
 CHEMBL2326217

 77 79  0  0  0  0  0  0  0  0999 V2000
    3.2959    3.8375   -2.4578 C   0  0  0  0  0
    2.4092    3.1283   -1.4395 C   0  0  0  0  0
    3.0390    1.9411   -0.8307 N   0  0  0  0  0
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    0.1961   -0.4000   -1.7900 C   0  0  0  0  0
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    9.6924    3.7134    6.4472 C   0  0  0  0  0
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    4.1220    4.3714   -1.9817 H   0  0  0  0  0
    1.4757    2.8312   -1.9181 H   0  0  0  0  0
    2.1265    3.8265   -0.6452 H   0  0  0  0  0
    3.1528   -0.0975   -0.5562 H   0  0  0  0  0
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    0.7349    2.0328    0.6246 H   0  0  0  0  0
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    2.4142   -0.9671   -5.1146 H   0  0  0  0  0
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    1.8758    0.5406   -5.8725 H   0  0  0  0  0
    3.7854    4.0907    0.6584 H   0  0  0  0  0
    6.6115    2.9592    0.2569 H   0  0  0  0  0
    7.0149    5.3775   -0.0984 H   0  0  0  0  0
    4.8849    6.5222    0.1337 H   0  0  0  0  0
    6.6535    7.9867    0.6805 H   0  0  0  0  0
    5.7678    8.0603    2.2133 H   0  0  0  0  0
    7.4583    6.9386    3.3203 H   0  0  0  0  0
    6.8260    4.7692    2.8805 H   0  0  0  0  0
    9.2438    4.7960    0.9926 H   0  0  0  0  0
    8.4763    3.3718    1.6627 H   0  0  0  0  0
   10.0143    5.5221    3.2523 H   0  0  0  0  0
    9.2896    2.5880    3.8065 H   0  0  0  0  0
   11.1622    4.6491    5.1681 H   0  0  0  0  0
   11.3077    2.8967    5.2556 H   0  0  0  0  0
    9.1494    2.7615    6.5154 H   0  0  0  0  0
    8.9286    4.4979    6.3614 H   0  0  0  0  0
   11.0555    4.8786    7.6777 H   0  0  0  0  0
   11.2454    3.1401    7.8601 H   0  0  0  0  0
    8.7719    2.9469   10.2003 H   0  0  0  0  0
    8.7509    7.1170    0.7874 H   0  0  0  0  0
    4.8923    5.6988    2.8713 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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  6  7  1  0  0  0
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  7  9  2  0  0  0
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 39 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2326217

>  <PubChem CID>
71552595

>  <Formula>
C25H38N2O9S3

>  <Molecular Weight>
606.764000

>  <IUPAC Name>
(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-enoic acid

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
4

>  <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)O)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)O)O)O

>  <InChI Std. ID>
InChI=1S/C25H38N2O9S3/c1-3-27(19-12-15(2)38(33,34)25-18(19)13-24(37-25)39(26,35)36)22(30)11-10-17-16(20(28)14-21(17)29)8-6-4-5-7-9-23(31)32/h4,6,10-11,13,15-21,25,28-29H,3,5,7-9,12,14H2,1-2H3,(H,31,32)(H2,26,35,36)/b6-4-,11-10+/t15-,16+,17+,18?,19-,20-,21+,25?/m0/s1

>  <InChI Key>
SXINIBSRVLYPQQ-WGCIGRGNSA-N

