
 CHEMBL2325978

 67 68  0  0  0  0  0  0  0  0999 V2000
   11.3781    4.4087  -10.1447 C   0  0  0  0  0
   12.3299    4.9893   -9.1030 C   0  0  0  0  0
   12.6792    6.4500   -9.3665 C   0  0  0  0  0
   11.8312    4.7304   -7.7713 O   0  0  0  0  0
   10.6991    5.3527   -7.3497 C   0  0  0  0  0
   10.1525    6.3018   -7.8936 O   0  0  0  0  0
   10.1327    4.6459   -6.1472 C   0  0  0  0  0
   10.8044    5.0442   -4.8417 C   0  0  0  0  0
   10.0864    4.3677   -3.6722 C   0  0  0  0  0
   10.6650    4.7536   -2.3451 C   0  0  0  0  0
   10.0256    5.5410   -1.4666 C   0  0  0  0  0
   10.5627    5.8881   -0.1102 C   0  0  0  0  0
   11.1541    7.3025   -0.0565 C   0  0  0  0  0
   10.1609    8.4384   -0.3262 C   0  0  0  0  0
   10.8962    9.6660    0.1925 C   0  0  0  0  0
   11.6387    9.1837    1.4422 C   0  0  0  0  0
   11.7182    7.6423    1.3411 C   0  0  0  0  0
   13.1072    7.0359    1.5687 C   0  0  0  0  0
   13.5147    7.2455    2.9669 N   0  0  0  0  0
   14.8619    6.6739    3.1763 C   0  0  0  0  0
   15.1646    6.5444    4.6739 C   0  0  0  0  0
   15.9454    7.3161    5.2370 O   0  0  0  0  0
   14.5950    5.5565    5.4279 N   0  0  0  0  0
   13.7078    4.6140    5.0015 C   0  0  0  0  0
   13.1600    4.4523    3.8221 N   0  0  0  0  0
   12.2938    3.3776    3.7995 N   0  0  0  0  0
   12.2397    2.7806    4.9739 C   0  0  0  0  0
   13.2182    3.4863    6.1855 S   0  0  0  0  0
   11.2672    1.3654    5.3574 S   0  0  0  0  0
    9.8843    1.7683    5.2371 O   0  0  0  0  0
   11.8270    0.2637    4.6089 O   0  0  0  0  0
   11.4509    0.9241    6.9802 N   0  0  0  0  0
   12.9025    9.8211    1.5175 O   0  0  0  0  0
    8.9273    8.2568    0.3603 O   0  0  0  0  0
   11.1826    3.3519   -9.9307 H   0  0  0  0  0
   11.7959    4.4895  -11.1526 H   0  0  0  0  0
   10.4079    4.9157  -10.1336 H   0  0  0  0  0
   13.2659    4.4210   -9.1620 H   0  0  0  0  0
   11.7885    7.0694   -9.5050 H   0  0  0  0  0
   13.2770    6.5403  -10.2802 H   0  0  0  0  0
   13.2473    6.8718   -8.5318 H   0  0  0  0  0
   10.2019    3.5642   -6.3136 H   0  0  0  0  0
    9.0615    4.8792   -6.1121 H   0  0  0  0  0
   10.7774    6.1351   -4.7248 H   0  0  0  0  0
   11.8630    4.7561   -4.8583 H   0  0  0  0  0
   10.1539    3.2775   -3.7741 H   0  0  0  0  0
    9.0179    4.6154   -3.7049 H   0  0  0  0  0
   11.6392    4.3387   -2.0946 H   0  0  0  0  0
    9.0476    5.9521   -1.7138 H   0  0  0  0  0
   11.3269    5.1567    0.1783 H   0  0  0  0  0
    9.7541    5.7750    0.6226 H   0  0  0  0  0
   11.9690    7.3790   -0.7915 H   0  0  0  0  0
    9.9325    8.5346   -1.3921 H   0  0  0  0  0
   11.6094   10.0285   -0.5580 H   0  0  0  0  0
   10.2159   10.4887    0.4358 H   0  0  0  0  0
   11.0750    9.4625    2.3403 H   0  0  0  0  0
   11.0259    7.2293    2.0899 H   0  0  0  0  0
   13.8358    7.4866    0.8839 H   0  0  0  0  0
   13.0819    5.9613    1.3558 H   0  0  0  0  0
   12.8605    6.7059    3.5410 H   0  0  0  0  0
   15.6108    7.3453    2.7402 H   0  0  0  0  0
   14.9939    5.6952    2.7023 H   0  0  0  0  0
   14.8779    5.5419    6.3978 H   0  0  0  0  0
   11.8427   -0.0205    7.0122 H   0  0  0  0  0
   10.5307    0.9567    7.4264 H   0  0  0  0  0
   13.3765    9.4044    2.2670 H   0  0  0  0  0
    9.0680    8.3573    1.3157 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  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  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 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 66  1  0  0  0
 34 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2325978

>  <PubChem CID>
71552499

>  <Formula>
C20H33N5O7S2

>  <Molecular Weight>
519.632000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)OC(=O)CCCC=CCC1C(CC(C1CNCC(=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]1CNCC(=O)NC2=NN=C(S2)S(=O)(=O)N)O)O

>  <InChI Std. ID>
InChI=1S/C20H33N5O7S2/c1-12(2)32-18(29)8-6-4-3-5-7-13-14(16(27)9-15(13)26)10-22-11-17(28)23-19-24-25-20(33-19)34(21,30)31/h3,5,12-16,22,26-27H,4,6-11H2,1-2H3,(H2,21,30,31)(H,23,24,28)/b5-3-/t13-,14-,15+,16-/m1/s1

>  <InChI Key>
TVYKBRTWXNOVAK-ZWNCWWGMSA-N

