
 CHEMBL2208327

 58 59  0  0  0  0  0  0  0  0999 V2000
    1.1013    2.6686    4.2151 C   0  0  0  0  0
    1.1730    2.9902    2.8618 C   0  0  0  0  0
    2.2610    2.5642    2.1013 C   0  0  0  0  0
    3.2858    1.8080    2.6877 C   0  0  0  0  0
    3.1986    1.4777    4.0458 C   0  0  0  0  0
    2.1121    1.9124    4.8065 C   0  0  0  0  0
    4.4687    1.3702    1.8631 C   0  0  0  0  0
    4.3840   -0.0533    1.2985 C   0  0  0  0  0
    3.2474   -0.1736    0.2675 C   0  0  0  0  0
    3.4030    0.0425   -0.9336 O   0  0  0  0  0
    2.0144   -0.4864    0.7646 N   0  0  0  0  0
    5.6492   -0.3655    0.6253 N   0  0  0  0  0
    6.1249   -1.6527    0.5741 C   0  0  0  0  0
    5.5585   -2.6044    1.1133 O   0  0  0  0  0
    7.4768   -1.8161   -0.1512 C   0  0  0  0  0
    8.6383   -1.3042    0.7238 C   0  0  0  0  0
    8.7787   -1.9194    2.1283 C   0  0  0  0  0
    9.1077   -3.4117    2.1406 C   0  0  0  0  0
    9.2941   -3.8465    3.5240 N   0  0  0  0  0
    9.5084   -5.0923    3.7262 C   0  0  0  0  0
    9.6250   -6.1138    2.8489 N   0  0  0  0  0
    9.6622   -5.5524    4.9858 N   0  0  0  0  0
    7.5796   -3.2236   -0.5061 N   0  0  0  0  0
    8.5575   -3.7431   -1.3164 C   0  0  0  0  0
    9.3907   -3.0457   -1.8791 O   0  0  0  0  0
    8.5982   -5.2252   -1.4516 C   0  0  0  0  0
    9.6422   -5.7945   -2.1728 C   0  0  0  0  0
    9.8065   -7.1319   -2.3472 N   0  0  0  0  0
    8.8856   -7.9385   -1.7804 C   0  0  0  0  0
    7.8121   -7.4728   -1.0411 C   0  0  0  0  0
    7.6674   -6.0961   -0.8745 C   0  0  0  0  0
    0.2611    3.0152    4.8113 H   0  0  0  0  0
    0.3873    3.5828    2.4001 H   0  0  0  0  0
    2.3063    2.8308    1.0464 H   0  0  0  0  0
    3.9849    0.8989    4.5268 H   0  0  0  0  0
    2.0594    1.6717    5.8655 H   0  0  0  0  0
    5.3703    1.4553    2.4860 H   0  0  0  0  0
    4.6219    2.0883    1.0457 H   0  0  0  0  0
    4.2130   -0.7833    2.0990 H   0  0  0  0  0
    1.8123   -0.4869    1.7573 H   0  0  0  0  0
    1.2342   -0.5041    0.1213 H   0  0  0  0  0
    5.8746    0.2217   -0.1718 H   0  0  0  0  0
    7.4501   -1.2477   -1.0886 H   0  0  0  0  0
    8.5117   -0.2215    0.8578 H   0  0  0  0  0
    9.5883   -1.4319    0.1909 H   0  0  0  0  0
    7.8694   -1.7356    2.7129 H   0  0  0  0  0
    9.5809   -1.3821    2.6518 H   0  0  0  0  0
   10.0151   -3.5964    1.5538 H   0  0  0  0  0
    8.2757   -3.9753    1.7144 H   0  0  0  0  0
    9.3422   -5.9046    1.9008 H   0  0  0  0  0
    9.1951   -6.9671    3.1855 H   0  0  0  0  0
    9.7371   -4.7684    5.6269 H   0  0  0  0  0
   10.4634   -6.1649    5.0739 H   0  0  0  0  0
    6.8887   -3.8084   -0.0539 H   0  0  0  0  0
   10.4070   -5.1802   -2.6435 H   0  0  0  0  0
    9.0359   -9.0023   -1.9417 H   0  0  0  0  0
    7.0973   -8.1643   -0.6077 H   0  0  0  0  0
    6.8186   -5.7439   -0.2996 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  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 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
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 19 20  2  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 31  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
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 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208327

>  <PubChem CID>
71452595

>  <Formula>
C21H27N7O3

>  <Molecular Weight>
425.493000

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

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)C2=CN=CC=C2

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

>  <InChI Std. ID>
InChI=1S/C21H27N7O3/c22-18(29)17(12-14-6-2-1-3-7-14)28-20(31)16(9-5-11-26-21(23)24)27-19(30)15-8-4-10-25-13-15/h1-4,6-8,10,13,16-17H,5,9,11-12H2,(H2,22,29)(H,27,30)(H,28,31)(H4,23,24,26)/t16-,17-/m0/s1

>  <InChI Key>
LYCUCYTVCPNYOJ-IRXDYDNUSA-N

