
 CHEMBL75475

 74 75  0  0  0  0  0  0  0  0999 V2000
    4.5461    0.3557    4.0668 C   0  0  0  0  0
    4.7077    0.2455    2.5770 C   0  0  0  0  0
    5.3673   -0.6460    2.0537 O   0  0  0  0  0
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   11.1380    6.3346   -1.3668 O   0  0  0  0  0
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    4.5588    1.4027    4.3816 H   0  0  0  0  0
    5.3765   -0.1588    4.5600 H   0  0  0  0  0
    3.6030   -0.1086    4.3642 H   0  0  0  0  0
    3.5434    1.9499    2.3676 H   0  0  0  0  0
    4.6923    0.4985    0.0053 H   0  0  0  0  0
    2.6358    1.2147   -1.2405 H   0  0  0  0  0
    1.9331    1.8201    0.2390 H   0  0  0  0  0
    1.0292    0.3104    1.9425 H   0  0  0  0  0
    0.0969   -1.9222    2.4258 H   0  0  0  0  0
    0.5660   -3.8259    0.9070 H   0  0  0  0  0
    1.9823   -3.4898   -1.0989 H   0  0  0  0  0
    2.9336   -1.2663   -1.5938 H   0  0  0  0  0
    6.6072    1.1962    0.8682 H   0  0  0  0  0
    7.8515    2.3141    0.4228 H   0  0  0  0  0
    7.3866    1.7059   -2.0356 H   0  0  0  0  0
    6.2730    0.4794   -1.4813 H   0  0  0  0  0
    8.1307   -0.6299   -0.2093 H   0  0  0  0  0
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    7.6766   -1.3489   -2.5754 H   0  0  0  0  0
    9.3513   -1.5193   -2.1056 H   0  0  0  0  0
    6.4627   -0.1103   -3.6969 H   0  0  0  0  0
    6.4743    1.0997   -4.8422 H   0  0  0  0  0
    9.7507    1.3151   -5.2543 H   0  0  0  0  0
    8.4244    0.9830   -6.2140 H   0  0  0  0  0
    5.5805    4.7962   -0.9920 H   0  0  0  0  0
    7.2981    3.9773   -2.4131 H   0  0  0  0  0
    8.4116    3.6634   -1.0949 H   0  0  0  0  0
    9.0268    5.6901   -2.2652 H   0  0  0  0  0
    7.4462    6.3904   -2.0043 H   0  0  0  0  0
    8.9553    7.3373   -0.3515 H   0  0  0  0  0
    7.5921    6.7710    1.6870 H   0  0  0  0  0
    6.6686    7.0763    0.2391 H   0  0  0  0  0
    7.1503    4.3821    1.5527 H   0  0  0  0  0
    5.6546    5.2256    1.3241 H   0  0  0  0  0
    9.1065    4.4909    2.0148 H   0  0  0  0  0
    9.6070    6.1751    2.3890 H   0  0  0  0  0
   10.7983    4.9086    2.1572 H   0  0  0  0  0
   12.6393    5.4346    1.0520 H   0  0  0  0  0
   12.9572    4.8183   -0.5799 H   0  0  0  0  0
   11.8998    3.8924    0.4878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
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  2  4  1  0  0  0
  2  3  2  0  0  0
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  7  8  2  0  0  0
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  9 10  2  0  0  0
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 34 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL75475

>  <PubChem CID>
44315335

>  <Formula>
C25H40N6O3

>  <Molecular Weight>
472.634000

>  <IUPAC Name>
(2S)-2-acetamido-N-[4-[acetyl(methyl)amino]cyclohexyl]-N-[4-(diaminomethylideneamino)butyl]-3-phenylpropanamide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(=O)N(CCCCN=C(N)N)C2CCC(CC2)N(C)C(=O)C

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N(CCCCN=C(N)N)C2CCC(CC2)N(C)C(=O)C

>  <InChI Std. ID>
InChI=1S/C25H40N6O3/c1-18(32)29-23(17-20-9-5-4-6-10-20)24(34)31(16-8-7-15-28-25(26)27)22-13-11-21(12-14-22)30(3)19(2)33/h4-6,9-10,21-23H,7-8,11-17H2,1-3H3,(H,29,32)(H4,26,27,28)/t21?,22?,23-/m0/s1

>  <InChI Key>
AAIWNEBXEQQZCB-VNXZQDSDSA-N

