
 CHEMBL90450

 62 63  0  0  0  0  0  0  0  0999 V2000
   -0.9724   -1.1619    0.0601 C   0  0  0  0  0
   -1.1471    0.2629    0.5699 C   0  0  0  0  0
   -0.1218    1.0875   -0.2263 C   0  0  0  0  0
    1.1069    0.1380   -0.2280 C   0  0  0  0  0
    0.5249   -1.3033   -0.2442 C   0  0  0  0  0
    0.7080   -2.0158   -1.4600 O   0  0  0  0  0
    2.2735    0.4902   -1.1227 C   0  0  0  0  0
    2.3636    0.3338   -2.4550 C   0  0  0  0  0
    3.5448    0.6345   -3.3403 C   0  0  0  0  0
    4.7947    1.1764   -2.6411 C   0  0  0  0  0
    5.9327    1.4689   -3.6266 C   0  0  0  0  0
    7.1420    1.9985   -2.8920 C   0  0  0  0  0
    8.0102    1.1126   -2.2389 C   0  0  0  0  0
    9.0844    1.5973   -1.4830 C   0  0  0  0  0
    9.3219    2.9786   -1.3827 C   0  0  0  0  0
    8.4474    3.8553   -2.0401 C   0  0  0  0  0
    7.3698    3.3740   -2.7887 C   0  0  0  0  0
   10.3535    3.5311   -0.6018 N   0  0  0  0  0
   11.4356    3.5843   -1.2174 N   0  0  0  0  0
   12.4315    3.6401   -1.7717 N   0  0  0  0  0
   10.2763    0.1839   -0.4892 I   0  0  0  0  0
    3.8751   -0.5814   -4.0064 O   0  0  0  0  0
   -0.6182    1.4895   -1.6266 C   0  0  0  0  0
   -1.8626    2.3335   -1.5840 C   0  0  0  0  0
   -1.8523    3.6755   -1.5731 C   0  0  0  0  0
   -3.0948    4.5170   -1.5147 C   0  0  0  0  0
   -3.2516    5.1556   -0.1357 C   0  0  0  0  0
   -4.5195    5.9952   -0.0526 C   0  0  0  0  0
   -4.6934    6.5329    1.3369 C   0  0  0  0  0
   -5.2471    5.9655    2.2644 O   0  0  0  0  0
   -4.1155    7.7353    1.5081 O   0  0  0  0  0
   -0.8183    0.2924    1.9574 O   0  0  0  0  0
   -1.2844   -1.9052    0.8019 H   0  0  0  0  0
   -1.5719   -1.3216   -0.8436 H   0  0  0  0  0
   -2.1816    0.6010    0.4692 H   0  0  0  0  0
    0.1404    1.9999    0.3271 H   0  0  0  0  0
    1.5268    0.2388    0.7877 H   0  0  0  0  0
    1.0116   -1.8933    0.5414 H   0  0  0  0  0
    0.1824   -1.5854   -2.1528 H   0  0  0  0  0
    3.1287    0.8935   -0.5816 H   0  0  0  0  0
    1.5131   -0.0627   -3.0030 H   0  0  0  0  0
    3.2235    1.3483   -4.1074 H   0  0  0  0  0
    5.1490    0.4429   -1.9044 H   0  0  0  0  0
    4.5461    2.0947   -2.0934 H   0  0  0  0  0
    5.6049    2.1972   -4.3788 H   0  0  0  0  0
    6.2176    0.5646   -4.1780 H   0  0  0  0  0
    7.8256    0.0419   -2.3067 H   0  0  0  0  0
    8.5975    4.9294   -1.9544 H   0  0  0  0  0
    6.7009    4.0821   -3.2737 H   0  0  0  0  0
    3.8881   -1.2826   -3.3295 H   0  0  0  0  0
   -0.8219    0.6079   -2.2450 H   0  0  0  0  0
    0.1659    2.0544   -2.1447 H   0  0  0  0  0
   -2.8134    1.8040   -1.5605 H   0  0  0  0  0
   -0.9041    4.2101   -1.5955 H   0  0  0  0  0
   -3.9804    3.9129   -1.7472 H   0  0  0  0  0
   -3.0307    5.2932   -2.2865 H   0  0  0  0  0
   -2.3793    5.7824    0.0912 H   0  0  0  0  0
   -3.2782    4.3741    0.6354 H   0  0  0  0  0
   -5.4072    5.4002   -0.2964 H   0  0  0  0  0
   -4.4945    6.8281   -0.7644 H   0  0  0  0  0
   -4.2830    7.9491    2.4502 H   0  0  0  0  0
   -1.0189    1.1880    2.2834 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
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
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 14 21  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 19 20  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
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 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
M  RAD  1  20   2
M  CHG  2  19   1  20  -1
M  END

>  <Chemical Name>
CHEMBL90450

>  <PubChem CID>
44322291

>  <Formula>
C23H30IN3O5

>  <Molecular Weight>
555.413000

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

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(C(C(C1O)C=CC(CCC2=CC(=C(C=C2)N=[N+]=[N-])I)O)CC=CCCCC(=O)O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC(=C(C=C2)N=[N+]=[N-])I)O)C/C=C\CCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H30IN3O5/c24-19-13-15(8-12-20(19)26-27-25)7-9-16(28)10-11-18-17(21(29)14-22(18)30)5-3-1-2-4-6-23(31)32/h1,3,8,10-13,16-18,21-22,28-30H,2,4-7,9,14H2,(H,31,32)/b3-1-,11-10+/t16-,17+,18+,21-,22+/m0/s1

>  <InChI Key>
MERCJSBMRYQOHG-QIKHYXGUSA-N

