
 CHEMBL2325977

 70 71  0  0  0  0  0  0  0  0999 V2000
    6.4958   -3.7175    4.6955 C   0  0  0  0  0
    7.3192   -2.7291    3.8850 C   0  0  0  0  0
    6.4615   -1.5704    3.3772 C   0  0  0  0  0
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    6.4179    0.5562    2.0168 C   0  0  0  0  0
    7.1838    1.5735    1.1626 C   0  0  0  0  0
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    4.9633   -8.6776   -1.2549 O   0  0  0  0  0
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    0.3036   -6.6420    4.9052 N   0  0  0  0  0
    7.3826   -1.7389   -5.2099 O   0  0  0  0  0
    9.6636   -0.9707   -1.5596 O   0  0  0  0  0
    6.2822    2.6198    0.8077 O   0  0  0  0  0
    7.1295   -4.5350    5.0533 H   0  0  0  0  0
    5.6940   -4.1503    4.0886 H   0  0  0  0  0
    6.0440   -3.2314    5.5660 H   0  0  0  0  0
    7.7771   -3.2536    3.0382 H   0  0  0  0  0
    8.1350   -2.3432    4.5073 H   0  0  0  0  0
    6.0180   -1.0400    4.2286 H   0  0  0  0  0
    5.6336   -1.9643    2.7749 H   0  0  0  0  0
    7.7327   -1.1382    1.6954 H   0  0  0  0  0
    8.1088   -0.1896    3.1363 H   0  0  0  0  0
    5.9623    1.0829    2.8659 H   0  0  0  0  0
    5.5740    0.1541    1.4397 H   0  0  0  0  0
    7.9836    2.0318    1.7554 H   0  0  0  0  0
    8.7881    0.5787    0.0499 H   0  0  0  0  0
    6.1289    1.1867   -1.3330 H   0  0  0  0  0
    7.4364    0.8563   -3.3390 H   0  0  0  0  0
    9.8000    0.7493   -2.6827 H   0  0  0  0  0
    9.2892   -0.3247   -4.7829 H   0  0  0  0  0
   10.1240   -1.6395   -3.9370 H   0  0  0  0  0
    8.1521   -2.8604   -3.6797 H   0  0  0  0  0
    7.1413   -1.8266   -1.9159 H   0  0  0  0  0
    5.3827   -0.5144   -4.0623 H   0  0  0  0  0
    5.0012   -0.6131   -2.3578 H   0  0  0  0  0
    5.1474   -2.9594   -4.3344 H   0  0  0  0  0
    3.9247   -2.6203   -1.5355 H   0  0  0  0  0
    3.6228   -4.7515   -3.7625 H   0  0  0  0  0
    2.4654   -4.3960   -2.4843 H   0  0  0  0  0
    4.1230   -5.2032   -0.7692 H   0  0  0  0  0
    5.2795   -5.5480   -2.0361 H   0  0  0  0  0
    3.9100   -7.2663   -3.0278 H   0  0  0  0  0
    2.5037   -6.8648   -2.0795 H   0  0  0  0  0
    3.9450   -8.5608    0.8877 H   0  0  0  0  0
   -0.5380   -7.1504    5.1842 H   0  0  0  0  0
    0.6194   -6.0111    5.6458 H   0  0  0  0  0
    7.9375   -2.2827   -5.7966 H   0  0  0  0  0
   10.6234   -1.0751   -1.6804 H   0  0  0  0  0
    6.7390    3.1667    0.1466 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
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  3  4  1  0  0  0
  3 40  1  0  0  0
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  6 34  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
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 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2325977

>  <PubChem CID>
71552411

>  <Formula>
C22H36N4O6S2

>  <Molecular Weight>
516.672000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)hept-5-enamide

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)NC2=NN=C(S2)S(=O)(=O)N)O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)NC2=NN=C(S2)S(=O)(=O)N)O)O)O

>  <InChI Std. ID>
InChI=1S/C22H36N4O6S2/c1-2-3-6-9-15(27)12-13-17-16(18(28)14-19(17)29)10-7-4-5-8-11-20(30)24-21-25-26-22(33-21)34(23,31)32/h4,7,12-13,15-19,27-29H,2-3,5-6,8-11,14H2,1H3,(H2,23,31,32)(H,24,25,30)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

>  <InChI Key>
KOMAETSHFIDNRE-YNNPMVKQSA-N

