
 CHEMBL1744087

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.2401    0.3431   -3.3153 C   0  0  0  0  0
    3.9181    0.2916   -2.7300 S   0  0  0  0  0
    4.0890   -0.8296   -1.8388 O   0  0  0  0  0
    4.8215    0.5597   -3.8263 O   0  0  0  0  0
    3.8903    1.6397   -1.8453 O   0  0  0  0  0
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   -3.3757   -3.7007    0.5731 O   0  0  0  0  0
   -2.6289   -2.7537    1.3661 C   0  0  0  0  0
   -3.5805   -1.7418    2.0451 C   0  0  0  0  0
   -4.6376   -2.3791    2.8531 N   0  0  0  0  0
   -1.6941   -3.4714    2.3544 C   0  0  0  0  0
   -0.8821   -2.5139    3.0373 O   0  0  0  0  0
   -0.5028   -2.8679    4.3074 C   0  0  0  0  0
   -0.2459   -4.1881    4.6925 C   0  0  0  0  0
    0.1124   -4.4791    6.0100 C   0  0  0  0  0
    0.2369   -3.4515    6.9434 C   0  0  0  0  0
    0.0258   -2.1232    6.5587 C   0  0  0  0  0
   -0.3305   -1.8311    5.2361 C   0  0  0  0  0
   -0.5858   -0.5487    4.8210 O   0  0  0  0  0
   -0.0080    0.5075    5.6029 C   0  0  0  0  0
    0.1594    0.2176    7.0738 C   0  0  0  0  0
    0.1640   -1.0445    7.5276 C   0  0  0  0  0
    0.4016    1.3913    7.9870 C   0  0  0  0  0
   -0.6964    2.3663    8.0125 N   0  0  0  0  0
   -1.9584    1.8108    8.5535 C   0  0  0  0  0
   -1.9356    1.5657   10.0711 C   0  0  0  0  0
   -1.6013    2.7609   10.7877 O   0  0  0  0  0
   -0.3424    3.2872   10.3494 C   0  0  0  0  0
   -0.3368    3.5487    8.8315 C   0  0  0  0  0
    2.1017    1.2504   -3.9087 H   0  0  0  0  0
    1.5677    0.3326   -2.4577 H   0  0  0  0  0
    2.0712   -0.5387   -3.9348 H   0  0  0  0  0
    4.6365    2.2076   -2.1352 H   0  0  0  0  0
   -5.9182   -2.7997    1.2513 H   0  0  0  0  0
   -6.0780   -3.8922    2.6238 H   0  0  0  0  0
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   -3.9679   -5.0425    2.0411 H   0  0  0  0  0
   -2.0022   -2.1887    0.6643 H   0  0  0  0  0
   -3.0201   -1.0409    2.6746 H   0  0  0  0  0
   -4.0696   -1.1402    1.2686 H   0  0  0  0  0
   -4.2019   -2.8597    3.6402 H   0  0  0  0  0
   -1.0466   -4.1620    1.8030 H   0  0  0  0  0
   -2.2903   -4.0645    3.0573 H   0  0  0  0  0
   -0.3113   -5.0047    3.9802 H   0  0  0  0  0
    0.2995   -5.5077    6.3062 H   0  0  0  0  0
    0.5115   -3.6946    7.9662 H   0  0  0  0  0
   -0.6630    1.3734    5.4622 H   0  0  0  0  0
    0.9649    0.7612    5.1645 H   0  0  0  0  0
    0.3059   -1.2897    8.5739 H   0  0  0  0  0
    1.3082    1.8912    7.6203 H   0  0  0  0  0
    0.6464    1.0363    8.9950 H   0  0  0  0  0
   -2.2508    0.8958    8.0274 H   0  0  0  0  0
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   -2.9297    1.2518   10.4067 H   0  0  0  0  0
   -1.2325    0.7714   10.3452 H   0  0  0  0  0
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    0.4565    2.5992   10.6466 H   0  0  0  0  0
   -1.0730    4.3325    8.6137 H   0  0  0  0  0
    0.6350    3.9502    8.5221 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 34  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1744087

>  <PubChem CID>
9955014

>  <Formula>
C20H30N2O7S

>  <Molecular Weight>
442.527000

>  <IUPAC Name>
methanesulfonic acid;(2R)-2-[[3-(morpholin-4-ylmethyl)-2H-chromen-8-yl]oxymethyl]morpholine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CS(=O)(=O)O.C1COC(CN1)COC2=CC=CC3=C2OCC(=C3)CN4CCOCC4

>  <Isomeric SMILES>
CS(=O)(=O)O.C1CO[C@H](CN1)COC2=CC=CC3=C2OCC(=C3)CN4CCOCC4

>  <InChI Std. ID>
InChI=1S/C19H26N2O4.CH4O3S/c1-2-16-10-15(12-21-5-8-22-9-6-21)13-25-19(16)18(3-1)24-14-17-11-20-4-7-23-17;1-5(2,3)4/h1-3,10,17,20H,4-9,11-14H2;1H3,(H,2,3,4)/t17-;/m1./s1

>  <InChI Key>
JDFGAOJLDPTWBF-UNTBIKODSA-N

