
 CHEMBL2440936

 87 88  0  0  0  0  0  0  0  0999 V2000
   -1.1383   -1.6709   -2.9180 C   0  0  0  0  0
   -0.2266   -1.3431   -3.9186 C   0  0  0  0  0
    1.1013   -1.0526   -3.5921 C   0  0  0  0  0
    1.5374   -1.0874   -2.2560 C   0  0  0  0  0
    0.5987   -1.4067   -1.2609 C   0  0  0  0  0
   -0.7259   -1.7016   -1.5890 C   0  0  0  0  0
    2.9953   -0.7753   -1.9124 C   0  0  0  0  0
    3.1607    0.5362   -1.1493 C   0  0  0  0  0
    3.1997    0.5816    0.2543 C   0  0  0  0  0
    3.3526    1.7951    0.9259 C   0  0  0  0  0
    3.4561    2.9822    0.2065 C   0  0  0  0  0
    3.4017    2.9584   -1.1850 C   0  0  0  0  0
    3.2513    1.7452   -1.8594 C   0  0  0  0  0
    3.7056   -1.9554   -1.2131 C   0  0  0  0  0
    3.1888   -2.6408   -0.3302 O   0  0  0  0  0
    4.9973   -2.1983   -1.6393 N   0  0  0  0  0
    5.7712   -3.3234   -1.1222 C   0  0  0  0  0
    5.6766   -4.5478   -2.0516 C   0  0  0  0  0
    4.2419   -5.0696   -2.1665 C   0  0  0  0  0
    4.1077   -6.3066   -3.0456 C   0  0  0  0  0
    2.7005   -6.5800   -3.2710 N   0  0  0  0  0
    2.2465   -7.8201   -3.6362 C   0  0  0  0  0
    2.9409   -8.8202   -3.7207 O   0  0  0  0  0
    0.8974   -7.7787   -3.8909 N   0  0  0  0  0
    0.1436   -8.9709   -4.2169 C   0  0  0  0  0
   -0.3516   -9.6775   -2.9563 C   0  0  0  0  0
   -1.2768  -10.8601   -3.2530 C   0  0  0  0  0
   -0.5692  -12.0077   -3.9720 C   0  0  0  0  0
   -1.4959  -13.1164   -4.1748 N   0  0  0  0  0
    7.2345   -2.8625   -1.0030 C   0  0  0  0  0
    7.8447   -2.3850   -1.9585 O   0  0  0  0  0
    7.7770   -3.0063    0.2562 N   0  0  0  0  0
    9.1210   -2.5728    0.5656 C   0  0  0  0  0
    9.1584   -1.1398    1.0305 C   0  0  0  0  0
    8.9939   -0.8155    2.3855 C   0  0  0  0  0
    9.0363    0.5169    2.8032 C   0  0  0  0  0
    9.2349    1.5272    1.8698 C   0  0  0  0  0
    9.3877    1.2295    0.5205 C   0  0  0  0  0
    9.3446   -0.1027    0.1032 C   0  0  0  0  0
    9.2732    2.8132    2.3215 O   0  0  0  0  0
   -1.5562    2.2486    3.1215 C   0  0  0  0  0
   -2.4839    1.4546    3.0144 O   0  0  0  0  0
   -1.3698    3.5545    2.3395 C   0  0  0  0  0
   -1.3171    3.3481    0.9938 F   0  0  0  0  0
   -2.3967    4.4270    2.5507 F   0  0  0  0  0
   -0.2299    4.2271    2.6677 F   0  0  0  0  0
   -0.5792    1.9822    4.0264 O   0  0  0  0  0
   -2.1709   -1.8967   -3.1712 H   0  0  0  0  0
   -0.5521   -1.3094   -4.9552 H   0  0  0  0  0
    1.7898   -0.7951   -4.3939 H   0  0  0  0  0
    0.8960   -1.4411   -0.2145 H   0  0  0  0  0
   -1.4336   -1.9540   -0.8036 H   0  0  0  0  0
    3.5271   -0.6495   -2.8682 H   0  0  0  0  0
    3.1099   -0.3277    0.8458 H   0  0  0  0  0
    3.3889    1.8120    2.0120 H   0  0  0  0  0
    3.5720    3.9265    0.7320 H   0  0  0  0  0
    3.4710    3.8868   -1.7457 H   0  0  0  0  0
    3.1997    1.7516   -2.9462 H   0  0  0  0  0
    5.4602   -1.5700   -2.2888 H   0  0  0  0  0
    5.3944   -3.5940   -0.1293 H   0  0  0  0  0
    6.3292   -5.3439   -1.6721 H   0  0  0  0  0
    6.0477   -4.2878   -3.0515 H   0  0  0  0  0
    3.6034   -4.2841   -2.5869 H   0  0  0  0  0
    3.8482   -5.2959   -1.1678 H   0  0  0  0  0
    4.5871   -7.1758   -2.5830 H   0  0  0  0  0
    4.5670   -6.1448   -4.0269 H   0  0  0  0  0
    2.1437   -5.8111   -3.6148 H   0  0  0  0  0
    0.3918   -7.0117   -3.4725 H   0  0  0  0  0
    0.7748   -9.6323   -4.8179 H   0  0  0  0  0
   -0.7036   -8.6497   -4.8313 H   0  0  0  0  0
   -0.9022   -8.9572   -2.3368 H   0  0  0  0  0
    0.5003  -10.0125   -2.3524 H   0  0  0  0  0
   -2.1318  -10.5145   -3.8482 H   0  0  0  0  0
   -1.6835  -11.2228   -2.3000 H   0  0  0  0  0
    0.2897  -12.3519   -3.3858 H   0  0  0  0  0
   -0.2014  -11.6834   -4.9498 H   0  0  0  0  0
   -1.8051  -13.4726   -3.2710 H   0  0  0  0  0
   -1.0019  -13.8854   -4.6266 H   0  0  0  0  0
    7.1520   -3.1603    1.0368 H   0  0  0  0  0
    9.7689   -2.7098   -0.3077 H   0  0  0  0  0
    9.5015   -3.2318    1.3544 H   0  0  0  0  0
    8.8404   -1.5957    3.1269 H   0  0  0  0  0
    8.9165    0.7670    3.8535 H   0  0  0  0  0
    9.5395    2.0106   -0.2172 H   0  0  0  0  0
    9.4577   -0.3338   -0.9552 H   0  0  0  0  0
    9.4049    3.4022    1.5605 H   0  0  0  0  0
   -0.8481    1.1308    4.4325 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  3  4  2  0  0  0
  3 50  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 51  1  0  0  0
  6 52  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
 10 11  2  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 11 56  1  0  0  0
 12 13  2  0  0  0
 12 57  1  0  0  0
 13 58  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 59  1  0  0  0
 17 30  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 18 62  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 19 64  1  0  0  0
 20 21  1  0  0  0
 20 65  1  0  0  0
 20 66  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 26 72  1  0  0  0
 27 28  1  0  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 28 29  1  0  0  0
 28 75  1  0  0  0
 28 76  1  0  0  0
 29 77  1  0  0  0
 29 78  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 79  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 33 81  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 82  1  0  0  0
 36 37  2  0  0  0
 36 83  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 84  1  0  0  0
 39 85  1  0  0  0
 40 86  1  0  0  0
 41 47  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
 43 46  1  0  0  0
 43 45  1  0  0  0
 43 44  1  0  0  0
 47 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2440936

>  <PubChem CID>
72205483

>  <Formula>
C33H40F3N5O6

>  <Molecular Weight>
659.707000

>  <IUPAC Name>
(2R)-5-(4-aminobutylcarbamoylamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCNC(=O)NCCCCN)C(=O)NCC3=CC=C(C=C3)O.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCNC(=O)NCCCCN)C(=O)NCC3=CC=C(C=C3)O.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C31H39N5O4.C2HF3O2/c32-19-7-8-20-33-31(40)34-21-9-14-27(29(38)35-22-23-15-17-26(37)18-16-23)36-30(39)28(24-10-3-1-4-11-24)25-12-5-2-6-13-25;3-2(4,5)1(6)7/h1-6,10-13,15-18,27-28,37H,7-9,14,19-22,32H2,(H,35,38)(H,36,39)(H2,33,34,40);(H,6,7)/t27-;/m1./s1

>  <InChI Key>
MKLMMDXOWCKMMH-HZPIKELBSA-N

