
 CHEMBL422418

 61 62  0  0  0  0  0  0  0  0999 V2000
   -1.1027   -1.0686    0.3196 C   0  0  0  0  0
   -1.1403    0.3775    0.8124 C   0  0  0  0  0
   -0.0863    1.1211   -0.0231 C   0  0  0  0  0
    1.0466    0.0612   -0.0760 C   0  0  0  0  0
    0.2957   -1.2743   -0.2799 C   0  0  0  0  0
    0.1463   -1.6059   -1.6590 O   0  0  0  0  0
    2.1910    0.3399   -1.0188 C   0  0  0  0  0
    3.3224   -0.3847   -1.0667 C   0  0  0  0  0
    4.4503   -0.0922   -2.0127 C   0  0  0  0  0
    5.7294    0.3271   -1.2733 C   0  0  0  0  0
    6.6673    0.7941   -2.2546 O   0  0  0  0  0
    7.6113    1.6708   -1.7892 C   0  0  0  0  0
    8.0768    2.6442   -2.6789 C   0  0  0  0  0
    9.0402    3.5750   -2.2824 C   0  0  0  0  0
    9.5625    3.5422   -0.9853 C   0  0  0  0  0
    9.1289    2.5357   -0.1105 C   0  0  0  0  0
    8.1591    1.6073   -0.5077 C   0  0  0  0  0
   10.5508    4.4833   -0.6439 N   0  0  0  0  0
   10.4143    4.9812    0.4894 N   0  0  0  0  0
   10.3023    5.4377    1.5302 N   0  0  0  0  0
    7.5653    2.6855   -3.9485 O   0  0  0  0  0
    4.6852   -1.2850   -2.7599 O   0  0  0  0  0
   -0.6270    1.5674   -1.3971 C   0  0  0  0  0
   -1.7598    2.5510   -1.2812 C   0  0  0  0  0
   -1.5946    3.8819   -1.2333 C   0  0  0  0  0
   -2.7361    4.8526   -1.1311 C   0  0  0  0  0
   -2.8155    5.4577    0.2732 C   0  0  0  0  0
   -3.9615    6.4532    0.4148 C   0  0  0  0  0
   -5.3029    5.7888    0.2920 C   0  0  0  0  0
   -6.0035    5.7614   -0.7057 O   0  0  0  0  0
   -5.6827    5.1621    1.4201 O   0  0  0  0  0
   -0.7572    0.3972    2.1897 O   0  0  0  0  0
   -1.2783   -1.7720    1.1409 H   0  0  0  0  0
   -1.8770   -1.2296   -0.4395 H   0  0  0  0  0
   -2.1488    0.7955    0.7512 H   0  0  0  0  0
    0.2820    2.0033    0.5179 H   0  0  0  0  0
    1.4828    0.0338    0.9350 H   0  0  0  0  0
    0.8142   -2.1050    0.2114 H   0  0  0  0  0
    1.0430   -1.7507   -2.0143 H   0  0  0  0  0
    2.0971    1.1843   -1.6957 H   0  0  0  0  0
    3.4539   -1.2373   -0.4042 H   0  0  0  0  0
    4.1682    0.6841   -2.7343 H   0  0  0  0  0
    6.1704   -0.5348   -0.7582 H   0  0  0  0  0
    5.4908    1.1196   -0.5525 H   0  0  0  0  0
    9.3953    4.3348   -2.9720 H   0  0  0  0  0
    9.5508    2.4513    0.8885 H   0  0  0  0  0
    7.8650    0.8327    0.1934 H   0  0  0  0  0
    8.0499    3.3485   -4.4663 H   0  0  0  0  0
    5.4289   -1.0741   -3.3555 H   0  0  0  0  0
   -0.9761    0.7153   -1.9900 H   0  0  0  0  0
    0.1709    2.0358   -1.9835 H   0  0  0  0  0
   -2.7637    2.1306   -1.2492 H   0  0  0  0  0
   -0.5930    4.3063   -1.2707 H   0  0  0  0  0
   -3.6778    4.3515   -1.3835 H   0  0  0  0  0
   -2.5918    5.6442   -1.8758 H   0  0  0  0  0
   -1.8741    5.9733    0.5019 H   0  0  0  0  0
   -2.9269    4.6563    1.0151 H   0  0  0  0  0
   -3.8942    7.2429   -0.3416 H   0  0  0  0  0
   -3.9141    6.9532    1.3894 H   0  0  0  0  0
   -6.5516    4.7683    1.1932 H   0  0  0  0  0
   -0.8648    1.3134    2.5012 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 19 20  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
M  RAD  1  20   2
M  CHG  2  19   1  20  -1
M  END

>  <Chemical Name>
CHEMBL422418

>  <PubChem CID>
44322517

>  <Formula>
C22H29N3O7

>  <Molecular Weight>
447.488000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-azido-2-hydroxyphenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(C(C(C1O)C=CC(COC2=C(C=C(C=C2)N=[N+]=[N-])O)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=C(C=C(C=C2)N=[N+]=[N-])O)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H29N3O7/c23-25-24-14-7-10-21(20(29)11-14)32-13-15(26)8-9-17-16(18(27)12-19(17)28)5-3-1-2-4-6-22(30)31/h1,3,7-11,15-19,26-29H,2,4-6,12-13H2,(H,30,31)/b3-1-,9-8+/t15-,16-,17-,18+,19-/m1/s1

>  <InChI Key>
PYOUKOGVTYCAQX-JMNDOXIRSA-N

