
 CHEMBL2208076

 64 65  0  0  0  0  0  0  0  0999 V2000
    7.2425   -4.3078   -3.9796 C   0  0  0  0  0
    5.9314   -3.8882   -3.7623 C   0  0  0  0  0
    5.3597   -4.0055   -2.4940 C   0  0  0  0  0
    6.0937   -4.5525   -1.4324 C   0  0  0  0  0
    7.4158   -4.9593   -1.6595 C   0  0  0  0  0
    7.9860   -4.8386   -2.9276 C   0  0  0  0  0
    5.4724   -4.6920   -0.0602 C   0  0  0  0  0
    5.6377   -3.4328    0.8004 C   0  0  0  0  0
    4.8166   -3.5712    2.0916 C   0  0  0  0  0
    4.5918   -4.6370    2.6563 O   0  0  0  0  0
    4.4274   -2.3882    2.6545 N   0  0  0  0  0
    7.0331   -3.2234    1.1859 N   0  0  0  0  0
    7.5697   -1.9640    1.3441 C   0  0  0  0  0
    6.8984   -0.9405    1.2426 O   0  0  0  0  0
    9.0529   -1.9881    1.7531 C   0  0  0  0  0
    9.7650   -0.6434    1.5678 C   0  0  0  0  0
    9.9772   -0.2854    0.0926 C   0  0  0  0  0
   10.6500    1.0772   -0.0798 C   0  0  0  0  0
   11.9918    1.0707    0.4972 N   0  0  0  0  0
   12.9953    0.7453   -0.2225 C   0  0  0  0  0
   13.0544    0.3425   -1.5102 N   0  0  0  0  0
   14.2388    0.7815    0.3026 N   0  0  0  0  0
    9.0721   -2.3580    3.1677 N   0  0  0  0  0
    9.9807   -3.2553    3.6611 C   0  0  0  0  0
   10.6952   -3.9738    2.9782 O   0  0  0  0  0
   10.0575   -3.2100    5.1356 C   0  0  0  0  0
   11.2444   -3.3980    5.7291 C   0  0  0  0  0
   11.3764   -3.2828    7.1821 C   0  0  0  0  0
   11.3923   -4.4550    7.9469 C   0  0  0  0  0
   11.4605   -4.3881    9.3406 C   0  0  0  0  0
   11.5089   -3.1499    9.9806 C   0  0  0  0  0
   11.4995   -1.9762    9.2286 C   0  0  0  0  0
   11.4417   -2.0448    7.8387 C   0  0  0  0  0
   11.4551   -0.8509    7.1696 O   0  0  0  0  0
    7.6835   -4.2239   -4.9693 H   0  0  0  0  0
    5.3515   -3.4741   -4.5831 H   0  0  0  0  0
    4.3343   -3.6751   -2.3441 H   0  0  0  0  0
    8.0095   -5.3793   -0.8508 H   0  0  0  0  0
    9.0088   -5.1657   -3.0954 H   0  0  0  0  0
    5.9052   -5.5668    0.4432 H   0  0  0  0  0
    4.4055   -4.9223   -0.1818 H   0  0  0  0  0
    5.2771   -2.5536    0.2523 H   0  0  0  0  0
    4.8208   -1.5073    2.3386 H   0  0  0  0  0
    3.9622   -2.4207    3.5536 H   0  0  0  0  0
    7.5301   -3.9982    1.6151 H   0  0  0  0  0
    9.5659   -2.7577    1.1633 H   0  0  0  0  0
   10.7416   -0.6893    2.0678 H   0  0  0  0  0
    9.2010    0.1557    2.0652 H   0  0  0  0  0
    9.0116   -0.2602   -0.4247 H   0  0  0  0  0
   10.5795   -1.0645   -0.3898 H   0  0  0  0  0
   10.0611    1.8468    0.4331 H   0  0  0  0  0
   10.6583    1.3668   -1.1371 H   0  0  0  0  0
   12.1669    0.0483   -1.8959 H   0  0  0  0  0
   13.7627   -0.3683   -1.6535 H   0  0  0  0  0
   14.9003    1.2433   -0.3094 H   0  0  0  0  0
   14.2143    1.2384    1.2092 H   0  0  0  0  0
    8.5840   -1.7407    3.8051 H   0  0  0  0  0
    9.1565   -2.9845    5.6936 H   0  0  0  0  0
   12.1467   -3.6211    5.1651 H   0  0  0  0  0
   11.3423   -5.4282    7.4631 H   0  0  0  0  0
   11.4695   -5.3035    9.9270 H   0  0  0  0  0
   11.5557   -3.0983   11.0653 H   0  0  0  0  0
   11.5421   -1.0096    9.7228 H   0  0  0  0  0
   11.6282   -1.0299    6.2300 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
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 13 15  1  0  0  0
 13 14  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
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 16 48  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
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 23 24  1  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 34  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208076

>  <PubChem CID>
71457880

>  <Formula>
C24H30N6O4

>  <Molecular Weight>
466.542000

>  <IUPAC Name>
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]amino]pentanamide

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C=CC2=CC=CC=C2O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)/C=C/C2=CC=CC=C2O

>  <InChI Std. ID>
InChI=1S/C24H30N6O4/c25-22(33)19(15-16-7-2-1-3-8-16)30-23(34)18(10-6-14-28-24(26)27)29-21(32)13-12-17-9-4-5-11-20(17)31/h1-5,7-9,11-13,18-19,31H,6,10,14-15H2,(H2,25,33)(H,29,32)(H,30,34)(H4,26,27,28)/b13-12+/t18-,19-/m0/s1

>  <InChI Key>
FBUTUIGBQZOOEZ-PKMDAXGDSA-N

