
 CHEMBL104958

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.8473   -0.5602    2.8666 C   0  0  0  0  0
    3.1329   -0.3151    2.1329 C   0  0  0  0  0
    3.5313    0.9940    1.8217 C   0  0  0  0  0
    4.7724    1.2341    1.2279 C   0  0  0  0  0
    5.6257    0.1620    0.9516 C   0  0  0  0  0
    5.2221   -1.1452    1.2253 C   0  0  0  0  0
    3.9845   -1.3820    1.8222 C   0  0  0  0  0
    5.2246    2.5327    0.9304 N   0  0  0  0  0
    4.4265    3.5535    0.4605 C   0  0  0  0  0
    3.2457    3.4788    0.1512 O   0  0  0  0  0
    5.1790    4.6792    0.2504 N   0  0  0  0  0
    4.7080    5.7881   -0.5740 C   0  0  0  0  0
    3.6769    6.7029    0.1004 C   0  0  0  0  0
    4.0844    7.1999    1.3847 O   0  0  0  0  0
    4.1350    8.5555    1.5098 C   0  0  0  0  0
    3.9880    9.3389    0.5782 O   0  0  0  0  0
    4.3262    8.9607    2.8187 N   0  0  0  0  0
    4.7347   10.3417    3.0629 C   0  0  0  0  0
    4.3612   10.8130    4.4700 C   0  0  0  0  0
    4.8213    9.8908    5.4688 O   0  0  0  0  0
    4.2215    8.6032    5.2652 C   0  0  0  0  0
    4.6055    8.0202    3.9018 C   0  0  0  0  0
    5.9884    6.5191   -1.0199 C   0  0  0  0  0
    6.4974    7.3801   -0.2957 O   0  0  0  0  0
    6.6469    6.0651   -2.1690 N   0  0  0  0  0
    6.3271    4.8459   -2.9127 C   0  0  0  0  0
    6.3735    5.1029   -4.4178 C   0  0  0  0  0
    7.6741    5.7740   -4.8879 C   0  0  0  0  0
    8.0805    6.9378   -3.9772 C   0  0  0  0  0
    7.9553    6.6262   -2.4887 C   0  0  0  0  0
    8.7963    4.7466   -5.0372 C   0  0  0  0  0
    8.9441    3.8201   -4.2418 O   0  0  0  0  0
    9.7167    4.8477   -6.2087 C   0  0  0  0  0
   10.0381    6.0744   -6.8011 C   0  0  0  0  0
   10.9033    6.1175   -7.8973 C   0  0  0  0  0
   11.4420    4.9388   -8.4116 C   0  0  0  0  0
   11.1255    3.7139   -7.8263 C   0  0  0  0  0
   10.2712    3.6679   -6.7224 C   0  0  0  0  0
    1.0871    0.1741    2.5826 H   0  0  0  0  0
    2.0205   -0.4928    3.9454 H   0  0  0  0  0
    1.4474   -1.5531    2.6371 H   0  0  0  0  0
    2.8790    1.8262    2.0757 H   0  0  0  0  0
    6.5946    0.3252    0.4878 H   0  0  0  0  0
    5.8739   -1.9787    0.9776 H   0  0  0  0  0
    3.6901   -2.4043    2.0496 H   0  0  0  0  0
    6.1879    2.6173    0.6393 H   0  0  0  0  0
    5.8730    4.8997    0.9542 H   0  0  0  0  0
    4.1876    5.3812   -1.4436 H   0  0  0  0  0
    2.7586    6.1329    0.2821 H   0  0  0  0  0
    3.4051    7.5054   -0.5953 H   0  0  0  0  0
    4.2999   11.0124    2.3143 H   0  0  0  0  0
    5.8244   10.3654    2.9418 H   0  0  0  0  0
    4.8232   11.7844    4.6730 H   0  0  0  0  0
    3.2758   10.9331    4.5702 H   0  0  0  0  0
    4.5664    7.9416    6.0658 H   0  0  0  0  0
    3.1326    8.7004    5.3597 H   0  0  0  0  0
    5.6808    7.8159    3.8686 H   0  0  0  0  0
    4.0724    7.0779    3.7429 H   0  0  0  0  0
    5.3474    4.4432   -2.6612 H   0  0  0  0  0
    7.0531    4.0828   -2.6119 H   0  0  0  0  0
    6.2101    4.1601   -4.9537 H   0  0  0  0  0
    5.5362    5.7641   -4.6775 H   0  0  0  0  0
    7.4685    6.1689   -5.8915 H   0  0  0  0  0
    9.1064    7.2620   -4.1823 H   0  0  0  0  0
    7.4273    7.7900   -4.2058 H   0  0  0  0  0
    8.7130    5.8966   -2.1788 H   0  0  0  0  0
    8.1431    7.5433   -1.9210 H   0  0  0  0  0
    9.6433    7.0113   -6.4221 H   0  0  0  0  0
   11.1605    7.0727   -8.3500 H   0  0  0  0  0
   12.1129    4.9757   -9.2669 H   0  0  0  0  0
   11.5458    2.7947   -8.2275 H   0  0  0  0  0
   10.0327    2.7066   -6.2707 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 35 36  2  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 37 38  2  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL104958

>  <PubChem CID>
44334225

>  <Formula>
C28H34N4O6

>  <Molecular Weight>
522.602000

>  <IUPAC Name>
[(2R)-3-(4-benzoylpiperidin-1-yl)-2-[(3-methylphenyl)carbamoylamino]-3-oxopropyl] morpholine-4-carboxylate

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC(COC(=O)N2CCOCC2)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H](COC(=O)N2CCOCC2)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H34N4O6/c1-20-6-5-9-23(18-20)29-27(35)30-24(19-38-28(36)32-14-16-37-17-15-32)26(34)31-12-10-22(11-13-31)25(33)21-7-3-2-4-8-21/h2-9,18,22,24H,10-17,19H2,1H3,(H2,29,30,35)/t24-/m1/s1

>  <InChI Key>
CLFXXEFAURLAMH-XMMPIXPASA-N

