
 CHEMBL3680211

 71 75  0  0  0  0  0  0  0  0999 V2000
    0.3016    2.4460   -0.8832 C   0  0  0  0  0
    1.4007    1.7065   -0.0893 C   0  0  0  0  0
    0.9895    0.2069    0.0012 C   0  0  0  0  0
    2.2412   -0.5527    0.0426 N   0  0  0  0  0
    3.3593    0.2815   -0.3807 C   0  0  0  0  0
    2.7087    1.5558   -0.9405 C   0  0  0  0  0
    3.5680    2.7413   -1.0756 N   0  0  0  0  0
    4.6379    2.9760   -0.1144 C   0  0  0  0  0
    3.4969    3.4604   -2.2704 C   0  0  0  0  0
    2.6460    3.2467   -3.1277 O   0  0  0  0  0
    4.5221    4.4019   -2.3959 O   0  0  0  0  0
    4.7850    5.0745   -3.6094 C   0  0  0  0  0
    6.1337    5.3410   -3.8664 C   0  0  0  0  0
    6.4962    5.9919   -5.0454 C   0  0  0  0  0
    5.5079    6.3754   -5.9460 C   0  0  0  0  0
    4.1630    6.1346   -5.6816 C   0  0  0  0  0
    3.7940    5.4902   -4.4988 C   0  0  0  0  0
    5.8564    6.9900   -7.0839 F   0  0  0  0  0
    2.4975   -1.7906    0.6092 C   0  0  0  0  0
    3.6436   -2.2267    0.7072 O   0  0  0  0  0
    1.3930   -2.5959    1.1980 C   0  0  0  0  0
    1.6639   -3.3265    2.3571 C   0  0  0  0  0
    0.6625   -4.0948    2.9703 C   0  0  0  0  0
   -0.6436   -4.1561    2.4517 C   0  0  0  0  0
   -0.8871   -3.4158    1.2844 C   0  0  0  0  0
    0.1205   -2.6785    0.6436 C   0  0  0  0  0
   -1.6834   -4.9337    3.1038 N   0  0  0  0  0
   -1.3521   -5.5383    4.4048 C   0  0  0  0  0
   -2.5320   -6.0422    5.2215 C   0  0  0  0  0
   -3.4416   -6.8649    4.3401 C   0  0  0  0  0
   -3.9483   -5.9696    3.2345 C   0  0  0  0  0
   -2.8432   -5.3321    2.4126 C   0  0  0  0  0
   -3.0687   -5.1436    1.2159 O   0  0  0  0  0
    1.6143    2.3444    1.3032 C   0  0  0  0  0
    1.8533    1.5721    2.4582 C   0  0  0  0  0
    2.0326    2.1613    3.7139 C   0  0  0  0  0
    1.9834    3.5417    3.8430 C   0  0  0  0  0
    1.7641    4.3355    2.7235 C   0  0  0  0  0
    1.5861    3.7423    1.4673 C   0  0  0  0  0
    2.2035    4.2659    5.3864 Cl  0  0  0  0  0
    0.0919    1.9473   -1.8371 H   0  0  0  0  0
    0.5821    3.4743   -1.1297 H   0  0  0  0  0
   -0.6369    2.4776   -0.3174 H   0  0  0  0  0
    0.4803   -0.1104   -0.9175 H   0  0  0  0  0
    0.3362   -0.0163    0.8487 H   0  0  0  0  0
    3.9939    0.4647    0.4921 H   0  0  0  0  0
    3.9572   -0.2425   -1.1341 H   0  0  0  0  0
    2.3859    1.2795   -1.9557 H   0  0  0  0  0
    5.4828    2.3310   -0.3725 H   0  0  0  0  0
    4.3041    2.7512    0.8995 H   0  0  0  0  0
    4.9707    4.0172   -0.1370 H   0  0  0  0  0
    6.8980    5.0338   -3.1584 H   0  0  0  0  0
    7.5376    6.1980   -5.2699 H   0  0  0  0  0
    3.4104    6.4463   -6.3990 H   0  0  0  0  0
    2.7412    5.3170   -4.2986 H   0  0  0  0  0
    2.6635   -3.3105    2.7895 H   0  0  0  0  0
    0.9603   -4.6548    3.8512 H   0  0  0  0  0
   -1.8719   -3.3737    0.8293 H   0  0  0  0  0
   -0.1213   -2.1850   -0.2909 H   0  0  0  0  0
   -0.8310   -4.8004    5.0255 H   0  0  0  0  0
   -0.6733   -6.3771    4.2048 H   0  0  0  0  0
   -2.1715   -6.6424    6.0644 H   0  0  0  0  0
   -3.0850   -5.1936    5.6425 H   0  0  0  0  0
   -2.8972   -7.7198    3.9213 H   0  0  0  0  0
   -4.2817   -7.2592    4.9213 H   0  0  0  0  0
   -4.5784   -6.5609    2.5601 H   0  0  0  0  0
   -4.5686   -5.1611    3.6399 H   0  0  0  0  0
    1.9125    0.4877    2.4202 H   0  0  0  0  0
    2.2103    1.5303    4.5808 H   0  0  0  0  0
    1.7311    5.4176    2.8161 H   0  0  0  0  0
    1.4345    4.4042    0.6177 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 54  1  0  0  0
 17 55  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
 32 33  2  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 68  1  0  0  0
 36 37  2  0  0  0
 36 69  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 70  1  0  0  0
 39 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3680211

>  <PubChem CID>
57415121

>  <Formula>
C31H31ClFN3O4

>  <Molecular Weight>
564.054000

>  <IUPAC Name>
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-4-methyl-1-[4-(2-oxopiperidin-1-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CN(CC1N(C)C(=O)OC2=CC=C(C=C2)F)C(=O)C3=CC=C(C=C3)N4CCCCC4=O)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
C[C@]1(CN(C[C@H]1N(C)C(=O)OC2=CC=C(C=C2)F)C(=O)C3=CC=C(C=C3)N4CCCCC4=O)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C31H31ClFN3O4/c1-31(22-8-10-23(32)11-9-22)20-35(19-27(31)34(2)30(39)40-26-16-12-24(33)13-17-26)29(38)21-6-14-25(15-7-21)36-18-4-3-5-28(36)37/h6-17,27H,3-5,18-20H2,1-2H3/t27-,31+/m1/s1

>  <InChI Key>
AMXZZYNDDNSEEE-JOMNFKBKSA-N

