
 CHEMBL152612

 93 96  0  0  0  0  0  0  0  0999 V2000
    0.8165    1.9175   -1.1809 C   0  0  0  0  0
    2.1275    1.1829   -1.1036 C   0  0  0  0  0
    2.2676    0.1436   -0.4702 O   0  0  0  0  0
    3.1480    1.7990   -1.7858 N   0  0  0  0  0
    4.4923    1.2179   -1.8685 C   0  0  0  0  0
    4.5179   -0.0053   -2.8059 C   0  0  0  0  0
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    6.2570   -1.9251   -2.4043 C   0  0  0  0  0
    7.5888   -2.1190   -2.6647 N   0  0  0  0  0
    7.9861   -1.0299   -3.2791 C   0  0  0  0  0
    6.9584   -0.1486   -3.4493 N   0  0  0  0  0
    5.3924    2.3260   -2.4473 C   0  0  0  0  0
    5.1952    2.8028   -3.5657 O   0  0  0  0  0
    6.3955    2.7828   -1.6304 N   0  0  0  0  0
    7.3186    3.8673   -2.0158 C   0  0  0  0  0
    6.5739    5.2160   -2.0954 C   0  0  0  0  0
    7.3836    6.3537   -2.6695 C   0  0  0  0  0
    7.7170    6.4026   -4.0289 C   0  0  0  0  0
    8.5542    7.4121   -4.5120 C   0  0  0  0  0
    9.0692    8.3738   -3.6430 C   0  0  0  0  0
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    8.4825    3.8573   -0.9801 C   0  0  0  0  0
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    9.5778    4.6251   -1.2959 N   0  0  0  0  0
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   13.7828    3.4977   -5.1270 C   0  0  0  0  0
   14.4764    2.3800   -5.4306 N   0  0  0  0  0
   13.6946    4.2877   -6.2179 N   0  0  0  0  0
   10.7126    6.1020    0.3419 C   0  0  0  0  0
    9.6670    6.7260    0.5140 O   0  0  0  0  0
   11.8884    6.5476    0.9003 N   0  0  0  0  0
   12.0296    7.8684    1.5729 C   0  0  0  0  0
   12.0679    7.7022    3.1036 C   0  0  0  0  0
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   12.9331    9.9119    4.1125 C   0  0  0  0  0
   12.4707   10.8866    4.9514 N   0  0  0  0  0
   11.2204   10.5559    5.4091 C   0  0  0  0  0
   10.4061   11.2277    6.3319 C   0  0  0  0  0
    9.1816   10.6435    6.6571 C   0  0  0  0  0
    8.7886    9.4427    6.0711 C   0  0  0  0  0
    9.6094    8.7947    5.1350 C   0  0  0  0  0
   10.8595    9.3552    4.7926 C   0  0  0  0  0
   13.3044    8.4950    0.9500 C   0  0  0  0  0
   14.1579    9.1507    1.5333 O   0  0  0  0  0
   13.4086    8.3609   -0.4119 N   0  0  0  0  0
    0.8431    2.7811   -0.5113 H   0  0  0  0  0
    0.0039    1.2510   -0.8772 H   0  0  0  0  0
    0.6221    2.2498   -2.2047 H   0  0  0  0  0
    2.9415    2.5947   -2.3807 H   0  0  0  0  0
    4.8127    0.9420   -0.8570 H   0  0  0  0  0
    4.2282    0.2867   -3.8238 H   0  0  0  0  0
    3.7646   -0.7345   -2.4813 H   0  0  0  0  0
    5.6665   -2.6842   -1.9058 H   0  0  0  0  0
    8.9902   -0.8263   -3.6257 H   0  0  0  0  0
    7.0204    0.7486   -3.9138 H   0  0  0  0  0
    6.5707    2.3455   -0.7261 H   0  0  0  0  0
    7.7368    3.5946   -2.9935 H   0  0  0  0  0
    6.2070    5.4858   -1.0967 H   0  0  0  0  0
    5.6729    5.1218   -2.7145 H   0  0  0  0  0
    7.3300    5.6566   -4.7207 H   0  0  0  0  0
    8.8073    7.4500   -5.5686 H   0  0  0  0  0
    9.7316    9.1505   -4.0156 H   0  0  0  0  0
    9.1174    9.0876   -1.6061 H   0  0  0  0  0
    7.6172    7.3428   -0.7578 H   0  0  0  0  0
    9.4933    5.3078   -2.0399 H   0  0  0  0  0
   10.7619    3.9541    0.3092 H   0  0  0  0  0
   12.9344    4.7579   -0.7697 H   0  0  0  0  0
   11.9994    5.3739   -2.1247 H   0  0  0  0  0
   11.1881    3.0221   -2.5907 H   0  0  0  0  0
   12.0939    2.4521   -1.1891 H   0  0  0  0  0
   13.3350    1.9307   -3.1485 H   0  0  0  0  0
   14.2302    3.2061   -2.2995 H   0  0  0  0  0
   14.8144    1.8558   -4.6339 H   0  0  0  0  0
   15.2243    2.5519   -6.0936 H   0  0  0  0  0
   13.0474    5.0500   -6.0476 H   0  0  0  0  0
   13.4373    3.7752   -7.0516 H   0  0  0  0  0
   12.7273    5.9858    0.8390 H   0  0  0  0  0
   11.1848    8.5072    1.2865 H   0  0  0  0  0
   12.9935    7.1874    3.3923 H   0  0  0  0  0
   11.2518    7.0265    3.3939 H   0  0  0  0  0
   13.9371    9.9853    3.7176 H   0  0  0  0  0
   12.9909   11.7029    5.2367 H   0  0  0  0  0
   10.7195   12.1590    6.7924 H   0  0  0  0  0
    8.5330   11.1311    7.3818 H   0  0  0  0  0
    7.8351    8.9990    6.3473 H   0  0  0  0  0
    9.2869    7.8557    4.6967 H   0  0  0  0  0
   12.6358    8.0207   -0.9675 H   0  0  0  0  0
   14.1686    8.8491   -0.8684 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 52  1  0  0  0
  1 53  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL152612

>  <PubChem CID>
44369234

>  <Formula>
C34H43N11O5

>  <Molecular Weight>
685.790000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-0.300

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N

>  <InChI Std. ID>
InChI=1S/C34H43N11O5/c1-20(46)42-29(16-23-18-38-19-41-23)33(50)45-28(14-21-8-3-2-4-9-21)32(49)43-26(12-7-13-39-34(36)37)31(48)44-27(30(35)47)15-22-17-40-25-11-6-5-10-24(22)25/h2-6,8-11,17-19,26-29,40H,7,12-16H2,1H3,(H2,35,47)(H,38,41)(H,42,46)(H,43,49)(H,44,48)(H,45,50)(H4,36,37,39)/t26-,27?,28-,29-/m0/s1

>  <InChI Key>
DFCJPPDAOZROBS-YFTKSLQMSA-N

