
 CHEMBL514302

 56 57  0  0  0  0  0  0  0  0999 V2000
    7.5973   -0.6019   -0.4698 C   0  0  0  0  0
    7.5648   -0.1348   -1.9286 C   0  0  0  0  0
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    7.3237   -2.0217   -3.4219 O   0  0  0  0  0
    5.3806   -0.9883   -2.6693 N   0  0  0  0  0
    4.4050   -1.7077   -3.3868 C   0  0  0  0  0
    4.7191   -2.5128   -4.4808 C   0  0  0  0  0
    3.7273   -3.2154   -5.1664 C   0  0  0  0  0
    2.3953   -3.1273   -4.7670 C   0  0  0  0  0
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    3.0669   -1.5960   -2.9996 C   0  0  0  0  0
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    0.3923   -5.0142   -7.2138 C   0  0  0  0  0
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   -0.5162   -6.2405   -9.2479 C   0  0  0  0  0
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    0.6849   -6.2534  -11.5246 C   0  0  0  0  0
    6.8998    1.2014   -1.9602 N   0  0  0  0  0
    6.5892   -0.6694   -0.0437 H   0  0  0  0  0
    8.1812    0.0777    0.1613 H   0  0  0  0  0
    8.0442   -1.5996   -0.3899 H   0  0  0  0  0
    8.9317    0.1836   -3.5963 H   0  0  0  0  0
    9.4618   -1.0623   -2.4528 H   0  0  0  0  0
   12.8412   -0.4426   -2.6949 H   0  0  0  0  0
   11.2547    2.4996   -3.9467 H   0  0  0  0  0
    5.0749   -0.2793   -2.0090 H   0  0  0  0  0
    5.7351   -2.6113   -4.8490 H   0  0  0  0  0
    4.0480   -3.8302   -5.9983 H   0  0  0  0  0
    1.0373   -2.2462   -3.3498 H   0  0  0  0  0
    2.7806   -0.9742   -2.1559 H   0  0  0  0  0
    2.4514   -4.9746   -6.6822 H   0  0  0  0  0
    1.8385   -3.4143   -7.3264 H   0  0  0  0  0
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    1.5677   -5.9374   -8.7684 H   0  0  0  0  0
    0.7238   -4.4673   -9.2646 H   0  0  0  0  0
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   -2.1235   -8.4665  -13.0120 H   0  0  0  0  0
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    1.4928   -5.6331  -11.1468 H   0  0  0  0  0
    7.5190    1.8502   -1.4646 H   0  0  0  0  0
    6.9022    1.5356   -2.9264 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 29  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5  8  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
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 18 19  1  0  0  0
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 20 21  1  0  0  0
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 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL514302

>  <PubChem CID>
44565596

>  <Formula>
C20H27N2O6P

>  <Molecular Weight>
422.418000

>  <IUPAC Name>
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylbutoxy)anilino]propyl] dihydrogen phosphate

>  <XlogP>
-1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(COP(=O)(O)O)(C(=O)NC1=CC=C(C=C1)OCCCCC2=CC=CC=C2)N

>  <Isomeric SMILES>
C[C@](COP(=O)(O)O)(C(=O)NC1=CC=C(C=C1)OCCCCC2=CC=CC=C2)N

>  <InChI Std. ID>
InChI=1S/C20H27N2O6P/c1-20(21,15-28-29(24,25)26)19(23)22-17-10-12-18(13-11-17)27-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14-15,21H2,1H3,(H,22,23)(H2,24,25,26)/t20-/m0/s1

>  <InChI Key>
BWCQGMDWAWERIV-FQEVSTJZSA-N

