
 CHEMBL2413372

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.4786    0.5739    1.9927 C   0  0  0  0  0
    4.1529    1.1448    2.2011 N   0  0  0  0  0
    3.5695    0.9734    3.5297 C   0  0  0  0  0
    3.9889    2.0003    4.5643 C   0  0  0  0  0
    4.7264    3.1554    4.2558 C   0  0  0  0  0
    5.0525    4.0788    5.2535 C   0  0  0  0  0
    4.6345    3.8579    6.5596 C   0  0  0  0  0
    3.8986    2.7286    6.8905 C   0  0  0  0  0
    3.5777    1.8026    5.8965 C   0  0  0  0  0
    4.9386    4.7491    7.5123 F   0  0  0  0  0
    3.3803    1.7324    1.2047 C   0  0  0  0  0
    2.2597    2.2050    1.4331 O   0  0  0  0  0
    3.9297    1.7917   -0.2094 C   0  0  0  0  0
    4.6822    3.0651   -0.3811 C   0  0  0  0  0
    5.9800    3.1978   -0.1709 N   0  0  0  0  0
    6.2553    4.5361   -0.3642 C   0  0  0  0  0
    5.1192    5.2209   -0.7365 C   0  0  0  0  0
    4.1058    4.2678   -0.7641 N   0  0  0  0  0
    2.7937    4.5789   -1.1280 C   0  0  0  0  0
    2.4818    5.8433   -1.4627 C   0  0  0  0  0
    3.5189    6.8618   -1.4158 C   0  0  0  0  0
    4.7844    6.5652   -1.0636 C   0  0  0  0  0
    7.8405    5.2028   -0.1190 S   0  0  0  0  0
    8.2465    5.6349   -1.4439 O   0  0  0  0  0
    7.6555    6.1256    0.9857 O   0  0  0  0  0
    8.7767    3.7697    0.3990 C   0  0  0  0  0
   10.1834    4.1840    0.7358 C   0  0  0  0  0
   10.5171    4.5638    2.0440 C   0  0  0  0  0
   11.8216    4.9454    2.3577 C   0  0  0  0  0
   12.8030    4.9537    1.3690 C   0  0  0  0  0
   12.4809    4.5842    0.0646 C   0  0  0  0  0
   11.1771    4.2021   -0.2527 C   0  0  0  0  0
    5.3582   -0.4548    1.6416 H   0  0  0  0  0
    6.0439    0.5759    2.9293 H   0  0  0  0  0
    6.0477    1.1368    1.2541 H   0  0  0  0  0
    3.8507   -0.0276    3.8816 H   0  0  0  0  0
    2.4761    0.9930    3.4574 H   0  0  0  0  0
    5.0459    3.3589    3.2364 H   0  0  0  0  0
    5.6191    4.9737    5.0156 H   0  0  0  0  0
    3.5722    2.5805    7.9148 H   0  0  0  0  0
    2.9896    0.9264    6.1635 H   0  0  0  0  0
    3.0916    1.7153   -0.9102 H   0  0  0  0  0
    4.5656    0.9272   -0.4199 H   0  0  0  0  0
    2.0588    3.7842   -1.1270 H   0  0  0  0  0
    1.4770    6.1301   -1.7542 H   0  0  0  0  0
    3.2395    7.8814   -1.6652 H   0  0  0  0  0
    5.5475    7.3381   -1.0232 H   0  0  0  0  0
    8.7695    3.0372   -0.4145 H   0  0  0  0  0
    8.2864    3.3313    1.2747 H   0  0  0  0  0
    9.7618    4.5748    2.8280 H   0  0  0  0  0
   12.0704    5.2431    3.3731 H   0  0  0  0  0
   13.8179    5.2560    1.6135 H   0  0  0  0  0
   13.2449    4.5998   -0.7085 H   0  0  0  0  0
   10.9426    3.9268   -1.2795 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2413372

>  <PubChem CID>
54579585

>  <Formula>
C24H22FN3O3S

>  <Molecular Weight>
451.516000

>  <IUPAC Name>
2-(1-benzylsulfonylimidazo[1,5-a]pyridin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC1=CC=C(C=C1)F)C(=O)CC2=NC(=C3N2C=CC=C3)S(=O)(=O)CC4=CC=CC=C4

>  <Isomeric SMILES>
CN(CC1=CC=C(C=C1)F)C(=O)CC2=NC(=C3N2C=CC=C3)S(=O)(=O)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H22FN3O3S/c1-27(16-18-10-12-20(25)13-11-18)23(29)15-22-26-24(21-9-5-6-14-28(21)22)32(30,31)17-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3

>  <InChI Key>
AIXNJBWVNGPEMF-UHFFFAOYSA-N

