
 CHEMBL1092286

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.8957    2.1638    3.7222 C   0  0  0  0  0
    7.4442    1.8028    2.4938 C   0  0  0  0  0
    6.6104    1.4287    1.4375 C   0  0  0  0  0
    5.2201    1.4046    1.6065 C   0  0  0  0  0
    4.6781    1.7766    2.8406 C   0  0  0  0  0
    5.5125    2.1524    3.8965 C   0  0  0  0  0
    4.1293    0.9894    0.2583 S   0  0  0  0  0
    4.6356   -0.6747   -0.1255 C   0  0  0  0  0
    5.5259   -0.9172   -1.1698 C   0  0  0  0  0
    5.8762   -2.2277   -1.5047 C   0  0  0  0  0
    5.3513   -3.3402   -0.8258 C   0  0  0  0  0
    4.4599   -3.0689    0.2310 C   0  0  0  0  0
    4.1021   -1.7574    0.5738 C   0  0  0  0  0
    5.6975   -4.7346   -1.1892 C   0  0  0  0  0
    6.9992   -5.1085   -1.5559 C   0  0  0  0  0
    7.3220   -6.4397   -1.8587 C   0  0  0  0  0
    6.3534   -7.4519   -1.8070 C   0  0  0  0  0
    5.0521   -7.0877   -1.4524 C   0  0  0  0  0
    4.7313   -5.7544   -1.1600 C   0  0  0  0  0
    6.7843   -8.8861   -2.0500 C   0  0  0  0  0
    5.6733   -9.8824   -2.4244 C   0  0  0  0  0
    6.1116  -11.3644   -2.5978 C   0  0  0  0  0
    4.8681  -12.2135   -2.9973 C   0  0  0  0  0
    3.9015  -12.1972   -1.9438 O   0  0  0  0  0
    7.2126  -11.5294   -3.6726 C   0  0  0  0  0
    7.5683  -12.9037   -3.7878 O   0  0  0  0  0
    8.7222  -13.3056   -4.8163 P   0  0  0  0  0
    8.9695  -14.7624   -4.9911 O   0  0  0  0  0
    8.3824  -12.5622   -6.1844 O   0  0  0  0  0
   10.0219  -12.5346   -4.3047 O   0  0  0  0  0
    6.5782  -11.8975   -1.2852 N   0  0  0  0  0
    6.7303   -2.3941   -2.5270 F   0  0  0  0  0
    7.5451    2.4621    4.5415 H   0  0  0  0  0
    8.5222    1.8199    2.3527 H   0  0  0  0  0
    7.0569    1.1694    0.4818 H   0  0  0  0  0
    3.6008    1.7852    2.9892 H   0  0  0  0  0
    5.0830    2.4439    4.8513 H   0  0  0  0  0
    5.9522   -0.1000   -1.7437 H   0  0  0  0  0
    4.0304   -3.8844    0.8107 H   0  0  0  0  0
    3.3967   -1.5960    1.3864 H   0  0  0  0  0
    7.7941   -4.3660   -1.5961 H   0  0  0  0  0
    8.3503   -6.6787   -2.1232 H   0  0  0  0  0
    4.2563   -7.8240   -1.3817 H   0  0  0  0  0
    3.6982   -5.5265   -0.9039 H   0  0  0  0  0
    7.2922   -9.2226   -1.1389 H   0  0  0  0  0
    7.5275   -8.8761   -2.8560 H   0  0  0  0  0
    5.1984   -9.5400   -3.3542 H   0  0  0  0  0
    4.8930   -9.8494   -1.6542 H   0  0  0  0  0
    5.1303  -13.2619   -3.1766 H   0  0  0  0  0
    4.3934  -11.8238   -3.9037 H   0  0  0  0  0
    4.4398  -12.2237   -1.1252 H   0  0  0  0  0
    8.1106  -10.9651   -3.4032 H   0  0  0  0  0
    6.8492  -11.1677   -4.6405 H   0  0  0  0  0
    8.8150  -13.0078   -6.9356 H   0  0  0  0  0
   10.5807  -13.1311   -3.7723 H   0  0  0  0  0
    7.4311  -11.4140   -1.0036 H   0  0  0  0  0
    6.8720  -12.8678   -1.4376 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 31  1  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1092286

>  <PubChem CID>
46206105

>  <Formula>
C23H25FNO5PS

>  <Molecular Weight>
477.487000

>  <IUPAC Name>
[2-amino-4-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)SC2=CC(=C(C=C2)C3=CC=C(C=C3)CCC(CO)(COP(=O)(O)O)N)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)SC2=CC(=C(C=C2)C3=CC=C(C=C3)CCC(CO)(COP(=O)(O)O)N)F

>  <InChI Std. ID>
InChI=1S/C23H25FNO5PS/c24-22-14-20(32-19-4-2-1-3-5-19)10-11-21(22)18-8-6-17(7-9-18)12-13-23(25,15-26)16-30-31(27,28)29/h1-11,14,26H,12-13,15-16,25H2,(H2,27,28,29)

>  <InChI Key>
ARGUPDFFGZRWBD-UHFFFAOYSA-N

