
 CHEMBL3403625

 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.7471   -1.9160   -0.1241 C   0  0  0  0  0
   -3.1464   -1.5752    0.3672 C   0  0  0  0  0
   -3.6882   -0.4674   -0.3600 O   0  0  0  0  0
   -2.9757    0.7716   -0.1642 C   0  0  0  0  0
   -1.5129    0.5309   -0.3795 C   0  0  0  0  0
   -0.4953    1.4083   -0.6887 C   0  0  0  0  0
    0.7302    0.6978   -0.5928 C   0  0  0  0  0
    0.4267   -0.6299   -0.2867 C   0  0  0  0  0
   -0.9457   -0.7130   -0.2451 N   0  0  0  0  0
    1.4308   -1.5872   -0.0849 C   0  0  0  0  0
    2.7649   -1.1629   -0.1727 C   0  0  0  0  0
    3.0961    0.1538   -0.4939 C   0  0  0  0  0
    2.0785    1.0882   -0.7133 C   0  0  0  0  0
    4.4404    0.4337   -0.5150 O   0  0  0  0  0
    4.8208    1.5781   -1.2775 C   0  0  0  0  0
    6.2928    1.8727   -1.0867 C   0  0  0  0  0
    6.6986    3.1682   -0.7150 C   0  0  0  0  0
    8.0512    3.4966   -0.6191 C   0  0  0  0  0
    9.0094    2.5070   -0.8498 C   0  0  0  0  0
    8.6238    1.2109   -1.2105 C   0  0  0  0  0
    7.2660    0.8972   -1.3362 C   0  0  0  0  0
    9.6214    0.2200   -1.4773 C   0  0  0  0  0
   10.4392   -0.5769   -1.7027 N   0  0  0  0  0
    8.5603    4.7284   -0.3222 O   0  0  0  0  0
    7.6752    5.8368   -0.3822 C   0  0  0  0  0
    6.8196    5.8208    0.6618 F   0  0  0  0  0
    8.3987    6.9756   -0.3211 F   0  0  0  0  0
    6.9730    5.8498   -1.5364 F   0  0  0  0  0
   -3.2625    1.3513    1.2212 C   0  0  0  0  0
   -2.7531    2.7578    1.3298 C   0  0  0  0  0
   -2.9731    3.6750    0.5581 O   0  0  0  0  0
   -1.9904    2.9502    2.4242 O   0  0  0  0  0
   -1.7884   -2.3491   -1.1300 H   0  0  0  0  0
   -1.2528   -2.6154    0.5554 H   0  0  0  0  0
   -3.8096   -2.4319    0.2085 H   0  0  0  0  0
   -3.1554   -1.3610    1.4409 H   0  0  0  0  0
   -3.3418    1.4570   -0.9380 H   0  0  0  0  0
   -0.6113    2.4660   -0.8910 H   0  0  0  0  0
    1.1970   -2.6178    0.1600 H   0  0  0  0  0
    3.5600   -1.8821    0.0132 H   0  0  0  0  0
    2.2718    2.1293   -0.9327 H   0  0  0  0  0
    4.2653    2.4645   -0.9579 H   0  0  0  0  0
    4.6302    1.3965   -2.3426 H   0  0  0  0  0
    5.9276    3.9086   -0.5132 H   0  0  0  0  0
   10.0660    2.7567   -0.7643 H   0  0  0  0  0
    6.9612   -0.1062   -1.6319 H   0  0  0  0  0
   -2.7995    0.7430    2.0073 H   0  0  0  0  0
   -4.3381    1.3591    1.4292 H   0  0  0  0  0
   -1.6986    3.8837    2.3609 H   0  0  0  0  0
  1  2  1  0  0  0
  1  9  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 37  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 46  1  0  0  0
 22 23  3  0  0  0
 24 25  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3403625

>  <PubChem CID>
49873196

>  <Formula>
C22H17F3N2O5

>  <Molecular Weight>
446.382000

>  <IUPAC Name>
2-[8-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-1-yl]acetic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1COC(C2=CC3=C(N21)C=CC(=C3)OCC4=CC(=CC(=C4)C#N)OC(F)(F)F)CC(=O)O

>  <Isomeric SMILES>
C1COC(C2=CC3=C(N21)C=CC(=C3)OCC4=CC(=CC(=C4)C#N)OC(F)(F)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H17F3N2O5/c23-22(24,25)32-17-6-13(11-26)5-14(7-17)12-31-16-1-2-18-15(8-16)9-19-20(10-21(28)29)30-4-3-27(18)19/h1-2,5-9,20H,3-4,10,12H2,(H,28,29)

>  <InChI Key>
AATFDQYTMDDOJM-UHFFFAOYSA-N

