
 CHEMBL2325980

 86 88  0  0  0  0  0  0  0  0999 V2000
    3.7153    4.8553   -3.1790 C   0  0  0  0  0
    2.5932    4.9177   -2.1483 C   0  0  0  0  0
    2.4842    3.6934   -1.3293 N   0  0  0  0  0
    1.3485    2.7612   -1.5329 C   0  0  0  0  0
    1.3804    2.0006   -2.8685 C   0  0  0  0  0
    0.8858    2.7771   -4.0784 C   0  0  0  0  0
   -0.7442    3.4725   -3.8300 S   0  0  0  0  0
   -0.5964    4.9091   -3.9851 O   0  0  0  0  0
   -1.6766    2.7416   -4.6695 O   0  0  0  0  0
   -1.1832    3.1079   -2.1186 C   0  0  0  0  0
   -0.0477    3.2940   -1.1010 C   0  0  0  0  0
   -0.1603    4.7000   -0.5625 C   0  0  0  0  0
   -1.3659    5.2737   -0.7132 C   0  0  0  0  0
   -2.5224    4.2275   -1.4955 S   0  0  0  0  0
   -1.6320    6.9089   -0.1555 S   0  0  0  0  0
   -3.0447    7.1763    0.0003 O   0  0  0  0  0
   -0.6988    7.2409    0.9016 O   0  0  0  0  0
   -1.1613    7.8969   -1.4406 N   0  0  0  0  0
    0.9584    1.9255   -5.3435 C   0  0  0  0  0
    3.4509    3.3398   -0.3778 C   0  0  0  0  0
    3.5034    2.2542    0.1880 O   0  0  0  0  0
    4.4590    4.3843   -0.0704 C   0  0  0  0  0
    5.7680    4.0965   -0.0879 C   0  0  0  0  0
    6.9048    5.0826    0.0248 C   0  0  0  0  0
    6.6273    6.5809   -0.2439 C   0  0  0  0  0
    7.9169    7.2701    0.1972 C   0  0  0  0  0
    8.5268    6.3563    1.2735 C   0  0  0  0  0
    7.6013    5.1220    1.3958 C   0  0  0  0  0
    8.2857    3.8076    1.7890 C   0  0  0  0  0
    8.9415    3.9147    3.1357 C   0  0  0  0  0
    8.4203    3.4165    4.2672 C   0  0  0  0  0
    9.0789    3.5685    5.6062 C   0  0  0  0  0
    8.2705    4.4872    6.5232 C   0  0  0  0  0
    9.0244    4.7406    7.8205 C   0  0  0  0  0
    8.2442    5.6359    8.7450 C   0  0  0  0  0
    8.2914    6.8576    8.7164 O   0  0  0  0  0
    7.5028    4.8892    9.6079 O   0  0  0  0  0
    6.8332    5.6136   10.6564 C   0  0  0  0  0
    5.6078    4.8047   11.0610 C   0  0  0  0  0
    7.7935    5.7667   11.8310 C   0  0  0  0  0
    9.8574    6.0181    0.8988 O   0  0  0  0  0
    5.5398    7.1169    0.5059 O   0  0  0  0  0
    3.6525    5.7153   -3.8533 H   0  0  0  0  0
    3.6686    3.9415   -3.7777 H   0  0  0  0  0
    4.7032    4.8808   -2.7129 H   0  0  0  0  0
    1.6420    5.1032   -2.6476 H   0  0  0  0  0
    2.7495    5.7793   -1.4913 H   0  0  0  0  0
    1.5215    1.9476   -0.8145 H   0  0  0  0  0
    2.4038    1.6495   -3.0547 H   0  0  0  0  0
    0.7649    1.0966   -2.7597 H   0  0  0  0  0
    1.5334    3.6361   -4.2568 H   0  0  0  0  0
   -1.5471    2.0747   -2.1066 H   0  0  0  0  0
   -0.3174    2.6702   -0.2308 H   0  0  0  0  0
    0.6558    5.1859   -0.0380 H   0  0  0  0  0
   -0.5525    8.6350   -1.0856 H   0  0  0  0  0
   -1.9996    8.2737   -1.8883 H   0  0  0  0  0
    0.3280    1.0338   -5.2662 H   0  0  0  0  0
    1.9872    1.5985   -5.5296 H   0  0  0  0  0
    0.6288    2.4978   -6.2175 H   0  0  0  0  0
    4.0750    5.3750    0.1156 H   0  0  0  0  0
    6.0630    3.0621   -0.2710 H   0  0  0  0  0
    7.6444    4.7644   -0.7265 H   0  0  0  0  0
    6.4155    6.7660   -1.3019 H   0  0  0  0  0
    8.5991    7.3768   -0.6542 H   0  0  0  0  0
    7.7228    8.2693    0.6021 H   0  0  0  0  0
    8.5855    6.8795    2.2339 H   0  0  0  0  0
    6.8385    5.3454    2.1567 H   0  0  0  0  0
    9.0393    3.5186    1.0468 H   0  0  0  0  0
    7.5487    2.9954    1.8024 H   0  0  0  0  0
    9.8880    4.4529    3.1670 H   0  0  0  0  0
    7.4718    2.8834    4.2415 H   0  0  0  0  0
   10.0948    3.9658    5.4888 H   0  0  0  0  0
    9.1798    2.5772    6.0636 H   0  0  0  0  0
    7.2922    4.0383    6.7385 H   0  0  0  0  0
    8.0697    5.4437    6.0229 H   0  0  0  0  0
    9.9879    5.2262    7.6248 H   0  0  0  0  0
    9.2533    3.8008    8.3365 H   0  0  0  0  0
    6.5003    6.5974   10.3047 H   0  0  0  0  0
    5.8869    3.7894   11.3635 H   0  0  0  0  0
    4.9233    4.7033   10.2119 H   0  0  0  0  0
    5.0702    5.2827   11.8857 H   0  0  0  0  0
    8.1581    4.7892   12.1668 H   0  0  0  0  0
    7.3147    6.2720   12.6750 H   0  0  0  0  0
    8.6764    6.3443   11.5373 H   0  0  0  0  0
    9.8450    5.5803    0.0314 H   0  0  0  0  0
    5.7477    7.0796    1.4555 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3 20  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  6 51  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 12 13  2  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 26 65  1  0  0  0
 27 28  1  0  0  0
 27 41  1  0  0  0
 27 66  1  0  0  0
 28 29  1  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 29 69  1  0  0  0
 30 31  2  0  0  0
 30 70  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 32 33  1  0  0  0
 32 72  1  0  0  0
 32 73  1  0  0  0
 33 34  1  0  0  0
 33 74  1  0  0  0
 33 75  1  0  0  0
 34 35  1  0  0  0
 34 76  1  0  0  0
 34 77  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 38  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
 38 78  1  0  0  0
 39 79  1  0  0  0
 39 80  1  0  0  0
 39 81  1  0  0  0
 40 82  1  0  0  0
 40 83  1  0  0  0
 40 84  1  0  0  0
 41 85  1  0  0  0
 42 86  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2325980

>  <PubChem CID>
71552593

>  <Formula>
C28H44N2O9S3

>  <Molecular Weight>
648.845000

>  <IUPAC Name>
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-4,5,6,7a-tetrahydro-3aH-thieno[2,3-b]thiopyran-4-yl]amino]-3-oxoprop-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCN(C1CC(S(=O)(=O)C2C1C=C(S2)S(=O)(=O)N)C)C(=O)C=CC3C(CC(C3CC=CCCCC(=O)OC(C)C)O)O

>  <Isomeric SMILES>
CCN([C@H]1C[C@@H](S(=O)(=O)C2C1C=C(S2)S(=O)(=O)N)C)C(=O)/C=C/[C@H]3[C@@H](C[C@@H]([C@@H]3C/C=C\CCCC(=O)OC(C)C)O)O

>  <InChI Std. ID>
InChI=1S/C28H44N2O9S3/c1-5-30(22-14-18(4)41(35,36)28-21(22)15-27(40-28)42(29,37)38)25(33)13-12-20-19(23(31)16-24(20)32)10-8-6-7-9-11-26(34)39-17(2)3/h6,8,12-13,15,17-24,28,31-32H,5,7,9-11,14,16H2,1-4H3,(H2,29,37,38)/b8-6-,13-12+/t18-,19+,20+,21?,22-,23-,24+,28?/m0/s1

>  <InChI Key>
IDKBUHFLIMXMIP-FMSZLZMTSA-N

