
 CHEMBL416069

 82 86  0  0  0  0  0  0  0  0999 V2000
    2.1573    1.0383   -1.1744 C   0  0  0  0  0
    0.6547    1.1920   -1.3635 C   0  0  0  0  0
   -0.0138   -0.1347   -1.7114 C   0  0  0  0  0
    0.3029   -1.2999   -0.7497 C   0  0  0  0  0
    1.8148   -1.3670   -0.4475 C   0  0  0  0  0
    2.4895   -0.0289   -0.1428 C   0  0  0  0  0
   -0.6870   -1.3870    0.4544 C   0  0  0  0  0
   -0.5702   -2.6143    1.2306 N   0  0  0  0  0
    0.1192   -2.5511    2.4359 C   0  0  0  0  0
    0.3716   -3.5303    3.1293 O   0  0  0  0  0
    0.5629   -1.1254    2.7484 C   0  0  0  0  0
   -0.5402   -0.1004    1.7139 S   0  0  0  0  0
    0.5331   -0.7726    4.2277 C   0  0  0  0  0
    1.2470    0.5432    4.4900 C   0  0  0  0  0
    1.5763    1.3261    3.6068 O   0  0  0  0  0
    1.4782    0.7968    5.8201 N   0  0  0  0  0
    2.0359    2.0570    6.2644 C   0  0  0  0  0
    3.1873    1.8410    7.2162 C   0  0  0  0  0
    2.8984    1.8044    8.5931 C   0  0  0  0  0
    3.9051    1.5934    9.5267 C   0  0  0  0  0
    5.2165    1.4071    9.0992 C   0  0  0  0  0
    5.5410    1.4325    7.7355 C   0  0  0  0  0
    6.8736    1.2426    7.3302 C   0  0  0  0  0
    7.2257    1.2721    5.9827 C   0  0  0  0  0
    6.2485    1.4884    5.0214 C   0  0  0  0  0
    4.9169    1.6705    5.4080 C   0  0  0  0  0
    4.5271    1.6506    6.7681 C   0  0  0  0  0
   -1.2672   -3.8229    0.8031 C   0  0  0  0  0
   -0.5107   -4.5877   -0.2741 C   0  0  0  0  0
   -0.9612   -4.7341   -1.4067 O   0  0  0  0  0
    0.6892   -5.1199    0.1443 N   0  0  0  0  0
    1.5206   -5.9238   -0.7249 C   0  0  0  0  0
    1.2312   -7.4249   -0.6303 C   0  0  0  0  0
   -0.1510   -7.8051   -1.1833 C   0  0  0  0  0
   -0.4324   -9.2517   -1.1100 N   0  0  0  0  0
   -1.8603   -9.5226   -1.4154 C   0  0  0  0  0
   -2.2232   -9.3789   -2.9047 C   0  0  0  0  0
   -1.3957  -10.2115   -3.7271 O   0  0  0  0  0
   -0.0105   -9.9089   -3.5213 C   0  0  0  0  0
    0.3817  -10.0640   -2.0420 C   0  0  0  0  0
    2.6240    0.7783   -2.1318 H   0  0  0  0  0
    2.5882    1.9966   -0.8610 H   0  0  0  0  0
    0.4660    1.9125   -2.1679 H   0  0  0  0  0
    0.2087    1.6223   -0.4620 H   0  0  0  0  0
   -1.0970    0.0072   -1.7994 H   0  0  0  0  0
    0.3331   -0.4248   -2.7130 H   0  0  0  0  0
    0.0935   -2.2044   -1.3366 H   0  0  0  0  0
    2.0297   -2.0891    0.3465 H   0  0  0  0  0
    2.3078   -1.7741   -1.3419 H   0  0  0  0  0
    2.2075    0.3397    0.8455 H   0  0  0  0  0
    3.5760   -0.1742   -0.1078 H   0  0  0  0  0
   -1.7130   -1.3369    0.0716 H   0  0  0  0  0
    1.5896   -1.0356    2.3849 H   0  0  0  0  0
    1.0458   -1.5527    4.8039 H   0  0  0  0  0
   -0.4937   -0.7092    4.6073 H   0  0  0  0  0
    1.2695    0.0946    6.5165 H   0  0  0  0  0
    1.2242    2.5916    6.7720 H   0  0  0  0  0
    2.3262    2.6985    5.4261 H   0  0  0  0  0
    1.8784    1.9492    8.9438 H   0  0  0  0  0
    3.6710    1.5754   10.5875 H   0  0  0  0  0
    5.9903    1.2436    9.8463 H   0  0  0  0  0
    7.6534    1.0713    8.0690 H   0  0  0  0  0
    8.2614    1.1273    5.6868 H   0  0  0  0  0
    6.5150    1.5181    3.9683 H   0  0  0  0  0
    4.1860    1.8326    4.6185 H   0  0  0  0  0
   -2.2583   -3.5489    0.4263 H   0  0  0  0  0
   -1.4139   -4.4935    1.6571 H   0  0  0  0  0
    0.9568   -4.9985    1.1187 H   0  0  0  0  0
    2.5565   -5.7347   -0.4238 H   0  0  0  0  0
    1.4080   -5.5793   -1.7594 H   0  0  0  0  0
    1.3143   -7.7526    0.4131 H   0  0  0  0  0
    2.0160   -7.9388   -1.1955 H   0  0  0  0  0
   -0.2616   -7.4187   -2.2024 H   0  0  0  0  0
   -0.9000   -7.2964   -0.5655 H   0  0  0  0  0
   -2.5137   -8.8876   -0.8053 H   0  0  0  0  0
   -2.0692  -10.5554   -1.1070 H   0  0  0  0  0
   -3.2603   -9.6930   -3.0614 H   0  0  0  0  0
   -2.1414   -8.3405   -3.2453 H   0  0  0  0  0
    0.5707  -10.6099   -4.1289 H   0  0  0  0  0
    0.1997   -8.9007   -3.8954 H   0  0  0  0  0
    0.2373  -11.1157   -1.7600 H   0  0  0  0  0
    1.4508   -9.8723   -1.9131 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  6 50  1  0  0  0
  6 51  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 53  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  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  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 21  2  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 24 25  2  0  0  0
 24 63  1  0  0  0
 25 26  1  0  0  0
 25 64  1  0  0  0
 26 27  2  0  0  0
 26 65  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 28 67  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 33 34  1  0  0  0
 33 71  1  0  0  0
 33 72  1  0  0  0
 34 35  1  0  0  0
 34 73  1  0  0  0
 34 74  1  0  0  0
 35 40  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 75  1  0  0  0
 36 76  1  0  0  0
 37 38  1  0  0  0
 37 77  1  0  0  0
 37 78  1  0  0  0
 38 39  1  0  0  0
 39 40  1  0  0  0
 39 79  1  0  0  0
 39 80  1  0  0  0
 40 81  1  0  0  0
 40 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL416069

>  <PubChem CID>
44288863

>  <Formula>
C31H42N4O4S

>  <Molecular Weight>
566.761000

>  <IUPAC Name>
2-[(2R,5R)-2-cyclohexyl-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-(naphthalen-1-ylmethyl)acetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC(CC1)C2N(C(=O)C(S2)CC(=O)NCC3=CC=CC4=CC=CC=C43)CC(=O)NCCCN5CCOCC5

>  <Isomeric SMILES>
C1CCC(CC1)[C@@H]2N(C(=O)[C@H](S2)CC(=O)NCC3=CC=CC4=CC=CC=C43)CC(=O)NCCCN5CCOCC5

>  <InChI Std. ID>
InChI=1S/C31H42N4O4S/c36-28(33-21-25-12-6-11-23-8-4-5-13-26(23)25)20-27-30(38)35(31(40-27)24-9-2-1-3-10-24)22-29(37)32-14-7-15-34-16-18-39-19-17-34/h4-6,8,11-13,24,27,31H,1-3,7,9-10,14-22H2,(H,32,37)(H,33,36)/t27-,31-/m1/s1

>  <InChI Key>
CBKJCWSSGNVWCU-DLFZDVPBSA-N

