
 CHEMBL125492

 83 86  0  0  0  0  0  0  0  0999 V2000
   -2.9059    5.9463   -3.4041 C   0  0  0  0  0
   -1.9977    5.4209   -4.5087 C   0  0  0  0  0
   -1.9359    3.9584   -4.5529 N   0  0  0  0  0
   -0.9256    3.2150   -3.7116 C   0  0  0  0  0
    0.5355    3.5112   -4.0767 C   0  0  0  0  0
   -1.3393    3.0371   -2.2285 C   0  0  0  0  0
   -2.4435    2.1331   -2.0977 C   0  0  0  0  0
   -2.9033    1.6525   -0.8794 C   0  0  0  0  0
   -2.2668    2.0577    0.2688 C   0  0  0  0  0
   -1.2022    2.9602    0.1830 C   0  0  0  0  0
   -0.7114    3.5127   -1.0354 C   0  0  0  0  0
    0.3577    4.4334   -0.9791 N   0  0  0  0  0
    0.1962    5.6985   -1.7290 C   0  0  0  0  0
   -0.5890    6.7405   -0.9287 C   0  0  0  0  0
    0.0839    7.0425    0.3291 N   0  0  0  0  0
    0.3028    5.8311    1.1392 C   0  0  0  0  0
    1.0458    4.7273    0.3204 C   0  0  0  0  0
    0.7787    8.2385    0.4014 C   0  0  0  0  0
    0.9756    8.9174   -0.6120 O   0  0  0  0  0
    1.1963    8.8038    1.7557 C   0  0  0  0  0
   -0.0608    8.9731    2.6323 C   0  0  0  0  0
    0.1776    9.6664    3.9527 C   0  0  0  0  0
    0.6947   10.9686    3.9974 C   0  0  0  0  0
    0.9190   11.6016    5.2216 C   0  0  0  0  0
    0.6140   10.9402    6.4075 C   0  0  0  0  0
    0.0828    9.6529    6.3798 C   0  0  0  0  0
   -0.1370    9.0184    5.1556 C   0  0  0  0  0
    0.8938   11.7157    7.9175 Cl  0  0  0  0  0
    2.3199    8.0037    2.4159 C   0  0  0  0  0
    3.4456    8.8521    2.9748 C   0  0  0  0  0
    3.6308   10.0255    2.6611 O   0  0  0  0  0
    4.3222    8.2577    3.8367 N   0  0  0  0  0
    4.3610    6.8835    4.2969 C   0  0  0  0  0
    5.2199    6.0229    3.4164 C   0  0  0  0  0
    6.6182    6.0760    3.5093 C   0  0  0  0  0
    7.4137    5.2882    2.6733 C   0  0  0  0  0
    6.8233    4.4502    1.7273 C   0  0  0  0  0
    5.4354    4.3894    1.6248 C   0  0  0  0  0
    4.6491    5.1653    2.4716 C   0  0  0  0  0
    3.3147    5.0742    2.3711 F   0  0  0  0  0
   -2.8313    3.2236   -5.3304 C   0  0  0  0  0
   -2.7518    1.9971   -5.4655 O   0  0  0  0  0
   -3.9410    3.9509   -6.0589 C   0  0  0  0  0
   -2.7980    7.0312   -3.3081 H   0  0  0  0  0
   -2.6828    5.4915   -2.4383 H   0  0  0  0  0
   -3.9584    5.7323   -3.6074 H   0  0  0  0  0
   -0.9877    5.8276   -4.4416 H   0  0  0  0  0
   -2.3603    5.8016   -5.4693 H   0  0  0  0  0
   -0.9772    2.1747   -4.0684 H   0  0  0  0  0
    0.8213    4.5597   -4.0104 H   0  0  0  0  0
    0.7163    3.2247   -5.1205 H   0  0  0  0  0
    1.2214    2.9279   -3.4527 H   0  0  0  0  0
   -2.9299    1.7390   -2.9904 H   0  0  0  0  0
   -3.7237    0.9420   -0.8434 H   0  0  0  0  0
   -2.5825    1.6745    1.2349 H   0  0  0  0  0
   -0.7637    3.2200    1.1401 H   0  0  0  0  0
   -0.3151    5.5441   -2.6570 H   0  0  0  0  0
    1.1930    6.0869   -1.9747 H   0  0  0  0  0
   -0.7351    7.6417   -1.5329 H   0  0  0  0  0
   -1.5840    6.3630   -0.6689 H   0  0  0  0  0
    0.8552    6.0437    2.0483 H   0  0  0  0  0
   -0.6899    5.4831    1.4442 H   0  0  0  0  0
    2.0497    5.1006    0.0780 H   0  0  0  0  0
    1.2124    3.8235    0.9166 H   0  0  0  0  0
    1.5620    9.8120    1.5205 H   0  0  0  0  0
   -0.5250    7.9962    2.8159 H   0  0  0  0  0
   -0.8178    9.5501    2.0827 H   0  0  0  0  0
    0.9429   11.4987    3.0789 H   0  0  0  0  0
    1.3344   12.6054    5.2377 H   0  0  0  0  0
   -0.1640    9.1401    7.3051 H   0  0  0  0  0
   -0.5581    8.0156    5.1498 H   0  0  0  0  0
    2.7859    7.3412    1.6789 H   0  0  0  0  0
    1.9065    7.4022    3.2287 H   0  0  0  0  0
    5.0760    8.8733    4.1164 H   0  0  0  0  0
    3.3510    6.4747    4.3840 H   0  0  0  0  0
    4.7748    6.8969    5.3119 H   0  0  0  0  0
    7.0966    6.7309    4.2346 H   0  0  0  0  0
    8.4973    5.3328    2.7569 H   0  0  0  0  0
    7.4454    3.8461    1.0714 H   0  0  0  0  0
    4.9636    3.7431    0.8911 H   0  0  0  0  0
   -3.6108    4.1968   -7.0708 H   0  0  0  0  0
   -4.2811    4.8536   -5.5538 H   0  0  0  0  0
   -4.8122    3.2902   -6.1153 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2 47  1  0  0  0
  2 48  1  0  0  0
  3 41  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  8  9  2  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
 10 11  2  0  0  0
 10 56  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 16 62  1  0  0  0
 17 63  1  0  0  0
 17 64  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 20 65  1  0  0  0
 21 22  1  0  0  0
 21 66  1  0  0  0
 21 67  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 68  1  0  0  0
 24 25  2  0  0  0
 24 69  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 70  1  0  0  0
 27 71  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 29 73  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 74  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 33 76  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 77  1  0  0  0
 36 37  2  0  0  0
 36 78  1  0  0  0
 37 38  1  0  0  0
 37 79  1  0  0  0
 38 39  2  0  0  0
 38 80  1  0  0  0
 39 40  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 81  1  0  0  0
 43 82  1  0  0  0
 43 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL125492

>  <PubChem CID>
44349469

>  <Formula>
C34H40ClFN4O3

>  <Molecular Weight>
607.167000

>  <IUPAC Name>
(3S)-4-[4-[2-[1-[acetyl(ethyl)amino]ethyl]phenyl]piperazin-1-yl]-3-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-4-oxobutanamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(C(C)C1=CC=CC=C1N2CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)CC(=O)NCC4=CC=CC=C4F)C(=O)C

>  <Isomeric SMILES>
CCN(C(C)C1=CC=CC=C1N2CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)CC(=O)NCC4=CC=CC=C4F)C(=O)C

>  <InChI Std. ID>
InChI=1S/C34H40ClFN4O3/c1-4-40(25(3)41)24(2)30-10-6-8-12-32(30)38-17-19-39(20-18-38)34(43)28(21-26-13-15-29(35)16-14-26)22-33(42)37-23-27-9-5-7-11-31(27)36/h5-16,24,28H,4,17-23H2,1-3H3,(H,37,42)/t24?,28-/m0/s1

>  <InChI Key>
BHPIELNHPBSWKO-AZKKKJBWSA-N

