
 SCHEMBL18104073

 52 55  0  0  0  0  0  0  0  0999 V2000
    5.4809   -3.2986    0.0042 C   0  0  0  0  0
    5.2159   -1.9081   -0.4902 C   0  0  0  0  0
    5.9328   -0.8364    0.0304 C   0  0  0  0  0
    5.6985    0.4466   -0.4658 C   0  0  0  0  0
    4.7097    0.6084   -1.4388 C   0  0  0  0  0
    4.0230   -0.5078   -1.8993 C   0  0  0  0  0
    4.2733   -1.7592   -1.4470 N   0  0  0  0  0
    2.9482   -0.3597   -2.9349 C   0  0  0  0  0
    6.4240    1.6127    0.0188 C   0  0  0  0  0
    7.7302    1.6723    0.4780 C   0  0  0  0  0
    8.8044    0.6268    0.5447 C   0  0  0  0  0
   10.2197    1.1976    0.5339 C   0  0  0  0  0
   10.6559    1.6731    1.8079 O   0  0  0  0  0
    9.7157    2.4726    2.5433 C   0  0  0  0  0
    8.9940    3.5128    1.6809 C   0  0  0  0  0
    7.8860    2.9826    0.8944 N   0  0  0  0  0
    6.7845    3.7042    0.4621 C   0  0  0  0  0
    5.8681    2.8682    0.0094 N   0  0  0  0  0
    6.6102    5.1650    0.4924 C   0  0  0  0  0
    5.3286    5.6983    0.6806 C   0  0  0  0  0
    5.1170    7.0818    0.6511 C   0  0  0  0  0
    6.1792    7.9697    0.4230 C   0  0  0  0  0
    7.4582    7.4411    0.2454 C   0  0  0  0  0
    7.6651    6.0556    0.2594 C   0  0  0  0  0
    5.8802    9.3047    0.3961 O   0  0  0  0  0
    6.8197   10.1955   -0.1886 C   0  0  0  0  0
    7.9090   10.2955    0.6114 F   0  0  0  0  0
    7.2237    9.7295   -1.3953 F   0  0  0  0  0
    3.5015    7.6612    0.8747 Cl  0  0  0  0  0
   10.4948    3.1794    3.6544 C   0  0  0  0  0
   11.2245    4.1977    3.1171 F   0  0  0  0  0
    4.8258   -4.0217   -0.4918 H   0  0  0  0  0
    5.3025   -3.3588    1.0823 H   0  0  0  0  0
    6.5180   -3.5800   -0.2044 H   0  0  0  0  0
    6.6497   -1.0150    0.8221 H   0  0  0  0  0
    4.4787    1.5954   -1.8293 H   0  0  0  0  0
    2.5232   -1.3341   -3.1974 H   0  0  0  0  0
    3.3572    0.0892   -3.8451 H   0  0  0  0  0
    2.1401    0.2714   -2.5522 H   0  0  0  0  0
    8.6550    0.0108    1.4383 H   0  0  0  0  0
    8.7040   -0.0209   -0.3346 H   0  0  0  0  0
   10.9208    0.4037    0.2540 H   0  0  0  0  0
   10.3392    1.9935   -0.2108 H   0  0  0  0  0
    9.0043    1.7911    3.0258 H   0  0  0  0  0
    8.5652    4.2829    2.3324 H   0  0  0  0  0
    9.6886    3.9738    0.9715 H   0  0  0  0  0
    4.4849    5.0263    0.8303 H   0  0  0  0  0
    8.3225    8.0773    0.0735 H   0  0  0  0  0
    8.6679    5.6966    0.0466 H   0  0  0  0  0
    6.3716   11.1842   -0.3162 H   0  0  0  0  0
   11.1921    2.5003    4.1537 H   0  0  0  0  0
    9.8201    3.6168    4.3960 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 29  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL18104073

>  <PubChem CID>
122580902

>  <Formula>
C22H21ClF3N3O2

>  <Molecular Weight>
451.874000

>  <IUPAC Name>
(6S)-3-[3-chloro-4-(difluoromethoxy)phenyl]-1-(2,6-dimethylpyridin-4-yl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC(=N1)C)C2=C3CCOC(CN3C(=N2)C4=CC(=C(C=C4)OC(F)F)Cl)CF

>  <Isomeric SMILES>
CC1=CC(=CC(=N1)C)C2=C3CCO[C@@H](CN3C(=N2)C4=CC(=C(C=C4)OC(F)F)Cl)CF

>  <InChI Std. ID>
InChI=1S/C22H21ClF3N3O2/c1-12-7-15(8-13(2)27-12)20-18-5-6-30-16(10-24)11-29(18)21(28-20)14-3-4-19(17(23)9-14)31-22(25)26/h3-4,7-9,16,22H,5-6,10-11H2,1-2H3/t16-/m1/s1

>  <InChI Key>
BBWXENOGQJOESD-MRXNPFEDSA-N

