
 CHEMBL3605300

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.7996    0.4446    0.4641 C   0  0  0  0  0
    2.3130    0.3930    0.2073 C   0  0  0  0  0
    2.9227   -0.8304    0.9782 C   0  0  0  0  0
    4.4013   -0.7734    1.1378 N   0  0  0  0  0
    4.9432    0.4197    1.8377 C   0  0  0  0  0
    4.1547    1.5911    1.4241 C   0  0  0  0  0
    2.9868    1.6264    0.7114 C   0  0  0  0  0
    2.5809    2.9206    0.5417 N   0  0  0  0  0
    3.5039    3.6197    1.1878 C   0  0  0  0  0
    4.5141    2.8605    1.7426 O   0  0  0  0  0
    3.6027    5.0942    1.3725 C   0  0  0  0  0
    2.9942    5.3982    2.6277 O   0  0  0  0  0
    2.9333    6.7166    2.9847 C   0  0  0  0  0
    2.2367    6.9656    4.1706 C   0  0  0  0  0
    2.1006    8.2667    4.6569 C   0  0  0  0  0
    2.6657    9.3302    3.9582 C   0  0  0  0  0
    3.3635    9.0899    2.7757 C   0  0  0  0  0
    3.4980    7.7859    2.2877 C   0  0  0  0  0
    5.0798   -1.9976    1.1172 C   0  0  0  0  0
    4.5185   -3.0809    0.9507 O   0  0  0  0  0
    6.5501   -2.0198    1.3088 C   0  0  0  0  0
    7.3982   -1.2222    0.5278 C   0  0  0  0  0
    8.7786   -1.2734    0.7322 C   0  0  0  0  0
    9.3003   -2.1440    1.6845 C   0  0  0  0  0
    8.4704   -2.9743    2.4312 C   0  0  0  0  0
    7.0890   -2.9174    2.2398 C   0  0  0  0  0
   10.6246   -2.1901    1.8776 F   0  0  0  0  0
    2.5695    0.2271   -1.3000 C   0  0  0  0  0
    0.5812    0.5955    1.5279 H   0  0  0  0  0
    0.3127   -0.4855    0.1503 H   0  0  0  0  0
    0.3297    1.2699   -0.0838 H   0  0  0  0  0
    2.5153   -0.8835    1.9978 H   0  0  0  0  0
    2.6289   -1.7599    0.4764 H   0  0  0  0  0
    5.9964    0.5768    1.6099 H   0  0  0  0  0
    4.8461    0.2436    2.9140 H   0  0  0  0  0
    3.0709    5.5953    0.5553 H   0  0  0  0  0
    4.6578    5.3915    1.3743 H   0  0  0  0  0
    1.7931    6.1377    4.7186 H   0  0  0  0  0
    1.5543    8.4470    5.5788 H   0  0  0  0  0
    2.5627   10.3448    4.3342 H   0  0  0  0  0
    3.8056    9.9206    2.2310 H   0  0  0  0  0
    4.0512    7.6460    1.3655 H   0  0  0  0  0
    6.9903   -0.5665   -0.2375 H   0  0  0  0  0
    9.4504   -0.6489    0.1514 H   0  0  0  0  0
    8.9036   -3.6627    3.1502 H   0  0  0  0  0
    6.4340   -3.5750    2.8076 H   0  0  0  0  0
    3.6413    0.1688   -1.5228 H   0  0  0  0  0
    2.1652    1.0743   -1.8667 H   0  0  0  0  0
    2.0987   -0.6853   -1.6831 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
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 11 37  1  0  0  0
 12 13  1  0  0  0
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 13 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
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 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3605300

>  <PubChem CID>
122186366

>  <Formula>
C22H21FN2O3

>  <Molecular Weight>
380.419000

>  <IUPAC Name>
[7,7-dimethyl-2-(phenoxymethyl)-4,6-dihydro-[1,3]oxazolo[5,4-c]pyridin-5-yl]-(4-fluorophenyl)methanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CN(CC2=C1N=C(O2)COC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F)C

>  <Isomeric SMILES>
CC1(CN(CC2=C1N=C(O2)COC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F)C

>  <InChI Std. ID>
InChI=1S/C22H21FN2O3/c1-22(2)14-25(21(26)15-8-10-16(23)11-9-15)12-18-20(22)24-19(28-18)13-27-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3

>  <InChI Key>
AMWBCTJDWPRVAG-UHFFFAOYSA-N

