
 CHEMBL1097693

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.5541    0.5647    1.4342 C   0  0  0  0  0
    3.0561    0.2988    1.5223 C   0  0  0  0  0
    3.3013   -1.0820    2.1027 C   0  0  0  0  0
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    3.3064   -2.2300    1.2945 C   0  0  0  0  0
    3.5939   -4.7118    0.9252 C   0  0  0  0  0
    2.4751   -4.8597    0.1663 F   0  0  0  0  0
    4.6465   -4.6617    0.0652 F   0  0  0  0  0
    3.7343   -5.8847    1.6083 F   0  0  0  0  0
    3.8160   -2.6707    5.5542 C   0  0  0  0  0
    2.8665   -3.4893    6.0851 F   0  0  0  0  0
    5.0160   -3.2145    5.8962 F   0  0  0  0  0
    3.7263   -1.4990    6.2439 F   0  0  0  0  0
    3.5743    0.4248    0.1961 O   0  0  0  0  0
    4.9811    0.7162    0.1058 C   0  0  0  0  0
    5.7046   -0.4113   -0.6529 C   0  0  0  0  0
    5.3147   -0.1722   -2.0325 N   0  0  0  0  0
    5.1725    1.2510   -2.2727 C   0  0  0  0  0
    5.1178    1.9162   -0.8677 C   0  0  0  0  0
    6.3252    2.7773   -0.5059 C   0  0  0  0  0
    7.6345    2.4731   -0.9192 C   0  0  0  0  0
    8.7115    3.2801   -0.5437 C   0  0  0  0  0
    8.4902    4.3908    0.2579 C   0  0  0  0  0
    7.2108    4.7080    0.6923 C   0  0  0  0  0
    6.1321    3.9040    0.3143 C   0  0  0  0  0
    9.5230    5.1623    0.6208 F   0  0  0  0  0
    3.9512    1.4042   -3.1700 C   0  0  0  0  0
    3.1582    0.1127   -3.0143 C   0  0  0  0  0
    4.1770   -0.8833   -2.4597 C   0  0  0  0  0
    3.9970   -2.0814   -2.2919 O   0  0  0  0  0
    2.5535   -0.3433   -4.2685 N   0  0  0  0  0
    1.3696    1.5625    1.0208 H   0  0  0  0  0
    1.0724    0.5005    2.4154 H   0  0  0  0  0
    1.0620   -0.1475    0.7611 H   0  0  0  0  0
    3.5062    1.0702    2.1599 H   0  0  0  0  0
    3.4352   -0.3576    4.1339 H   0  0  0  0  0
    3.8711   -4.6154    3.6590 H   0  0  0  0  0
    3.1415   -2.1356    0.2191 H   0  0  0  0  0
    5.4205    0.8922    1.0938 H   0  0  0  0  0
    5.4186   -1.4110   -0.3219 H   0  0  0  0  0
    6.7915   -0.3064   -0.5848 H   0  0  0  0  0
    6.0471    1.5878   -2.8385 H   0  0  0  0  0
    4.2274    2.5571   -0.8159 H   0  0  0  0  0
    7.8480    1.6040   -1.5380 H   0  0  0  0  0
    9.7200    3.0458   -0.8698 H   0  0  0  0  0
    7.0608    5.5786    1.3237 H   0  0  0  0  0
    5.1366    4.1667    0.6672 H   0  0  0  0  0
    4.2909    1.5180   -4.2080 H   0  0  0  0  0
    3.3506    2.2908   -2.9418 H   0  0  0  0  0
    2.3760    0.2395   -2.2575 H   0  0  0  0  0
    3.2790   -0.6880   -4.8963 H   0  0  0  0  0
    2.0874    0.4278   -4.7390 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 36  1  0  0  0
  1 37  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  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 22  1  0  0  0
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 21 30  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1097693

>  <PubChem CID>
24752568

>  <Formula>
C23H21F7N2O2

>  <Molecular Weight>
490.422000

>  <IUPAC Name>
(6R,7S,8S)-2-amino-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CN3C(C2C4=CC=C(C=C4)F)CC(C3=O)N

>  <Isomeric SMILES>
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CN3[C@H]([C@@H]2C4=CC=C(C=C4)F)CC(C3=O)N

>  <InChI Std. ID>
InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-32-18(9-17(31)21(32)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20H,9-10,31H2,1H3/t11-,17?,18+,19+,20+/m1/s1

>  <InChI Key>
AAMSRIRJJDBNAA-ISIYWYIMSA-N

