
 CHEMBL106872

 84 85  0  0  0  0  0  0  0  0999 V2000
   -0.8962    3.3018   -0.6363 C   0  0  0  0  0
    0.4013    2.5047   -0.8310 C   0  0  0  0  0
    0.1842    1.4820   -1.9468 C   0  0  0  0  0
    1.5591    3.4916   -1.1104 C   0  0  0  0  0
    2.9918    2.9185   -1.0384 C   0  0  0  0  0
    3.3981    2.0449   -2.2492 C   0  0  0  0  0
    2.8003    2.0580   -3.3218 O   0  0  0  0  0
    4.5442    1.3037   -2.0412 N   0  0  0  0  0
    5.0860    0.4395   -3.0570 C   0  0  0  0  0
    3.9922    4.0246   -0.9429 N   0  0  0  0  0
    4.0287    4.9872   -2.0418 C   0  0  0  0  0
    5.0552    3.9086   -0.0486 C   0  0  0  0  0
    5.2064    2.8861    0.6351 O   0  0  0  0  0
    6.0282    5.1119    0.1102 C   0  0  0  0  0
    5.6823    5.8704    1.4047 C   0  0  0  0  0
    6.5555    7.0869    1.6348 C   0  0  0  0  0
    7.7222    6.9872    2.4055 C   0  0  0  0  0
    8.5473    8.0972    2.5933 C   0  0  0  0  0
    8.2191    9.3202    2.0161 C   0  0  0  0  0
    7.0612    9.4331    1.2498 C   0  0  0  0  0
    6.2342    8.3224    1.0563 C   0  0  0  0  0
    7.3893    4.5793    0.1397 N   0  0  0  0  0
    8.1280    4.4208   -1.0078 C   0  0  0  0  0
    7.7520    4.8132   -2.1104 O   0  0  0  0  0
    9.5209    3.8339   -0.7891 C   0  0  0  0  0
   10.4889    4.9058   -0.6673 N   0  0  0  0  0
   10.8442    5.4102    0.5664 C   0  0  0  0  0
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   11.8391    6.5732    0.4908 C   0  0  0  0  0
   12.1675    7.0808    1.8031 N   0  0  0  0  0
   12.5560    8.3769    2.0327 C   0  0  0  0  0
   12.6647    9.2096    1.1368 O   0  0  0  0  0
   12.8829    8.6851    3.5143 C   0  0  0  0  0
   12.3182   10.0781    3.8653 C   0  0  0  0  0
   12.4963   10.5583    5.2912 C   0  0  0  0  0
   13.6587   10.2999    6.0311 C   0  0  0  0  0
   13.7932   10.7852    7.3344 C   0  0  0  0  0
   12.7808   11.5527    7.8952 C   0  0  0  0  0
   11.6321   11.8479    7.1722 C   0  0  0  0  0
   11.4940   11.3538    5.8726 C   0  0  0  0  0
   12.9585   12.0096    9.1670 O   0  0  0  0  0
   12.3623    7.6014    4.3932 N   0  0  0  0  0
   -0.8142    3.9735    0.2240 H   0  0  0  0  0
   -1.7457    2.6353   -0.4560 H   0  0  0  0  0
   -1.1238    3.9081   -1.5197 H   0  0  0  0  0
    0.6050    1.9625    0.1010 H   0  0  0  0  0
    0.1176    1.9694   -2.9251 H   0  0  0  0  0
   -0.7462    0.9246   -1.7938 H   0  0  0  0  0
    0.9919    0.7464   -1.9738 H   0  0  0  0  0
    1.4963    4.2893   -0.3570 H   0  0  0  0  0
    1.3835    3.9765   -2.0779 H   0  0  0  0  0
    3.0598    2.2929   -0.1393 H   0  0  0  0  0
    4.9970    1.3593   -1.1324 H   0  0  0  0  0
    4.8608    0.8220   -4.0569 H   0  0  0  0  0
    4.6422   -0.5528   -2.9402 H   0  0  0  0  0
    6.1681    0.3763   -2.9206 H   0  0  0  0  0
    3.7517    5.9693   -1.6513 H   0  0  0  0  0
    3.3376    4.7119   -2.8416 H   0  0  0  0  0
    5.0321    5.0234   -2.4731 H   0  0  0  0  0
    5.9577    5.8029   -0.7320 H   0  0  0  0  0
    5.7642    5.2027    2.2735 H   0  0  0  0  0
    4.6311    6.1884    1.3808 H   0  0  0  0  0
    8.0102    6.0394    2.8565 H   0  0  0  0  0
    9.4517    7.9990    3.1833 H   0  0  0  0  0
    8.8662   10.1817    2.1569 H   0  0  0  0  0
    6.8047   10.3877    0.7959 H   0  0  0  0  0
    5.3395    8.4324    0.4480 H   0  0  0  0  0
    7.7315    4.1767    1.0058 H   0  0  0  0  0
    9.7856    3.2305   -1.6626 H   0  0  0  0  0
    9.5355    3.1899    0.0954 H   0  0  0  0  0
   10.6595    5.4689   -1.4926 H   0  0  0  0  0
   11.4224    7.3750   -0.1278 H   0  0  0  0  0
   12.7687    6.2127    0.0371 H   0  0  0  0  0
   12.1372    6.4591    2.6109 H   0  0  0  0  0
   13.9763    8.6831    3.5918 H   0  0  0  0  0
   11.2448   10.0783    3.6272 H   0  0  0  0  0
   12.7721   10.8336    3.2098 H   0  0  0  0  0
   14.4783    9.7237    5.6092 H   0  0  0  0  0
   14.6917   10.5723    7.9074 H   0  0  0  0  0
   10.8413   12.4597    7.5948 H   0  0  0  0  0
   10.5954   11.6018    5.3107 H   0  0  0  0  0
   12.1849   12.5413    9.4159 H   0  0  0  0  0
   11.3447    7.6695    4.4242 H   0  0  0  0  0
   12.6565    7.8028    5.3515 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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  2  4  1  0  0  0
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  5 10  1  0  0  0
  5  6  1  0  0  0
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  6  8  1  0  0  0
  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL106872

>  <PubChem CID>
44337444

>  <Formula>
C30H42N6O6

>  <Molecular Weight>
582.702000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-methylamino]-N,4-dimethylpentanamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC(C(=O)NC)N(C)C(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)NC)N(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C30H42N6O6/c1-19(2)14-25(29(41)32-3)36(4)30(42)24(16-20-8-6-5-7-9-20)35-27(39)18-33-26(38)17-34-28(40)23(31)15-21-10-12-22(37)13-11-21/h5-13,19,23-25,37H,14-18,31H2,1-4H3,(H,32,41)(H,33,38)(H,34,40)(H,35,39)/t23-,24-,25-/m0/s1

>  <InChI Key>
CCYHHOCDPQOMRI-SDHOMARFSA-N

