
 CHEMBL2208070

 70 71  0  0  0  0  0  0  0  0999 V2000
    2.4047    4.2268    8.6212 C   0  0  0  0  0
    1.9147    4.3106    7.2908 O   0  0  0  0  0
    2.8119    4.6043    6.2974 C   0  0  0  0  0
    4.0420    5.2696    6.4104 C   0  0  0  0  0
    4.8256    5.4751    5.2603 C   0  0  0  0  0
    4.3799    5.0684    3.9928 C   0  0  0  0  0
    3.1408    4.4286    3.8917 C   0  0  0  0  0
    2.3667    4.2075    5.0309 C   0  0  0  0  0
    5.2281    5.2910    2.7610 C   0  0  0  0  0
    4.5055    6.0971    1.6943 C   0  0  0  0  0
    3.8272    5.5695    0.8162 O   0  0  0  0  0
    4.6285    7.4596    1.8339 N   0  0  0  0  0
    3.9520    8.3989    0.9449 C   0  0  0  0  0
    2.9816    9.2530    1.7629 C   0  0  0  0  0
    2.1481   10.1874    0.8891 C   0  0  0  0  0
    1.1420   10.9723    1.7280 C   0  0  0  0  0
    0.4476   11.8902    0.8369 N   0  0  0  0  0
   -0.0855   12.9481    1.3051 C   0  0  0  0  0
   -0.1447   13.4240    2.5701 N   0  0  0  0  0
   -0.7323   13.7943    0.4732 N   0  0  0  0  0
    5.0466    9.2509    0.2764 C   0  0  0  0  0
    5.8820    9.8878    0.9172 O   0  0  0  0  0
    5.0452    9.1937   -1.0962 N   0  0  0  0  0
    6.0941    9.8026   -1.9171 C   0  0  0  0  0
    6.3291    9.0076   -3.2100 C   0  0  0  0  0
    6.8590    7.6162   -2.9378 C   0  0  0  0  0
    8.2334    7.3959   -2.7768 C   0  0  0  0  0
    8.7127    6.1196   -2.4771 C   0  0  0  0  0
    7.8247    5.0552   -2.3280 C   0  0  0  0  0
    6.4570    5.2644   -2.4843 C   0  0  0  0  0
    5.9760    6.5372   -2.7922 C   0  0  0  0  0
    5.6507   11.2334   -2.2452 C   0  0  0  0  0
    5.0492   11.5551   -3.2649 O   0  0  0  0  0
    5.8905   12.1484   -1.2556 N   0  0  0  0  0
    4.4803    5.6631    7.6479 O   0  0  0  0  0
    5.1142    6.9379    7.6895 C   0  0  0  0  0
    2.5440    5.2242    9.0483 H   0  0  0  0  0
    3.3161    3.6233    8.6846 H   0  0  0  0  0
    1.6396    3.7247    9.2220 H   0  0  0  0  0
    5.8037    5.9397    5.3473 H   0  0  0  0  0
    2.7660    4.0937    2.9254 H   0  0  0  0  0
    1.4049    3.7084    4.9333 H   0  0  0  0  0
    5.5142    4.3229    2.3331 H   0  0  0  0  0
    6.1643    5.8008    3.0187 H   0  0  0  0  0
    5.3027    7.8430    2.4853 H   0  0  0  0  0
    3.3958    7.8429    0.1811 H   0  0  0  0  0
    3.5330    9.8419    2.5081 H   0  0  0  0  0
    2.3100    8.5920    2.3241 H   0  0  0  0  0
    1.6193    9.6124    0.1195 H   0  0  0  0  0
    2.8047   10.8918    0.3620 H   0  0  0  0  0
    1.6813   11.4931    2.5270 H   0  0  0  0  0
    0.4203   10.2837    2.1864 H   0  0  0  0  0
    0.4808   12.9752    3.2251 H   0  0  0  0  0
   -0.0458   14.4305    2.6038 H   0  0  0  0  0
   -0.8350   13.3584   -0.4389 H   0  0  0  0  0
   -1.6335   14.0771    0.8362 H   0  0  0  0  0
    4.2419    8.8067   -1.5763 H   0  0  0  0  0
    7.0229    9.8524   -1.3340 H   0  0  0  0  0
    7.0410    9.5411   -3.8550 H   0  0  0  0  0
    5.4026    8.9310   -3.7953 H   0  0  0  0  0
    8.9399    8.2156   -2.8807 H   0  0  0  0  0
    9.7804    5.9548   -2.3556 H   0  0  0  0  0
    8.1980    4.0630   -2.0898 H   0  0  0  0  0
    5.7603    4.4383   -2.3613 H   0  0  0  0  0
    4.9036    6.6786   -2.9066 H   0  0  0  0  0
    6.1028   11.8299   -0.3130 H   0  0  0  0  0
    5.4950   13.0731   -1.3720 H   0  0  0  0  0
    5.1035    7.2796    8.7291 H   0  0  0  0  0
    4.5789    7.6803    7.0873 H   0  0  0  0  0
    6.1600    6.8600    7.3773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
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 12 13  1  0  0  0
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 21 22  2  0  0  0
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 26 27  2  0  0  0
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 29 63  1  0  0  0
 30 31  2  0  0  0
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 31 65  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208070

>  <PubChem CID>
71461514

>  <Formula>
C25H34N6O5

>  <Molecular Weight>
498.584000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]pentanamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CC(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)OC

>  <InChI Std. ID>
InChI=1S/C25H34N6O5/c1-35-20-11-10-17(14-21(20)36-2)15-22(32)30-18(9-6-12-29-25(27)28)24(34)31-19(23(26)33)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19H,6,9,12-13,15H2,1-2H3,(H2,26,33)(H,30,32)(H,31,34)(H4,27,28,29)/t18-,19-/m0/s1

>  <InChI Key>
FDYUXUHIBKZZGA-OALUTQOASA-N

