
 [125I]CGP71872

 69 70  0  0  0  0  0  0  0  0999 V2000
    7.1540    5.0072    5.2744 C   0  0  0  0  0
    6.4490    3.7882    4.6699 C   0  0  0  0  0
    6.1520    2.7564    5.7543 C   0  0  0  0  0
    5.3182    3.0562    6.8437 C   0  0  0  0  0
    5.0829    2.1143    7.8484 C   0  0  0  0  0
    5.6694    0.8508    7.7761 C   0  0  0  0  0
    6.4892    0.5232    6.6915 C   0  0  0  0  0
    6.7256    1.4740    5.6856 C   0  0  0  0  0
    7.1289   -0.8085    6.5661 C   0  0  0  0  0
    7.8363   -1.1729    5.6433 O   0  0  0  0  0
    6.8539   -1.6254    7.6001 O   0  0  0  0  0
    5.2033    4.1684    3.9753 N   0  0  0  0  0
    5.4581    4.8415    2.6899 C   0  0  0  0  0
    4.1534    5.1183    1.9017 C   0  0  0  0  0
    3.4439    3.8376    1.4843 C   0  0  0  0  0
    2.0282    4.1521    0.4375 P   0  0  0  0  0
    2.3463    4.9010   -0.8172 O   0  0  0  0  0
    1.2239    2.5707    0.2230 C   0  0  0  0  0
   -0.0727    2.6198   -0.5741 C   0  0  0  0  0
   -0.7768    1.2613   -0.6690 C   0  0  0  0  0
   -1.1682    0.6253    0.6698 C   0  0  0  0  0
   -2.1198    1.4875    1.4975 C   0  0  0  0  0
   -2.3345    0.9203    2.8152 N   0  0  0  0  0
   -3.3047   -0.0263    3.0571 C   0  0  0  0  0
   -4.0556   -0.4666    2.1899 O   0  0  0  0  0
   -3.4028   -0.5699    4.4416 C   0  0  0  0  0
   -2.8805    0.1175    5.5449 C   0  0  0  0  0
   -2.9726   -0.4387    6.8309 C   0  0  0  0  0
   -3.5946   -1.6814    7.0510 C   0  0  0  0  0
   -4.1486   -2.3384    5.9409 C   0  0  0  0  0
   -4.0536   -1.7913    4.6599 C   0  0  0  0  0
   -4.6366   -2.5199    3.6558 O   0  0  0  0  0
   -3.7285   -2.2021    8.3548 N   0  0  0  0  0
   -3.4715   -3.4169    8.4570 N   0  0  0  0  0
   -3.2474   -4.5301    8.5586 N   0  0  0  0  0
   -2.1396    0.6706    8.4135 I   0  0  0  0  0
    1.0332    4.9609    1.4183 O   0  0  0  0  0
    3.2397    5.9040    2.6842 O   0  0  0  0  0
    7.5194    5.6844    4.4962 H   0  0  0  0  0
    8.0200    4.7003    5.8721 H   0  0  0  0  0
    6.4882    5.5812    5.9294 H   0  0  0  0  0
    7.1319    3.3220    3.9475 H   0  0  0  0  0
    4.8481    4.0355    6.9167 H   0  0  0  0  0
    4.4443    2.3680    8.6912 H   0  0  0  0  0
    5.4811    0.1309    8.5692 H   0  0  0  0  0
    7.3719    1.2095    4.8494 H   0  0  0  0  0
    7.3365   -2.4500    7.3887 H   0  0  0  0  0
    4.6836    3.3066    3.8043 H   0  0  0  0  0
    6.1332    4.2451    2.0651 H   0  0  0  0  0
    5.9350    5.8075    2.8875 H   0  0  0  0  0
    4.3986    5.7114    1.0139 H   0  0  0  0  0
    3.0777    3.2919    2.3601 H   0  0  0  0  0
    4.1348    3.1827    0.9432 H   0  0  0  0  0
    1.0409    2.1728    1.2257 H   0  0  0  0  0
    1.9272    1.8891   -0.2680 H   0  0  0  0  0
    0.1514    2.9721   -1.5883 H   0  0  0  0  0
   -0.7455    3.3693   -0.1443 H   0  0  0  0  0
   -0.1230    0.5616   -1.2050 H   0  0  0  0  0
   -1.6771    1.3768   -1.2845 H   0  0  0  0  0
   -0.2690    0.3940    1.2533 H   0  0  0  0  0
   -1.6423   -0.3441    0.4702 H   0  0  0  0  0
   -3.0815    1.5946    0.9844 H   0  0  0  0  0
   -1.7073    2.4855    1.6681 H   0  0  0  0  0
   -1.6270    1.1111    3.5091 H   0  0  0  0  0
   -2.4288    1.0971    5.4226 H   0  0  0  0  0
   -4.6778   -3.2808    6.0617 H   0  0  0  0  0
   -4.6270   -1.9744    2.8358 H   0  0  0  0  0
    1.4882    5.7296    1.8409 H   0  0  0  0  0
    3.7310    6.1927    3.4812 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 46  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 38  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 37  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 20 21  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 21 61  1  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 22 63  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 65  1  0  0  0
 28 29  2  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 30 66  1  0  0  0
 31 32  1  0  0  0
 32 67  1  0  0  0
 33 34  2  0  0  0
 34 35  2  0  0  0
 37 68  1  0  0  0
 38 69  1  0  0  0
M  RAD  1  35   2
M  CHG  2  34   1  35  -1
M  END

>  <Chemical Name>
[125I]CGP71872

>  <PubChem CID>
53323295

>  <Formula>
C24H31IN5O7P

>  <Molecular Weight>
657.418000

>  <IUPAC Name>
3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-5-iodanylbenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C1=CC=CC(=C1)C(=O)O)NCC(CP(=O)(CCCCCNC(=O)C2=CC(=C(C=C2O)N=[N+]=[N-])I)O)O

>  <Isomeric SMILES>
C[C@H](C1=CC=CC(=C1)C(=O)O)NC[C@@H](CP(=O)(CCCCCNC(=O)C2=CC(=C(C=C2O)N=[N+]=[N-])[125I])O)O

>  <InChI Std. ID>
InChI=1S/C24H31IN5O7P/c1-15(16-6-5-7-17(10-16)24(34)35)28-13-18(31)14-38(36,37)9-4-2-3-8-27-23(33)19-11-20(25)21(29-30-26)12-22(19)32/h5-7,10-12,15,18,28,31-32H,2-4,8-9,13-14H2,1H3,(H,27,33)(H,34,35)(H,36,37)/t15-,18+/m1/s1/i25-2

>  <InChI Key>
IHFUJPDKHJTHGQ-DQPKGEOYSA-N

