0  0  0  0  0
    2.2316   -6.0433   -0.0424 H   0  0  0  0  0
    4.7661   -5.4488    1.3992 H   0  0  0  0  0
    3.1945   -5.8783    2.0929 H   0  0  0  0  0
    3.6724   -6.0191   -2.0524 H   0  0  0  0  0
    4.3069   -7.0303   -0.7225 H   0  0  0  0  0
    9.2133   -7.6833   -3.4396 H   0  0  0  0  0
    9.6304   -5.4325   -2.4072 H   0  0  0  0  0
    7.6963   -4.2845   -1.2824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3659221

>  <PubChem CID>
90413513

>  <Formula>
C20H21N7O2

>  <Molecular Weight>
391.435000

>  <IUPAC Name>
[6-methyl-3-(triazol-2-yl)pyridin-2-yl]-[3-(pyridazin-3-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NN=CC=C5

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NN=CC=C5

>  <InChI Std. ID>
InChI=1S/C20H21N7O2/c1-13-4-6-17(27-22-9-10-23-27)19(24-13)20(28)26-15-5-7-16(26)14(11-15)12-29-18-3-2-8-21-25-18/h2-4,6,8-10,14-16H,5,7,11-12H2,1H3

>  <InChI Key>
DMHRIBXCAZSILN-UHFFFAOYSA-N

