
 CHEMBL405544

 75 80  0  0  0  0  0  0  0  0999 V2000
    3.6353   -1.1929    2.4484 C   0  0  0  0  0
    4.4000   -0.0035    3.5170 S   0  0  0  0  0
    3.4895    0.2713    4.6108 O   0  0  0  0  0
    5.7619   -0.4344    3.7729 O   0  0  0  0  0
    4.4925    1.4669    2.5187 C   0  0  0  0  0
    5.6296    1.6844    1.7314 C   0  0  0  0  0
    5.6814    2.8825    1.0557 C   0  0  0  0  0
    4.6755    3.8469    1.1433 C   0  0  0  0  0
    3.5499    3.6394    1.9144 C   0  0  0  0  0
    3.4615    2.4294    2.6143 C   0  0  0  0  0
    5.0818    4.9629    0.3843 N   0  0  0  0  0
    6.3726    4.6958   -0.1315 C   0  0  0  0  0
    7.1049    5.4362   -0.7648 O   0  0  0  0  0
    6.6979    3.3864    0.2581 N   0  0  0  0  0
    4.4306    6.2646    0.4343 C   0  0  0  0  0
    4.4151    6.9983   -0.9086 C   0  0  0  0  0
    3.6337    8.3046   -0.7871 C   0  0  0  0  0
    4.0957    9.1504    0.3219 N   0  0  0  0  0
    4.3080    8.4801    1.6026 C   0  0  0  0  0
    5.0775    7.1714    1.4827 C   0  0  0  0  0
    3.7506   10.5059    0.4154 C   0  0  0  0  0
    3.7594   11.1249    1.4771 O   0  0  0  0  0
    3.3810   11.0840   -0.7607 N   0  0  0  0  0
    2.9436   12.4614   -0.8369 C   0  0  0  0  0
    3.3436   13.0039   -2.2351 C   0  0  0  0  0
    3.8636   12.2520   -3.0726 O   0  0  0  0  0
    3.1557   14.3671   -2.4916 N   0  0  0  0  0
    2.5556   15.2806   -1.5591 C   0  0  0  0  0
    2.9522   16.6323   -1.5611 C   0  0  0  0  0
    2.4453   17.5495   -0.6328 C   0  0  0  0  0
    1.5348   17.1374    0.3290 C   0  0  0  0  0
    1.0969   15.8180    0.3339 C   0  0  0  0  0
    1.5666   14.9025   -0.6283 C   0  0  0  0  0
    0.8807   13.5777   -0.6870 C   0  0  0  0  0
    1.4927   12.4467   -0.7750 N   0  0  0  0  0
   -0.6193   13.5409   -0.6497 C   0  0  0  0  0
   -1.3914   14.5590   -1.2250 C   0  0  0  0  0
   -2.7853   14.5025   -1.1587 C   0  0  0  0  0
   -3.4124   13.4232   -0.5365 C   0  0  0  0  0
   -2.6494   12.3940    0.0138 C   0  0  0  0  0
   -1.2559   12.4498   -0.0446 C   0  0  0  0  0
    3.6348   14.8715   -3.7961 C   0  0  0  0  0
    2.5567   15.4360   -4.7263 C   0  0  0  0  0
    2.8087   16.7400   -4.9955 F   0  0  0  0  0
    2.5334   14.7815   -5.9097 F   0  0  0  0  0
    1.3120   15.3707   -4.2029 F   0  0  0  0  0
    4.2645   -1.3396    1.5689 H   0  0  0  0  0
    2.6447   -0.8332    2.1652 H   0  0  0  0  0
    3.5454   -2.1311    3.0006 H   0  0  0  0  0
    6.4438    0.9701    1.6843 H   0  0  0  0  0
    2.7639    4.3793    2.0045 H   0  0  0  0  0
    2.5996    2.2512    3.2565 H   0  0  0  0  0
    7.5866    2.9580    0.0546 H   0  0  0  0  0
    3.3835    6.0931    0.7126 H   0  0  0  0  0
    3.9669    6.3674   -1.6850 H   0  0  0  0  0
    5.4355    7.2300   -1.2363 H   0  0  0  0  0
    3.7053    8.8320   -1.7413 H   0  0  0  0  0
    2.5702    8.0988   -0.6136 H   0  0  0  0  0
    4.8440    9.1454    2.2883 H   0  0  0  0  0
    3.3181    8.2950    2.0397 H   0  0  0  0  0
    6.1194    7.3809    1.2080 H   0  0  0  0  0
    5.1039    6.6728    2.4589 H   0  0  0  0  0
    3.8214   10.7513   -1.6040 H   0  0  0  0  0
    3.4215   13.0425   -0.0411 H   0  0  0  0  0
    3.6962   17.0147   -2.2537 H   0  0  0  0  0
    2.7806   18.5844   -0.6552 H   0  0  0  0  0
    1.1529   17.8441    1.0621 H   0  0  0  0  0
    0.3633   15.5120    1.0780 H   0  0  0  0  0
   -0.9263   15.3960   -1.7391 H   0  0  0  0  0
   -3.3824   15.2967   -1.5997 H   0  0  0  0  0
   -4.4979   13.3788   -0.4899 H   0  0  0  0  0
   -3.1377   11.5458    0.4863 H   0  0  0  0  0
   -0.6669   11.6418    0.3850 H   0  0  0  0  0
    4.1458   14.0720   -4.3441 H   0  0  0  0  0
    4.4242   15.6101   -3.6198 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 53  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 19 60  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 35  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 42  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 33  2  0  0  0
 32 68  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 69  1  0  0  0
 38 39  2  0  0  0
 38 70  1  0  0  0
 39 40  1  0  0  0
 39 71  1  0  0  0
 40 41  2  0  0  0
 40 72  1  0  0  0
 41 73  1  0  0  0
 42 43  1  0  0  0
 42 74  1  0  0  0
 42 75  1  0  0  0
 43 46  1  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL405544

>  <PubChem CID>
44416514

>  <Formula>
C31H29F3N6O5S

>  <Molecular Weight>
654.665000

>  <IUPAC Name>
4-(5-methylsulfonyl-2-oxo-3H-benzimidazol-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CS(=O)(=O)C1=CC2=C(C=C1)N(C(=O)N2)C3CCN(CC3)C(=O)NC4C(=O)N(C5=CC=CC=C5C(=N4)C6=CC=CC=C6)CC(F)(F)F

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC2=C(C=C1)N(C(=O)N2)C3CCN(CC3)C(=O)N[C@H]4C(=O)N(C5=CC=CC=C5C(=N4)C6=CC=CC=C6)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C31H29F3N6O5S/c1-46(44,45)21-11-12-25-23(17-21)35-30(43)40(25)20-13-15-38(16-14-20)29(42)37-27-28(41)39(18-31(32,33)34)24-10-6-5-9-22(24)26(36-27)19-7-3-2-4-8-19/h2-12,17,20,27H,13-16,18H2,1H3,(H,35,43)(H,37,42)/t27-/m0/s1

>  <InChI Key>
BXWQCOTUGRCVOR-MHZLTWQESA-N

