
 CHEMBL2208074

 63 64  0  0  0  0  0  0  0  0999 V2000
   -1.5355   -1.9606    0.0417 C   0  0  0  0  0
   -0.6753   -1.3751    0.9692 C   0  0  0  0  0
    0.6968   -1.3117    0.7127 C   0  0  0  0  0
    1.2198   -1.8282   -0.4795 C   0  0  0  0  0
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    2.7009   -1.7521   -0.7763 C   0  0  0  0  0
    3.5138   -2.9128   -0.1807 C   0  0  0  0  0
    3.1622   -4.2584   -0.8252 C   0  0  0  0  0
    2.8995   -4.4108   -2.0135 O   0  0  0  0  0
    3.3527   -5.3518   -0.0216 N   0  0  0  0  0
    4.9473   -2.7504   -0.4499 N   0  0  0  0  0
    5.7674   -1.9472    0.3114 C   0  0  0  0  0
    5.3552   -1.3272    1.2863 O   0  0  0  0  0
    7.2113   -1.8387   -0.2351 C   0  0  0  0  0
    8.1294   -1.0351    0.6893 C   0  0  0  0  0
    9.5437   -0.8886    0.1077 C   0  0  0  0  0
   10.4450   -0.0053    0.9684 C   0  0  0  0  0
   10.5672   -0.5663    2.3072 N   0  0  0  0  0
   11.5191   -1.3656    2.5924 C   0  0  0  0  0
   12.5156   -1.8548    1.8229 N   0  0  0  0  0
   11.6211   -1.8566    3.8458 N   0  0  0  0  0
    7.7413   -3.1896   -0.4443 N   0  0  0  0  0
    8.0024   -3.6934   -1.6906 C   0  0  0  0  0
    7.7923   -3.0679   -2.7287 O   0  0  0  0  0
    8.5135   -5.1192   -1.7256 C   0  0  0  0  0
    7.4145   -6.1068   -2.0266 C   0  0  0  0  0
    7.1764   -7.1547   -1.1190 C   0  0  0  0  0
    6.1843   -8.1068   -1.3654 C   0  0  0  0  0
    5.4157   -8.0271   -2.5228 C   0  0  0  0  0
    5.6479   -7.0032   -3.4376 C   0  0  0  0  0
    6.6401   -6.0548   -3.1943 C   0  0  0  0  0
    6.8037   -5.1161   -4.1737 O   0  0  0  0  0
   -2.6033   -2.0057    0.2394 H   0  0  0  0  0
   -1.0756   -0.9618    1.8915 H   0  0  0  0  0
    1.3520   -0.8443    1.4451 H   0  0  0  0  0
    0.7259   -2.8336   -2.3353 H   0  0  0  0  0
   -1.6911   -2.9441   -1.8690 H   0  0  0  0  0
    3.0804   -0.7974   -0.3892 H   0  0  0  0  0
    2.8510   -1.6970   -1.8625 H   0  0  0  0  0
    3.3632   -2.9660    0.9036 H   0  0  0  0  0
    3.8093   -5.2826    0.8797 H   0  0  0  0  0
    3.2841   -6.2605   -0.4604 H   0  0  0  0  0
    5.2951   -3.0803   -1.3480 H   0  0  0  0  0
    7.1382   -1.3184   -1.1982 H   0  0  0  0  0
    8.1774   -1.5220    1.6712 H   0  0  0  0  0
    7.6995   -0.0386    0.8515 H   0  0  0  0  0
    9.4824   -0.4553   -0.8978 H   0  0  0  0  0
   10.0073   -1.8774    0.0024 H   0  0  0  0  0
   10.0071    0.9974    1.0504 H   0  0  0  0  0
   11.4169    0.1329    0.4817 H   0  0  0  0  0
   12.3752   -1.7434    0.8283 H   0  0  0  0  0
   12.7557   -2.8101    2.0593 H   0  0  0  0  0
   10.9630   -1.3683    4.4489 H   0  0  0  0  0
   12.5595   -1.7706    4.2134 H   0  0  0  0  0
    7.8010   -3.7940    0.3665 H   0  0  0  0  0
    9.0019   -5.3495   -0.7707 H   0  0  0  0  0
    9.2957   -5.1917   -2.4908 H   0  0  0  0  0
    7.7743   -7.2507   -0.2150 H   0  0  0  0  0
    6.0198   -8.9180   -0.6608 H   0  0  0  0  0
    4.6443   -8.7654   -2.7237 H   0  0  0  0  0
    5.0542   -6.9386   -4.3462 H   0  0  0  0  0
    7.2367   -4.3100   -3.8286 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 42  1  0  0  0
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 12 13  1  0  0  0
 12 44  1  0  0  0
 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 45  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
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 23 24  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208074

>  <PubChem CID>
71459800

>  <Formula>
C23H30N6O4

>  <Molecular Weight>
454.531000

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

>  <XlogP>
0.3

>  <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)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)CC2=CC=CC=C2O

>  <InChI Std. ID>
InChI=1S/C23H30N6O4/c24-21(32)18(13-15-7-2-1-3-8-15)29-22(33)17(10-6-12-27-23(25)26)28-20(31)14-16-9-4-5-11-19(16)30/h1-5,7-9,11,17-18,30H,6,10,12-14H2,(H2,24,32)(H,28,31)(H,29,33)(H4,25,26,27)/t17-,18-/m0/s1

>  <InChI Key>
BXPWMKXUBHIRNU-ROUUACIJSA-N

