
 CHEMBL3949209

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.9991    0.7174   -0.4634 C   0  0  0  0  0
    6.1868    1.0098   -1.3862 C   0  0  0  0  0
    5.7514    1.3050   -2.7166 O   0  0  0  0  0
    4.9323    2.4800   -2.7097 C   0  0  0  0  0
    3.6808    2.2772   -1.8541 C   0  0  0  0  0
    3.9703    1.7675   -0.5085 N   0  0  0  0  0
    2.9163    1.8288    0.4072 C   0  0  0  0  0
    1.8830    2.4639    0.1544 O   0  0  0  0  0
    2.9955    0.9706    1.7019 C   0  0  0  0  0
    2.4179    1.6577    2.9562 C   0  0  0  0  0
    1.0191    2.2696    2.9211 C   0  0  0  0  0
   -0.0633    1.2653    2.6044 C   0  0  0  0  0
   -0.5585    0.5806    3.4934 O   0  0  0  0  0
   -0.3717    1.1857    1.2663 N   0  0  0  0  0
   -1.2979    0.3452    0.5957 C   0  0  0  0  0
   -1.4676    0.6437   -0.7688 C   0  0  0  0  0
   -2.3483   -0.0883   -1.5655 C   0  0  0  0  0
   -3.0758   -1.1385   -1.0284 C   0  0  0  0  0
   -2.9029   -1.4630    0.3205 C   0  0  0  0  0
   -2.0201   -0.7368    1.1352 C   0  0  0  0  0
   -1.8893   -1.1706    2.4183 O   0  0  0  0  0
   -3.8277   -2.8223    0.9831 S   0  0  0  0  0
   -4.6622   -2.3407    2.0601 O   0  0  0  0  0
   -4.4114   -3.5419   -0.1366 O   0  0  0  0  0
   -2.7373   -3.8510    1.5769 O   0  0  0  0  0
   -2.5313    0.3153   -3.2277 Cl  0  0  0  0  0
    2.3729   -0.3342    1.4129 N   0  0  0  0  0
    4.5101   -0.2155   -0.7651 H   0  0  0  0  0
    5.3834    0.5952    0.5504 H   0  0  0  0  0
    6.8459    0.1370   -1.4315 H   0  0  0  0  0
    6.7793    1.8523   -1.0088 H   0  0  0  0  0
    5.5258    3.3280   -2.3485 H   0  0  0  0  0
    4.6445    2.6925   -3.7442 H   0  0  0  0  0
    3.1233    3.2179   -1.7875 H   0  0  0  0  0
    3.0288    1.5338   -2.3295 H   0  0  0  0  0
    4.0385    0.7749    1.9537 H   0  0  0  0  0
    3.1104    2.4615    3.2394 H   0  0  0  0  0
    2.4532    0.9350    3.7839 H   0  0  0  0  0
    0.9638    3.1267    2.2438 H   0  0  0  0  0
    0.7893    2.6816    3.9128 H   0  0  0  0  0
    0.1249    1.8596    0.6751 H   0  0  0  0  0
   -0.9150    1.4637   -1.2249 H   0  0  0  0  0
   -3.7649   -1.7003   -1.6552 H   0  0  0  0  0
   -1.4437   -0.4943    2.9698 H   0  0  0  0  0
   -2.8991   -4.7225    1.1624 H   0  0  0  0  0
    1.4447   -0.1952    1.0075 H   0  0  0  0  0
    2.2148   -0.8520    2.2780 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 27  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 21 44  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3949209

>  <PubChem CID>
76026313

>  <Formula>
C15H20ClN3O7S

>  <Molecular Weight>
421.849000

>  <IUPAC Name>
3-[(4-amino-5-morpholin-4-yl-5-oxopentanoyl)amino]-5-chloro-2-hydroxybenzenesulfonic acid

>  <XlogP>
-3.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1COCCN1C(=O)C(CCC(=O)NC2=CC(=CC(=C2O)S(=O)(=O)O)Cl)N

>  <Isomeric SMILES>
C1COCCN1C(=O)C(CCC(=O)NC2=CC(=CC(=C2O)S(=O)(=O)O)Cl)N

>  <InChI Std. ID>
InChI=1S/C15H20ClN3O7S/c16-9-7-11(14(21)12(8-9)27(23,24)25)18-13(20)2-1-10(17)15(22)19-3-5-26-6-4-19/h7-8,10,21H,1-6,17H2,(H,18,20)(H,23,24,25)

>  <InChI Key>
DPPAPMQOSKTCJI-UHFFFAOYSA-N

