
 CHEMBL2325981

 63 64  0  0  0  0  0  0  0  0999 V2000
    7.3343    4.3255    5.8241 C   0  0  0  0  0
    6.1113    5.1957    6.0909 C   0  0  0  0  0
    6.3073    6.0365    7.3458 C   0  0  0  0  0
    5.9184    6.1049    4.9903 O   0  0  0  0  0
    5.2015    5.6147    3.9416 C   0  0  0  0  0
    4.7475    4.4833    3.8576 O   0  0  0  0  0
    5.0612    6.6531    2.8597 C   0  0  0  0  0
    6.3168    6.7660    2.0051 C   0  0  0  0  0
    6.6482    5.4720    1.2525 C   0  0  0  0  0
    7.8177    5.6879    0.3378 C   0  0  0  0  0
    9.0989    5.5439    0.7119 C   0  0  0  0  0
   10.2645    5.8325   -0.1928 C   0  0  0  0  0
   10.9823    7.1787    0.0157 C   0  0  0  0  0
   10.2378    8.4510   -0.4394 C   0  0  0  0  0
   10.9513    9.5643    0.3124 C   0  0  0  0  0
   11.1440    8.9663    1.7000 C   0  0  0  0  0
   11.4757    7.4661    1.4700 C   0  0  0  0  0
   12.9318    7.0877    1.6493 C   0  0  0  0  0
   13.5720    7.0982    2.8317 C   0  0  0  0  0
   15.0245    6.7640    2.8897 C   0  0  0  0  0
   15.5959    6.2865    1.9192 O   0  0  0  0  0
   15.5822    7.1023    4.0973 N   0  0  0  0  0
   16.9271    6.9667    4.3152 C   0  0  0  0  0
   17.8608    6.4528    3.5505 N   0  0  0  0  0
   19.1160    6.5685    4.1211 N   0  0  0  0  0
   19.0491    7.1692    5.2906 C   0  0  0  0  0
   17.4772    7.5965    5.8063 S   0  0  0  0  0
   20.4165    7.5872    6.3092 S   0  0  0  0  0
   20.4900    9.0327    6.3235 O   0  0  0  0  0
   20.2841    6.8153    7.5236 O   0  0  0  0  0
   21.8476    7.0689    5.5881 N   0  0  0  0  0
   12.1042    9.6853    2.4571 O   0  0  0  0  0
    8.8559    8.4927   -0.1318 O   0  0  0  0  0
    7.1937    3.7192    4.9232 H   0  0  0  0  0
    7.5317    3.6527    6.6643 H   0  0  0  0  0
    8.2231    4.9421    5.6508 H   0  0  0  0  0
    5.2220    4.5699    6.2331 H   0  0  0  0  0
    7.1907    6.6780    7.2564 H   0  0  0  0  0
    6.4205    5.4043    8.2318 H   0  0  0  0  0
    5.4492    6.7001    7.4975 H   0  0  0  0  0
    4.8296    7.6165    3.3289 H   0  0  0  0  0
    4.1928    6.3940    2.2433 H   0  0  0  0  0
    7.1682    7.0484    2.6383 H   0  0  0  0  0
    6.1738    7.5838    1.2870 H   0  0  0  0  0
    5.7886    5.1481    0.6539 H   0  0  0  0  0
    6.8690    4.6609    1.9556 H   0  0  0  0  0
    7.5859    6.0386   -0.6678 H   0  0  0  0  0
    9.3269    5.1968    1.7179 H   0  0  0  0  0
    9.9494    5.7629   -1.2421 H   0  0  0  0  0
   10.9922    5.0227   -0.0500 H   0  0  0  0  0
   11.8685    7.1337   -0.6362 H   0  0  0  0  0
   10.3286    8.5913   -1.5211 H   0  0  0  0  0
   11.9189    9.7971   -0.1470 H   0  0  0  0  0
   10.3688   10.4900    0.3634 H   0  0  0  0  0
   10.1978    9.0285    2.2525 H   0  0  0  0  0
   10.8973    6.8814    2.1952 H   0  0  0  0  0
   13.4935    6.7976    0.7609 H   0  0  0  0  0
   13.0625    7.3899    3.7421 H   0  0  0  0  0
   15.0408    7.5445    4.8239 H   0  0  0  0  0
   22.3480    6.4414    6.2178 H   0  0  0  0  0
   22.4020    7.8737    5.2950 H   0  0  0  0  0
   12.9023    9.7814    1.9076 H   0  0  0  0  0
    8.7044    8.0959    0.7419 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 19  2  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 27  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2325981

>  <PubChem CID>
71552594

>  <Formula>
C20H30N4O7S2

>  <Molecular Weight>
502.601000

>  <IUPAC Name>
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]cyclopentyl]hept-5-enoate

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(=O)NC2=NN=C(S2)S(=O)(=O)N)O)O

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

>  <InChI Std. ID>
InChI=1S/C20H30N4O7S2/c1-12(2)31-18(28)8-6-4-3-5-7-13-14(16(26)11-15(13)25)9-10-17(27)22-19-23-24-20(32-19)33(21,29)30/h3,5,9-10,12-16,25-26H,4,6-8,11H2,1-2H3,(H2,21,29,30)(H,22,23,27)/b5-3-,10-9+/t13-,14-,15+,16-/m1/s1

>  <InChI Key>
HLKKJESNHSMZGG-MVSJOMPVSA-N

