
 CHEMBL76816

 61 62  0  0  0  0  0  0  0  0999 V2000
    3.5303   -1.5292    1.9341 C   0  0  0  0  0
    3.8556   -2.6215    0.9501 C   0  0  0  0  0
    5.2077   -2.7729    0.5946 C   0  0  0  0  0
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    0.9646   -2.6354   -2.2362 O   0  0  0  0  0
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    0.1402    0.1171   -3.9306 C   0  0  0  0  0
   -0.6402   -1.0783   -3.8829 O   0  0  0  0  0
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    2.4449    1.7941   -4.4724 O   0  0  0  0  0
    3.2949    2.9402   -4.5516 C   0  0  0  0  0
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    1.2464    4.5000   -4.4594 C   0  0  0  0  0
    1.1812    4.9023   -5.9100 C   0  0  0  0  0
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    0.9749    4.3036   -8.2517 C   0  0  0  0  0
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    1.2373    6.6180   -7.6246 C   0  0  0  0  0
    1.2923    6.2487   -6.2801 C   0  0  0  0  0
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    2.3635   -5.5342   -1.0856 C   0  0  0  0  0
    6.9256   -3.8620   -0.5923 O   0  0  0  0  0
    2.7355   -1.8333    2.6208 H   0  0  0  0  0
    3.2403   -0.6162    1.4070 H   0  0  0  0  0
    4.4004   -1.2911    2.5568 H   0  0  0  0  0
    5.9664   -2.1122    1.0078 H   0  0  0  0  0
    4.9894   -5.4421   -1.4807 H   0  0  0  0  0
    1.2294   -3.3279    1.7226 H   0  0  0  0  0
    0.7983   -4.0794    0.2206 H   0  0  0  0  0
    1.2454   -1.0908    0.6440 H   0  0  0  0  0
    0.9655    0.2876   -1.0694 H   0  0  0  0  0
    2.0667   -0.7697   -3.6151 H   0  0  0  0  0
    0.3449    0.3317   -4.9846 H   0  0  0  0  0
   -0.4841    0.9254   -3.5362 H   0  0  0  0  0
   -0.0425   -1.8202   -3.6482 H   0  0  0  0  0
    3.2024    1.1884   -2.6426 H   0  0  0  0  0
    1.6726    2.0821   -2.5770 H   0  0  0  0  0
    3.5265    3.0938   -5.6106 H   0  0  0  0  0
    4.2484    2.7241   -4.0549 H   0  0  0  0  0
    3.3280    5.0615   -4.1806 H   0  0  0  0  0
    2.6313    4.1153   -2.8775 H   0  0  0  0  0
    0.8260    5.3127   -3.8524 H   0  0  0  0  0
    0.5874    3.6412   -4.2829 H   0  0  0  0  0
    0.9411    2.8798   -6.6451 H   0  0  0  0  0
    0.8563    3.5424   -9.0204 H   0  0  0  0  0
    1.0401    5.9331   -9.6568 H   0  0  0  0  0
    1.3159    7.6650   -7.9033 H   0  0  0  0  0
    1.4165    7.0193   -5.5230 H   0  0  0  0  0
   -1.0975   -2.6556   -0.1323 H   0  0  0  0  0
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    1.6567   -5.9123   -0.3410 H   0  0  0  0  0
    2.9058   -6.4130   -1.4527 H   0  0  0  0  0
    1.8229   -5.0964   -1.9283 H   0  0  0  0  0
    7.0429   -4.5963   -1.2172 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 27  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 28 60  1  0  0  0
 29 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL76816

>  <PubChem CID>
44314456

>  <Formula>
C23H32N2O4

>  <Molecular Weight>
400.519000

>  <IUPAC Name>
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-hydroxy-3-(3-phenylpropoxy)propan-2-yl]propanamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)NC(CO)COCCCC2=CC=CC=C2)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1CC(C(=O)N[C@H](CO)COCCCC2=CC=CC=C2)N)C)O

>  <InChI Std. ID>
InChI=1S/C23H32N2O4/c1-16-11-20(27)12-17(2)21(16)13-22(24)23(28)25-19(14-26)15-29-10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,19,22,26-27H,6,9-10,13-15,24H2,1-2H3,(H,25,28)/t19-,22?/m1/s1

>  <InChI Key>
DLPBBVPHWIOXTJ-LCQOSCCDSA-N

