
 CGP 71872

 69 70  0  0  0  0  0  0  0  0999 V2000
    8.8350    2.6043    2.8242 C   0  0  0  0  0
    8.1353    1.3813    2.2115 C   0  0  0  0  0
    7.7448    0.3088    3.2177 C   0  0  0  0  0
    7.2721    0.6117    4.5044 C   0  0  0  0  0
    6.9329   -0.4030    5.4034 C   0  0  0  0  0
    7.0587   -1.7407    5.0312 C   0  0  0  0  0
    7.5186   -2.0671    3.7519 C   0  0  0  0  0
    7.8532   -1.0457    2.8518 C   0  0  0  0  0
    7.6805   -3.4736    3.3126 C   0  0  0  0  0
    8.2176   -3.8452    2.2856 O   0  0  0  0  0
    7.1414   -4.3543    4.1748 O   0  0  0  0  0
    7.0411    1.7422    1.2880 N   0  0  0  0  0
    5.8890    2.3950    1.9295 C   0  0  0  0  0
    4.8757    2.8890    0.8715 C   0  0  0  0  0
    3.7943    3.7331    1.5324 C   0  0  0  0  0
    2.4478    4.2080    0.4668 P   0  0  0  0  0
    2.7763    5.1305   -0.6653 O   0  0  0  0  0
    1.5153    2.7643   -0.0341 C   0  0  0  0  0
    0.9231    1.9433    1.1053 C   0  0  0  0  0
    0.1369    0.7351    0.5918 C   0  0  0  0  0
   -0.4676   -0.0560    1.7532 C   0  0  0  0  0
   -1.3429   -1.2093    1.2615 C   0  0  0  0  0
   -1.8959   -1.9884    2.3550 N   0  0  0  0  0
   -2.8738   -1.4751    3.1791 C   0  0  0  0  0
   -3.3477   -0.3478    3.0678 O   0  0  0  0  0
   -3.3152   -2.3185    4.3161 C   0  0  0  0  0
   -3.3849   -3.7109    4.2085 C   0  0  0  0  0
   -3.8059   -4.4735    5.3092 C   0  0  0  0  0
   -4.1626   -3.8668    6.5312 C   0  0  0  0  0
   -4.0819   -2.4682    6.6165 C   0  0  0  0  0
   -3.6906   -1.7057    5.5180 C   0  0  0  0  0
   -3.6883   -0.3470    5.6925 O   0  0  0  0  0
   -4.5243   -4.6411    7.6518 N   0  0  0  0  0
   -5.5810   -4.2797    8.2055 N   0  0  0  0  0
   -6.5404   -3.9494    8.7278 N   0  0  0  0  0
   -3.8918   -6.5587    5.0534 I   0  0  0  0  0
    1.4431    4.9719    1.4770 O   0  0  0  0  0
    5.5690    3.6941   -0.0821 O   0  0  0  0  0
    9.1750    3.2886    2.0386 H   0  0  0  0  0
    9.7178    2.2943    3.3952 H   0  0  0  0  0
    8.1922    3.1730    3.5025 H   0  0  0  0  0
    8.9044    0.9241    1.5726 H   0  0  0  0  0
    7.1564    1.6444    4.8248 H   0  0  0  0  0
    6.5725   -0.1487    6.3974 H   0  0  0  0  0
    6.7998   -2.5190    5.7447 H   0  0  0  0  0
    8.2062   -1.3071    1.8546 H   0  0  0  0  0
    7.3096   -5.2235    3.7542 H   0  0  0  0  0
    7.4268    2.4120    0.6196 H   0  0  0  0  0
    6.2291    3.2625    2.5048 H   0  0  0  0  0
    5.3781    1.7046    2.6086 H   0  0  0  0  0
    4.4265    2.0412    0.3423 H   0  0  0  0  0
    4.2358    4.6570    1.9247 H   0  0  0  0  0
    3.3779    3.1887    2.3872 H   0  0  0  0  0
    2.1631    2.1313   -0.6502 H   0  0  0  0  0
    0.7023    3.1087   -0.6844 H   0  0  0  0  0
    0.2633    2.5825    1.7038 H   0  0  0  0  0
    1.7241    1.6061    1.7715 H   0  0  0  0  0
    0.7973    0.0838    0.0069 H   0  0  0  0  0
   -0.6618    1.0748   -0.0789 H   0  0  0  0  0
   -1.0612    0.6221    2.3777 H   0  0  0  0  0
    0.3329   -0.4464    2.3934 H   0  0  0  0  0
   -0.7584   -1.8971    0.6411 H   0  0  0  0  0
   -2.1752   -0.8272    0.6601 H   0  0  0  0  0
   -1.4178   -2.8412    2.6145 H   0  0  0  0  0
   -3.1400   -4.1983    3.2684 H   0  0  0  0  0
   -4.3253   -1.9554    7.5451 H   0  0  0  0  0
   -3.6042    0.0742    4.8066 H   0  0  0  0  0
    0.9821    5.7123    1.0312 H   0  0  0  0  0
    5.9583    3.0855   -0.7349 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>
CGP 71872

>  <PubChem CID>
6324595

>  <Formula>
C24H31IN5O7P

>  <Molecular Weight>
659.418000

>  <IUPAC Name>
3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-5-iodobenzoyl)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-])I)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

>  <InChI Key>
IHFUJPDKHJTHGQ-QAPCUYQASA-N

