
 CHEMBL515603

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.4320    0.2697    2.1951 C   0  0  0  0  0
    1.5362    0.2843    0.9529 C   0  0  0  0  0
    1.5620    1.6424    0.2244 C   0  0  0  0  0
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    4.5855    3.8988   -0.5155 O   0  0  0  0  0
    1.9606   -0.8644   -0.0141 C   0  0  0  0  0
    1.2082   -1.8210   -0.2000 O   0  0  0  0  0
    3.2037   -0.6983   -0.6031 N   0  0  0  0  0
    3.8454   -1.5899   -1.4910 C   0  0  0  0  0
    3.4101   -2.8963   -1.7229 C   0  0  0  0  0
    4.0702   -3.7181   -2.6419 C   0  0  0  0  0
    5.1479   -3.2225   -3.3734 C   0  0  0  0  0
    5.6310   -1.9426   -3.1049 C   0  0  0  0  0
    4.9848   -1.1304   -2.1644 C   0  0  0  0  0
    5.8150   -3.9628   -4.3214 O   0  0  0  0  0
    5.0886   -4.6636   -5.2615 C   0  0  0  0  0
    3.8068   -4.3259   -5.6909 C   0  0  0  0  0
    3.1533   -5.1110   -6.6495 C   0  0  0  0  0
    3.7762   -6.2187   -7.2536 C   0  0  0  0  0
    5.0883   -6.5105   -6.8368 C   0  0  0  0  0
    5.7338   -5.7488   -5.8513 C   0  0  0  0  0
    3.0806   -7.0266   -8.2898 C   0  0  0  0  0
    2.1315   -6.4488   -9.1563 C   0  0  0  0  0
    1.4626   -7.2033  -10.1263 C   0  0  0  0  0
    1.7384   -8.5579  -10.2669 C   0  0  0  0  0
    2.6765   -9.1572   -9.4332 C   0  0  0  0  0
    3.3328   -8.4016   -8.4534 C   0  0  0  0  0
    0.1349    0.0183    1.3982 N   0  0  0  0  0
    2.3825   -0.7003    2.7053 H   0  0  0  0  0
    2.1301    1.0418    2.9118 H   0  0  0  0  0
    3.4844    0.4395    1.9447 H   0  0  0  0  0
    1.0366    2.3921    0.8285 H   0  0  0  0  0
    1.0546    1.5730   -0.7450 H   0  0  0  0  0
    2.2776    5.4554    0.1784 H   0  0  0  0  0
    5.0107    3.7634   -1.3814 H   0  0  0  0  0
    3.6487    0.2037   -0.4604 H   0  0  0  0  0
    2.5593   -3.3183   -1.1973 H   0  0  0  0  0
    3.7175   -4.7350   -2.7923 H   0  0  0  0  0
    6.5014   -1.5704   -3.6389 H   0  0  0  0  0
    5.3721   -0.1308   -1.9883 H   0  0  0  0  0
    3.2871   -3.4601   -5.2907 H   0  0  0  0  0
    2.1336   -4.8377   -6.9118 H   0  0  0  0  0
    5.6404   -7.3337   -7.2847 H   0  0  0  0  0
    6.7466   -6.0057   -5.5510 H   0  0  0  0  0
    1.9024   -5.3871   -9.0973 H   0  0  0  0  0
    0.7301   -6.7263  -10.7724 H   0  0  0  0  0
    1.2242   -9.1444  -11.0234 H   0  0  0  0  0
    2.8975  -10.2164   -9.5385 H   0  0  0  0  0
    4.0405   -8.9152   -7.8070 H   0  0  0  0  0
    0.1212   -0.9225    1.8057 H   0  0  0  0  0
   -0.4413   -0.0985    0.5590 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 31  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  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 37  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL515603

>  <PubChem CID>
11690779

>  <Formula>
C22H23N2O6P

>  <Molecular Weight>
442.408000

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

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(COP(=O)(O)O)(C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)C3=CC=CC=C3)N

>  <Isomeric SMILES>
C[C@](COP(=O)(O)O)(C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)C3=CC=CC=C3)N

>  <InChI Std. ID>
InChI=1S/C22H23N2O6P/c1-22(23,15-29-31(26,27)28)21(25)24-18-9-13-20(14-10-18)30-19-11-7-17(8-12-19)16-5-3-2-4-6-16/h2-14H,15,23H2,1H3,(H,24,25)(H2,26,27,28)/t22-/m0/s1

>  <InChI Key>
BPFTXGAARBAJDP-QFIPXVFZSA-N

