
 FTY720P

 63 63  0  0  0  0  0  0  0  0999 V2000
    4.0719   -1.8499   -4.4976 C   0  0  0  0  0
    4.6802   -1.3589   -3.1937 C   0  0  0  0  0
    5.2911    0.0332   -3.3499 C   0  0  0  0  0
    5.9092    0.5187   -2.0378 C   0  0  0  0  0
    6.5095    1.9167   -2.1904 C   0  0  0  0  0
    7.1378    2.3989   -0.8820 C   0  0  0  0  0
    7.7246    3.8025   -1.0359 C   0  0  0  0  0
    8.3631    4.2864    0.2674 C   0  0  0  0  0
    8.9134    5.6831    0.1244 C   0  0  0  0  0
    8.1023    6.7935    0.3866 C   0  0  0  0  0
    8.6010    8.0886    0.2328 C   0  0  0  0  0
    9.9211    8.2965   -0.1852 C   0  0  0  0  0
   10.7285    7.1868   -0.4611 C   0  0  0  0  0
   10.2289    5.8908   -0.3069 C   0  0  0  0  0
   10.4531    9.6972   -0.3523 C   0  0  0  0  0
   10.1580   10.2648   -1.7458 C   0  0  0  0  0
   10.6343   11.7196   -1.8472 C   0  0  0  0  0
   10.5769   12.3503   -3.2591 C   0  0  0  0  0
   11.5115   11.5972   -4.2510 C   0  0  0  0  0
   11.6944   12.3279   -5.4693 O   0  0  0  0  0
    9.1266   12.3868   -3.8144 C   0  0  0  0  0
    9.1097   13.0145   -5.0951 O   0  0  0  0  0
    7.6744   13.3393   -5.7216 P   0  0  0  0  0
    6.7039   12.2153   -5.8058 O   0  0  0  0  0
    7.1632   14.6132   -4.9144 O   0  0  0  0  0
    8.0496   13.9769   -7.1335 O   0  0  0  0  0
   11.0886   13.7396   -3.1165 N   0  0  0  0  0
    3.6374   -2.8453   -4.3617 H   0  0  0  0  0
    4.8304   -1.9147   -5.2842 H   0  0  0  0  0
    3.2790   -1.1767   -4.8388 H   0  0  0  0  0
    5.4485   -2.0686   -2.8656 H   0  0  0  0  0
    3.9041   -1.3399   -2.4195 H   0  0  0  0  0
    4.5177    0.7393   -3.6759 H   0  0  0  0  0
    6.0597    0.0121   -4.1321 H   0  0  0  0  0
    6.6885   -0.1833   -1.7171 H   0  0  0  0  0
    5.1429    0.5321   -1.2530 H   0  0  0  0  0
    5.7276    2.6194   -2.5036 H   0  0  0  0  0
    7.2700    1.9063   -2.9806 H   0  0  0  0  0
    7.9263    1.7016   -0.5735 H   0  0  0  0  0
    6.3799    2.4025   -0.0891 H   0  0  0  0  0
    6.9327    4.4972   -1.3438 H   0  0  0  0  0
    8.4731    3.8020   -1.8385 H   0  0  0  0  0
    9.1674    3.6050    0.5721 H   0  0  0  0  0
    7.6267    4.2670    1.0809 H   0  0  0  0  0
    7.0732    6.6563    0.7111 H   0  0  0  0  0
    7.9529    8.9348    0.4454 H   0  0  0  0  0
   11.7547    7.3220   -0.7954 H   0  0  0  0  0
   10.8737    5.0431   -0.5275 H   0  0  0  0  0
   11.5359    9.6988   -0.1693 H   0  0  0  0  0
   10.0174   10.3422    0.4217 H   0  0  0  0  0
    9.0815   10.2132   -1.9458 H   0  0  0  0  0
   10.6541    9.6416   -2.4974 H   0  0  0  0  0
   11.6690   11.7716   -1.4796 H   0  0  0  0  0
   10.0347   12.3253   -1.1529 H   0  0  0  0  0
   11.0981   10.6195   -4.5176 H   0  0  0  0  0
   12.5039   11.4396   -3.8156 H   0  0  0  0  0
   10.8246   12.7112   -5.6951 H   0  0  0  0  0
    8.4663   12.9359   -3.1325 H   0  0  0  0  0
    8.7303   11.3733   -3.9332 H   0  0  0  0  0
    6.3071   14.9253   -5.2586 H   0  0  0  0  0
    8.2452   13.2909   -7.7982 H   0  0  0  0  0
   10.3228   14.3778   -2.9011 H   0  0  0  0  0
   11.4471   14.0409   -4.0278 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  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
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 27  1  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 60  1  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 27 63  1  0  0  0
M  END

>  <Chemical Name>
FTY720P

>  <PubChem CID>
45268446

>  <Formula>
C20H36NO5P

>  <Molecular Weight>
401.484000

>  <IUPAC Name>
[2-amino-2-(hydroxymethyl)-5-(4-octylphenyl)pentyl] dihydrogen phosphate

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCC1=CC=C(C=C1)CCCC(CO)(COP(=O)(O)O)N

>  <Isomeric SMILES>
CCCCCCCCC1=CC=C(C=C1)CCCC(CO)(COP(=O)(O)O)N

>  <InChI Std. ID>
InChI=1S/C20H36NO5P/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)10-8-15-20(21,16-22)17-26-27(23,24)25/h11-14,22H,2-10,15-17,21H2,1H3,(H2,23,24,25)

>  <InChI Key>
DQKSVFVIWBOSPM-UHFFFAOYSA-N

