
 CHEMBL382988

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.6251   -0.0961    0.8296 C   0  0  0  0  0
    3.0970   -0.4891    0.7479 C   0  0  0  0  0
    3.2494   -1.8184    0.0247 C   0  0  0  0  0
    3.3168   -3.0142    0.7577 C   0  0  0  0  0
    3.4430   -4.2557    0.1134 C   0  0  0  0  0
    3.4963   -4.2910   -1.2900 C   0  0  0  0  0
    3.4242   -3.1113   -2.0473 C   0  0  0  0  0
    3.3005   -1.8838   -1.3768 C   0  0  0  0  0
    3.4775   -3.1429   -3.5558 C   0  0  0  0  0
    2.3776   -2.5831   -4.1313 F   0  0  0  0  0
    4.5505   -2.4732   -4.0585 F   0  0  0  0  0
    3.5582   -4.4053   -4.0650 F   0  0  0  0  0
    3.5210   -5.5416    0.9014 C   0  0  0  0  0
    2.5187   -6.4074    0.5850 F   0  0  0  0  0
    4.6827   -6.2171    0.6798 F   0  0  0  0  0
    3.4464   -5.3606    2.2494 F   0  0  0  0  0
    3.7836    0.5390    0.0303 O   0  0  0  0  0
    4.9100    1.1220    0.7180 C   0  0  0  0  0
    6.0820    0.1206    0.7397 C   0  0  0  0  0
    6.7968    0.0641   -0.6161 C   0  0  0  0  0
    7.0549    1.4587   -1.2070 C   0  0  0  0  0
    7.7821    2.3796   -0.2360 C   0  0  0  0  0
    6.6632    3.0282    0.5809 C   0  0  0  0  0
    5.3380    2.4646   -0.0017 C   0  0  0  0  0
    5.7722    2.1476   -1.3934 N   0  0  0  0  0
    4.2072    3.4943    0.0452 C   0  0  0  0  0
    4.0809    4.3961    1.1178 C   0  0  0  0  0
    3.0648    5.3558    1.1395 C   0  0  0  0  0
    2.1424    5.4192    0.0992 C   0  0  0  0  0
    2.2256    4.5134   -0.9540 C   0  0  0  0  0
    3.2433    3.5567   -0.9764 C   0  0  0  0  0
    1.5172    0.8626    1.3480 H   0  0  0  0  0
    1.0376   -0.8497    1.3641 H   0  0  0  0  0
    1.1907    0.0353   -0.1679 H   0  0  0  0  0
    3.4931   -0.5784    1.7677 H   0  0  0  0  0
    3.2709   -2.9797    1.8464 H   0  0  0  0  0
    3.5935   -5.2526   -1.7968 H   0  0  0  0  0
    3.2496   -0.9589   -1.9553 H   0  0  0  0  0
    4.6037    1.3539    1.7469 H   0  0  0  0  0
    5.7570   -0.8877    1.0119 H   0  0  0  0  0
    6.8003    0.4222    1.5114 H   0  0  0  0  0
    7.7469   -0.4700   -0.4965 H   0  0  0  0  0
    6.1931   -0.5216   -1.3207 H   0  0  0  0  0
    7.5938    1.3639   -2.1550 H   0  0  0  0  0
    8.5035    1.8537    0.3971 H   0  0  0  0  0
    8.3270    3.1581   -0.7842 H   0  0  0  0  0
    6.7718    2.8154    1.6503 H   0  0  0  0  0
    6.7429    4.1161    0.4568 H   0  0  0  0  0
    5.9299    3.0302   -1.8809 H   0  0  0  0  0
    4.7798    4.3718    1.9509 H   0  0  0  0  0
    2.9969    6.0560    1.9685 H   0  0  0  0  0
    1.3556    6.1681    0.1133 H   0  0  0  0  0
    1.4997    4.5488   -1.7617 H   0  0  0  0  0
    3.2813    2.8476   -1.8021 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 17  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 18 24  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382988

>  <PubChem CID>
44410321

>  <Formula>
C23H23F6NO

>  <Molecular Weight>
443.433000

>  <IUPAC Name>
4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-phenyl-8-azabicyclo[3.2.1]octane

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CCC2(N3)C4=CC=CC=C4

>  <Isomeric SMILES>
C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CCC2(N3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H23F6NO/c1-14(15-11-17(22(24,25)26)13-18(12-15)23(27,28)29)31-20-8-7-19-9-10-21(20,30-19)16-5-3-2-4-6-16/h2-6,11-14,19-20,30H,7-10H2,1H3/t14-,19?,20?,21?/m0/s1

>  <InChI Key>
AMMYHLCZPFCXBC-MNUNUEIXSA-N

