
 CHEMBL365237

 83 86  0  0  0  0  0  0  0  0999 V2000
   -0.1785    2.3813   -0.5196 C   0  0  0  0  0
   -1.5614    2.1588    0.0861 C   0  0  0  0  0
   -2.2301    0.9119   -0.4981 C   0  0  0  0  0
   -1.3868   -0.3971   -0.3319 C   0  0  0  0  0
    0.0104   -0.0809   -0.9745 C   0  0  0  0  0
    0.6980    1.1434   -0.3698 C   0  0  0  0  0
   -2.0721   -1.5474   -1.1584 C   0  0  0  0  0
   -2.3368   -1.2475   -2.5739 N   0  0  0  0  0
   -3.0120   -2.3452   -3.2780 C   0  0  0  0  0
   -2.1163   -3.5749   -3.5126 C   0  0  0  0  0
   -2.7750   -4.7143   -4.2548 C   0  0  0  0  0
   -2.5309   -6.0333   -3.8420 C   0  0  0  0  0
   -3.0923   -7.1117   -4.5278 C   0  0  0  0  0
   -3.8986   -6.8851   -5.6392 C   0  0  0  0  0
   -4.1363   -5.5834   -6.0704 C   0  0  0  0  0
   -3.5705   -4.5033   -5.3888 C   0  0  0  0  0
   -1.1748   -0.7601    1.1080 N   0  0  0  0  0
   -2.3078   -0.6854    2.0489 C   0  0  0  0  0
   -3.1672   -1.9543    2.1970 C   0  0  0  0  0
   -2.4085   -3.2037    2.3245 N   0  0  0  0  0
   -1.1977   -3.2982    1.5127 C   0  0  0  0  0
   -0.3999   -1.9786    1.4128 C   0  0  0  0  0
   -3.1439   -4.3170    2.7340 C   0  0  0  0  0
   -4.2379   -4.1871    3.3075 O   0  0  0  0  0
   -2.6335   -5.7423    2.4066 C   0  0  0  0  0
   -1.5360   -6.2877    3.3367 C   0  0  0  0  0
   -1.9866   -6.7211    4.7201 C   0  0  0  0  0
   -1.9878   -5.8623    5.8306 C   0  0  0  0  0
   -2.4180   -6.3160    7.0814 C   0  0  0  0  0
   -2.8445   -7.6321    7.2335 C   0  0  0  0  0
   -2.8435   -8.5041    6.1488 C   0  0  0  0  0
   -2.4129   -8.0507    4.9010 C   0  0  0  0  0
   -3.3691   -8.1898    8.7738 Cl  0  0  0  0  0
   -1.4330   -4.2298    5.7248 Cl  0  0  0  0  0
   -3.8301   -6.5919    2.3805 N   0  0  0  0  0
   -3.9251   -7.7561    1.6700 C   0  0  0  0  0
   -2.9841   -8.2326    1.0459 O   0  0  0  0  0
   -5.2816   -8.4241    1.7683 C   0  0  0  0  0
   -5.7227   -8.9150    0.3967 C   0  0  0  0  0
   -7.0682   -9.4852    0.4594 N   0  0  0  0  0
   -0.2847    2.6233   -1.5855 H   0  0  0  0  0
    0.3048    3.2433   -0.0469 H   0  0  0  0  0
   -2.1873    3.0348   -0.1173 H   0  0  0  0  0
   -1.4771    2.0757    1.1755 H   0  0  0  0  0
   -3.2370    0.7948   -0.0834 H   0  0  0  0  0
   -2.3907    1.1124   -1.5660 H   0  0  0  0  0
    0.6851   -0.9413   -0.9227 H   0  0  0  0  0
   -0.1062    0.1199   -2.0471 H   0  0  0  0  0
    0.9296    0.9732    0.6874 H   0  0  0  0  0
    1.6527    1.3127   -0.8807 H   0  0  0  0  0
   -3.0227   -1.8086   -0.6851 H   0  0  0  0  0
   -1.4142   -2.4170   -1.1223 H   0  0  0  0  0
   -1.4663   -1.0302   -3.0574 H   0  0  0  0  0
   -3.3289   -1.9345   -4.2432 H   0  0  0  0  0
   -3.9325   -2.6262   -2.7521 H   0  0  0  0  0
   -1.7802   -3.9566   -2.5416 H   0  0  0  0  0
   -1.2151   -3.2825   -4.0656 H   0  0  0  0  0
   -1.8967   -6.2349   -2.9808 H   0  0  0  0  0
   -2.8949   -8.1278   -4.1939 H   0  0  0  0  0
   -4.3359   -7.7248   -6.1739 H   0  0  0  0  0
   -4.7586   -5.4054   -6.9441 H   0  0  0  0  0
   -3.7582   -3.5017   -5.7645 H   0  0  0  0  0
   -2.9593    0.1729    1.8671 H   0  0  0  0  0
   -1.8732   -0.4786    3.0372 H   0  0  0  0  0
   -3.8179   -1.8375    3.0729 H   0  0  0  0  0
   -3.8273   -2.0674    1.3306 H   0  0  0  0  0
   -0.5412   -4.0608    1.9378 H   0  0  0  0  0
   -1.4979   -3.6615    0.5273 H   0  0  0  0  0
    0.0690   -1.8093    2.3928 H   0  0  0  0  0
    0.4418   -2.1220    0.7314 H   0  0  0  0  0
   -2.2468   -5.7301    1.3811 H   0  0  0  0  0
   -0.7072   -5.5801    3.4301 H   0  0  0  0  0
   -1.0843   -7.1650    2.8518 H   0  0  0  0  0
   -2.4132   -5.6458    7.9361 H   0  0  0  0  0
   -3.1718   -9.5331    6.2664 H   0  0  0  0  0
   -2.4110   -8.7473    4.0631 H   0  0  0  0  0
   -4.6373   -6.2231    2.8818 H   0  0  0  0  0
   -6.0199   -7.7210    2.1712 H   0  0  0  0  0
   -5.1968   -9.2556    2.4772 H   0  0  0  0  0
   -5.0269   -9.6677    0.0098 H   0  0  0  0  0
   -5.7249   -8.0801   -0.3133 H   0  0  0  0  0
   -7.0524  -10.3426    1.0107 H   0  0  0  0  0
   -7.3575   -9.7610   -0.4795 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 17  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
 10 11  1  0  0  0
 10 56  1  0  0  0
 10 57  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 13 14  2  0  0  0
 13 59  1  0  0  0
 14 15  1  0  0  0
 14 60  1  0  0  0
 15 16  2  0  0  0
 15 61  1  0  0  0
 16 62  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 19 66  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
 21 68  1  0  0  0
 22 69  1  0  0  0
 22 70  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 35  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 26 27  1  0  0  0
 26 72  1  0  0  0
 26 73  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 34  1  0  0  0
 29 30  2  0  0  0
 29 74  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 75  1  0  0  0
 32 76  1  0  0  0
 35 36  1  0  0  0
 35 77  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 38 78  1  0  0  0
 38 79  1  0  0  0
 39 40  1  0  0  0
 39 80  1  0  0  0
 39 81  1  0  0  0
 40 82  1  0  0  0
 40 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL365237

>  <PubChem CID>
44397281

>  <Formula>
C31H43Cl2N5O2

>  <Molecular Weight>
588.618000

>  <IUPAC Name>
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[1-[(2-phenylethylamino)methyl]cyclohexyl]piperazin-1-yl]propan-2-yl]propanamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(CC1)(CNCCC2=CC=CC=C2)N3CCN(CC3)C(=O)C(CC4=C(C=C(C=C4)Cl)Cl)NC(=O)CCN

>  <Isomeric SMILES>
C1CCC(CC1)(CNCCC2=CC=CC=C2)N3CCN(CC3)C(=O)[C@@H](CC4=C(C=C(C=C4)Cl)Cl)NC(=O)CCN

>  <InChI Std. ID>
InChI=1S/C31H43Cl2N5O2/c32-26-10-9-25(27(33)22-26)21-28(36-29(39)11-15-34)30(40)37-17-19-38(20-18-37)31(13-5-2-6-14-31)23-35-16-12-24-7-3-1-4-8-24/h1,3-4,7-10,22,28,35H,2,5-6,11-21,23,34H2,(H,36,39)/t28-/m1/s1

>  <InChI Key>
AJQRPIIDOYMRCS-MUUNZHRXSA-N

