
 CHEMBL256659

 57 61  0  0  0  0  0  0  0  0999 V2000
    0.9000   11.9642   -0.6324 C   0  0  0  0  0
    0.8151   11.2399   -1.9218 C   0  0  0  0  0
    1.3958   10.0390   -2.3154 C   0  0  0  0  0
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    0.0805   11.7772   -2.9594 N   0  0  0  0  0
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    2.5961    9.3121   -0.3308 N   0  0  0  0  0
    3.4198    8.2758    0.0261 N   0  0  0  0  0
    3.5606    7.5005   -1.0223 C   0  0  0  0  0
    2.8208    7.9875   -2.0645 N   0  0  0  0  0
    2.6833    7.4504   -3.3927 C   0  0  0  0  0
    4.5686    6.0973   -1.1046 S   0  0  0  0  0
    5.8144    6.5029    0.1651 C   0  0  0  0  0
    6.7104    7.6560   -0.2886 C   0  0  0  0  0
    7.7872    7.9680    0.7604 C   0  0  0  0  0
    8.5860    9.1615    0.4234 N   0  0  0  0  0
    9.2979    9.0144   -0.8546 C   0  0  0  0  0
   10.3472   10.0954   -1.1432 C   0  0  0  0  0
   11.7157    9.8363   -0.5391 C   0  0  0  0  0
   11.8929    9.2758    0.7513 C   0  0  0  0  0
   10.7846    8.8252    1.6665 C   0  0  0  0  0
    9.4522    9.5731    1.5395 C   0  0  0  0  0
   13.2341    9.1187    1.1321 C   0  0  0  0  0
   14.3402    9.4756    0.3825 C   0  0  0  0  0
   14.1505   10.0472   -0.8749 C   0  0  0  0  0
   12.8336   10.2254   -1.3156 C   0  0  0  0  0
   15.4930    9.1832    1.0662 N   0  0  0  0  0
   15.0640    8.6625    2.2085 C   0  0  0  0  0
   13.6918    8.5914    2.3083 O   0  0  0  0  0
   15.8351    8.1568    3.3856 C   0  0  0  0  0
   15.5758    8.8739    4.5137 F   0  0  0  0  0
   15.5370    6.8603    3.6761 F   0  0  0  0  0
   17.1819    8.2084    3.1983 F   0  0  0  0  0
    1.0724   11.2906    0.2103 H   0  0  0  0  0
   -0.0345   12.4998   -0.4354 H   0  0  0  0  0
    1.7127   12.6966   -0.6651 H   0  0  0  0  0
   -0.1855   10.9405   -4.9231 H   0  0  0  0  0
    3.0549    8.1886   -4.1085 H   0  0  0  0  0
    1.6271    7.2334   -3.5725 H   0  0  0  0  0
    3.2551    6.5287   -3.5089 H   0  0  0  0  0
    6.4216    5.6052    0.3229 H   0  0  0  0  0
    5.3194    6.7299    1.1149 H   0  0  0  0  0
    6.1160    8.5614   -0.4609 H   0  0  0  0  0
    7.1814    7.3841   -1.2409 H   0  0  0  0  0
    8.4340    7.0922    0.8958 H   0  0  0  0  0
    7.2763    8.1407    1.7163 H   0  0  0  0  0
    8.5517    9.0907   -1.6547 H   0  0  0  0  0
    9.7581    8.0210   -0.9406 H   0  0  0  0  0
    9.9948   11.0873   -0.8345 H   0  0  0  0  0
   10.4551   10.1406   -2.2356 H   0  0  0  0  0
   11.1250    8.9627    2.7015 H   0  0  0  0  0
   10.6383    7.7463    1.5368 H   0  0  0  0  0
    8.8979    9.4610    2.4809 H   0  0  0  0  0
    9.6387   10.6525    1.4649 H   0  0  0  0  0
   14.9957   10.3420   -1.4859 H   0  0  0  0  0
   12.6814   10.6758   -2.2966 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
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  7 11  1  0  0  0
  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL256659

>  <PubChem CID>
11540474

>  <Formula>
C22H23F3N6O2S

>  <Molecular Weight>
492.521000

>  <IUPAC Name>
8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[4,5-i][3]benzazepine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4=C(CC3)C5=C(C=C4)N=C(O5)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(OC=N1)C2=NN=C(N2C)SCCCN3CCC4=C(CC3)C5=C(C=C4)N=C(O5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H23F3N6O2S/c1-13-17(32-12-26-13)19-28-29-21(30(19)2)34-11-3-8-31-9-6-14-4-5-16-18(15(14)7-10-31)33-20(27-16)22(23,24)25/h4-5,12H,3,6-11H2,1-2H3

>  <InChI Key>
ABWRXTVIPWIMTE-UHFFFAOYSA-N

