
 CHEMBL2208297

 73 76  0  0  0  0  0  0  0  0999 V2000
    2.2715    0.5576    3.0870 C   0  0  0  0  0
    1.6600   -0.3068    2.1853 C   0  0  0  0  0
    2.2246   -0.5145    0.9247 C   0  0  0  0  0
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    4.0049    1.0120    1.4594 C   0  0  0  0  0
    3.4430    1.2154    2.7240 C   0  0  0  0  0
    3.9267   -0.0763   -0.8687 C   0  0  0  0  0
    5.4427   -0.1412   -1.1241 C   0  0  0  0  0
    6.1599    1.2130   -1.0092 C   0  0  0  0  0
    7.0236    1.4525   -0.1668 O   0  0  0  0  0
    5.7879    2.1731   -1.9062 N   0  0  0  0  0
    6.1242   -1.1286   -0.2952 N   0  0  0  0  0
    6.3314   -2.4169   -0.7395 C   0  0  0  0  0
    5.8948   -2.7876   -1.8303 O   0  0  0  0  0
    7.2541   -3.2858    0.1604 C   0  0  0  0  0
    6.8269   -3.3449    1.6336 C   0  0  0  0  0
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   11.0883   -3.7426    1.3665 C   0  0  0  0  0
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   11.7689   -3.8850    0.2093 N   0  0  0  0  0
    7.4530   -4.5949   -0.4477 N   0  0  0  0  0
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    8.1250   -9.3060   -3.6261 C   0  0  0  0  0
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    6.5286  -11.0294   -3.0206 C   0  0  0  0  0
    5.9053  -10.1684   -2.1149 C   0  0  0  0  0
    6.4246   -8.8753   -1.9856 C   0  0  0  0  0
    5.9996   -7.8308   -1.2100 N   0  0  0  0  0
    8.8195   -6.1681   -2.8024 C   0  0  0  0  0
    8.5285   -4.8742   -3.2541 C   0  0  0  0  0
    9.5508   -4.0211   -3.6791 C   0  0  0  0  0
   10.8692   -4.4701   -3.7085 C   0  0  0  0  0
   11.1678   -5.7705   -3.3080 C   0  0  0  0  0
   10.1506   -6.6107   -2.8465 C   0  0  0  0  0
    1.8331    0.7239    4.0670 H   0  0  0  0  0
    0.7401   -0.8171    2.4580 H   0  0  0  0  0
    1.7214   -1.1889    0.2338 H   0  0  0  0  0
    4.9032    1.5701    1.2188 H   0  0  0  0  0
    3.9194    1.8991    3.4222 H   0  0  0  0  0
    3.4814    0.7106   -1.4906 H   0  0  0  0  0
    3.5096   -1.0250   -1.2352 H   0  0  0  0  0
    5.5807   -0.4380   -2.1732 H   0  0  0  0  0
    5.2444    1.9629   -2.7331 H   0  0  0  0  0
    6.2989    3.0464   -1.8847 H   0  0  0  0  0
    6.6106   -0.7799    0.5233 H   0  0  0  0  0
    8.2256   -2.7820    0.0908 H   0  0  0  0  0
    5.7787   -3.6600    1.7025 H   0  0  0  0  0
    6.8546   -2.3372    2.0662 H   0  0  0  0  0
    7.6177   -5.3073    2.1468 H   0  0  0  0  0
    7.2135   -4.2885    3.5166 H   0  0  0  0  0
    9.5889   -4.4793    3.4619 H   0  0  0  0  0
    9.1775   -2.8103    3.0026 H   0  0  0  0  0
   11.4336   -2.9199    3.1539 H   0  0  0  0  0
   12.5656   -2.5819    1.9730 H   0  0  0  0  0
   11.2082   -4.3802   -0.4791 H   0  0  0  0  0
   12.6604   -4.3469    0.3386 H   0  0  0  0  0
    8.4080   -4.8630   -0.6384 H   0  0  0  0  0
    8.9676   -8.9859   -4.2315 H   0  0  0  0  0
    8.0847  -11.2847   -4.4817 H   0  0  0  0  0
    6.1476  -12.0402   -3.1460 H   0  0  0  0  0
    5.0441  -10.4936   -1.5394 H   0  0  0  0  0
    5.1922   -7.8457   -0.6010 H   0  0  0  0  0
    7.5033   -4.5063   -3.2539 H   0  0  0  0  0
    9.3102   -3.0073   -3.9891 H   0  0  0  0  0
   11.6604   -3.8091   -4.0528 H   0  0  0  0  0
   12.1915   -6.1331   -3.3543 H   0  0  0  0  0
   10.4053   -7.6176   -2.5224 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 15 23  1  0  0  0
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 20 22  1  0  0  0
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 24 26  1  0  0  0
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 26 34  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
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 32 33  2  0  0  0
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 34 68  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 37 38  2  0  0  0
 37 70  1  0  0  0
 38 39  1  0  0  0
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 39 40  2  0  0  0
 39 72  1  0  0  0
 40 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208297

>  <PubChem CID>
71456099

>  <Formula>
C30H33N7O3

>  <Molecular Weight>
539.640000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenyl-1H-indole-2-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=C(C3=CC=CC=C3N2)C4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=C(C3=CC=CC=C3N2)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H33N7O3/c31-27(38)24(18-19-10-3-1-4-11-19)37-28(39)23(16-9-17-34-30(32)33)36-29(40)26-25(20-12-5-2-6-13-20)21-14-7-8-15-22(21)35-26/h1-8,10-15,23-24,35H,9,16-18H2,(H2,31,38)(H,36,40)(H,37,39)(H4,32,33,34)/t23-,24-/m0/s1

>  <InChI Key>
CETAKVIMFQKCOZ-ZEQRLZLVSA-N

