
 CHEMBL3897804

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.4008    2.7673   -1.8420 C   0  0  0  0  0
    2.3790    2.5551   -0.3279 C   0  0  0  0  0
    1.0129    2.0140    0.0907 C   0  0  0  0  0
    3.3402    1.5707    0.0776 O   0  0  0  0  0
    4.6690    1.8328   -0.0831 C   0  0  0  0  0
    5.5108    0.7303   -0.2720 C   0  0  0  0  0
    6.8870    0.9541   -0.4926 C   0  0  0  0  0
    7.4351    2.2449   -0.5058 C   0  0  0  0  0
    6.5828    3.3242   -0.2632 C   0  0  0  0  0
    5.2154    3.1203   -0.0457 C   0  0  0  0  0
    8.8486    2.4698   -0.7742 C   0  0  0  0  0
    9.5407    3.5868   -0.8663 N   0  0  0  0  0
   10.8422    3.2167   -1.1570 N   0  0  0  0  0
   10.8514    1.9004   -1.2215 C   0  0  0  0  0
    9.6157    1.3581   -0.9905 O   0  0  0  0  0
   11.9355    0.9641   -1.4852 C   0  0  0  0  0
   13.2383    1.4363   -1.6897 C   0  0  0  0  0
   14.3067    0.5524   -1.9262 C   0  0  0  0  0
   14.0621   -0.8295   -1.9906 C   0  0  0  0  0
   15.1725   -1.8260   -2.2047 C   0  0  0  0  0
   16.4630   -1.1983   -2.7306 C   0  0  0  0  0
   16.8285    0.0931   -1.9795 C   0  0  0  0  0
   15.6874    1.1236   -2.1612 C   0  0  0  0  0
   17.1044   -0.1724   -0.4741 C   0  0  0  0  0
   17.6870    0.9857    0.1274 O   0  0  0  0  0
   18.0778    0.6637   -2.5533 N   0  0  0  0  0
   12.7620   -1.3048   -1.7825 C   0  0  0  0  0
   11.7119   -0.4186   -1.5355 C   0  0  0  0  0
    5.0241   -0.6993   -0.2884 C   0  0  0  0  0
    5.2259   -1.2847   -1.5060 F   0  0  0  0  0
    5.7162   -1.4761    0.5978 F   0  0  0  0  0
    3.7118   -0.9029    0.0016 F   0  0  0  0  0
    3.3485    3.2034   -2.1720 H   0  0  0  0  0
    1.5968    3.4392   -2.1574 H   0  0  0  0  0
    2.2932    1.8145   -2.3715 H   0  0  0  0  0
    2.5373    3.4981    0.2066 H   0  0  0  0  0
    0.8098    1.0500   -0.3892 H   0  0  0  0  0
    0.2114    2.7115   -0.1699 H   0  0  0  0  0
    0.9862    1.8386    1.1713 H   0  0  0  0  0
    7.5306    0.0901   -0.6655 H   0  0  0  0  0
    6.9760    4.3403   -0.2460 H   0  0  0  0  0
    4.6004    3.9932    0.1499 H   0  0  0  0  0
   13.4306    2.5091   -1.6559 H   0  0  0  0  0
   15.3712   -2.3299   -1.2508 H   0  0  0  0  0
   14.8447   -2.5952   -2.9150 H   0  0  0  0  0
   17.2728   -1.9361   -2.6626 H   0  0  0  0  0
   16.3361   -0.9762   -3.7997 H   0  0  0  0  0
   15.6948    1.5062   -3.1917 H   0  0  0  0  0
   15.8482    1.9852   -1.5006 H   0  0  0  0  0
   17.8156   -0.9966   -0.3486 H   0  0  0  0  0
   16.1976   -0.4198    0.0851 H   0  0  0  0  0
   18.2105    1.3965   -0.5924 H   0  0  0  0  0
   17.9317    0.8664   -3.5440 H   0  0  0  0  0
   18.8149   -0.0435   -2.5265 H   0  0  0  0  0
   12.5572   -2.3735   -1.8065 H   0  0  0  0  0
   10.7159   -0.8271   -1.3773 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  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 22 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3897804

>  <PubChem CID>
117974388

>  <Formula>
C23H24F3N3O3

>  <Molecular Weight>
447.458000

>  <IUPAC Name>
[2-amino-7-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NN=C(O2)C3=CC4=C(CCC(C4)(CO)N)C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)C2=NN=C(O2)C3=CC4=C(CCC(C4)(CO)N)C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H24F3N3O3/c1-13(2)31-19-6-5-16(10-18(19)23(24,25)26)21-29-28-20(32-21)15-4-3-14-7-8-22(27,12-30)11-17(14)9-15/h3-6,9-10,13,30H,7-8,11-12,27H2,1-2H3

>  <InChI Key>
YCMGLCRZYQOKPX-UHFFFAOYSA-N

