
 CHEMBL3691834

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.4919    0.2692   -1.5305 C   0  0  0  0  0
    2.6714   -0.5228   -1.7068 O   0  0  0  0  0
    3.8342    0.2044   -1.7302 C   0  0  0  0  0
    3.8664    1.4350   -2.4100 C   0  0  0  0  0
    5.0249    2.1916   -2.4682 C   0  0  0  0  0
    6.1643    1.7358   -1.8258 C   0  0  0  0  0
    6.1861    0.4936   -1.1543 C   0  0  0  0  0
    5.0094   -0.3129   -1.1426 C   0  0  0  0  0
    5.1274   -1.7621   -0.7622 C   0  0  0  0  0
    6.1401   -2.3448   -1.1447 O   0  0  0  0  0
    4.1866   -2.4559   -0.0135 N   0  0  0  0  0
    4.4628   -3.8468    0.3438 C   0  0  0  0  0
    3.3346   -4.1593    1.3394 C   0  0  0  0  0
    3.1874   -2.8084    2.0445 C   0  0  0  0  0
    2.9823   -2.0438    0.7264 C   0  0  0  0  0
    1.7312   -2.7945    0.1514 C   0  0  0  0  0
    2.0016   -4.2589    0.5817 C   0  0  0  0  0
    0.5517   -2.2764    0.7868 O   0  0  0  0  0
   -0.6367   -2.8051    0.3216 C   0  0  0  0  0
   -0.6623   -3.5031   -0.8324 N   0  0  0  0  0
   -1.8599   -4.0146   -1.2132 C   0  0  0  0  0
   -3.0391   -3.8611   -0.4942 C   0  0  0  0  0
   -2.9757   -3.1208    0.6905 C   0  0  0  0  0
   -1.7587   -2.5794    1.1021 C   0  0  0  0  0
   -4.3213   -4.4733   -0.9686 C   0  0  0  0  0
   -4.8304   -5.3678   -0.0777 F   0  0  0  0  0
   -5.2990   -3.5461   -1.1636 F   0  0  0  0  0
   -4.2054   -5.1454   -2.1467 F   0  0  0  0  0
    7.4558    0.1794   -0.4776 C   0  0  0  0  0
    8.7686    0.4108   -0.8570 C   0  0  0  0  0
    9.5472    0.0956    0.2681 C   0  0  0  0  0
    8.8051   -0.3236    1.2933 N   0  0  0  0  0
    7.5527   -0.3207    0.7972 N   0  0  0  0  0
    0.7182   -0.3575   -1.0826 H   0  0  0  0  0
    1.1191    0.6137   -2.4991 H   0  0  0  0  0
    1.6577    1.1149   -0.8511 H   0  0  0  0  0
    2.9929    1.8044   -2.9396 H   0  0  0  0  0
    5.0418    3.1333   -3.0112 H   0  0  0  0  0
    7.0562    2.3598   -1.8589 H   0  0  0  0  0
    5.4479   -3.9105    0.8168 H   0  0  0  0  0
    4.4435   -4.4767   -0.5527 H   0  0  0  0  0
    3.5353   -5.0200    1.9796 H   0  0  0  0  0
    4.0977   -2.5110    2.5761 H   0  0  0  0  0
    2.3306   -2.7596    2.7238 H   0  0  0  0  0
    2.8780   -0.9654    0.8503 H   0  0  0  0  0
    1.6761   -2.6943   -0.9382 H   0  0  0  0  0
    1.2167   -4.6451    1.2418 H   0  0  0  0  0
    2.0796   -4.9233   -0.2856 H   0  0  0  0  0
   -1.8332   -4.5745   -2.1471 H   0  0  0  0  0
   -3.8668   -2.9710    1.2958 H   0  0  0  0  0
   -1.6834   -2.0099    2.0218 H   0  0  0  0  0
    9.1122    0.7949   -1.8073 H   0  0  0  0  0
   10.6202    0.1740    0.3877 H   0  0  0  0  0
    6.7997   -0.6210    1.4040 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 33  1  0  0  0
 33 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691834

>  <PubChem CID>
86270575

>  <Formula>
C23H21F3N4O3

>  <Molecular Weight>
458.441000

>  <IUPAC Name>
[2-methoxy-6-(1H-pyrazol-5-yl)phenyl]-[5-[5-(trifluoromethyl)pyridin-2-yl]oxy-3-azabicyclo[2.2.1]heptan-3-yl]methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC(=C1C(=O)N2CC3CC2C(C3)OC4=NC=C(C=C4)C(F)(F)F)C5=CC=NN5

>  <Isomeric SMILES>
COC1=CC=CC(=C1C(=O)N2CC3CC2C(C3)OC4=NC=C(C=C4)C(F)(F)F)C5=CC=NN5

>  <InChI Std. ID>
InChI=1S/C23H21F3N4O3/c1-32-18-4-2-3-15(16-7-8-28-29-16)21(18)22(31)30-12-13-9-17(30)19(10-13)33-20-6-5-14(11-27-20)23(24,25)26/h2-8,11,13,17,19H,9-10,12H2,1H3,(H,28,29)

>  <InChI Key>
CTMWEIJXXSCTJH-UHFFFAOYSA-N

