
 CHEMBL421193

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.2961   -1.7781    1.3263 C   0  0  0  0  0
    2.3811   -0.2583    1.1524 C   0  0  0  0  0
    1.0873    0.4660    0.7259 C   0  0  0  0  0
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   -2.1545   -3.3361    1.6525 C   0  0  0  0  0
   -0.8177   -3.3840    1.9904 C   0  0  0  0  0
   -0.0944   -2.1789    2.0828 C   0  0  0  0  0
    1.3661   -2.2288    2.4516 C   0  0  0  0  0
   -2.9658   -4.4122    1.4932 O   0  0  0  0  0
   -4.2299   -3.7646    1.0710 C   0  0  0  0  0
   -4.1012   -2.2916    1.1049 O   0  0  0  0  0
   -4.5787   -4.2564   -0.3742 C   0  0  0  0  0
   -4.6664   -5.5147   -0.5661 O   0  0  0  0  0
   -4.5728   -3.3756   -1.3058 O   0  0  0  0  0
   -5.4113   -4.1769    2.0057 C   0  0  0  0  0
   -5.1197   -4.8685    3.0422 O   0  0  0  0  0
   -6.5556   -3.6601    1.7754 O   0  0  0  0  0
    0.7097    0.0176   -0.6317 N   0  0  0  0  0
   -0.4383    0.7746   -1.1798 C   0  0  0  0  0
   -0.7480    0.3036   -2.6211 C   0  0  0  0  0
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   -3.1489    0.1306   -3.3690 C   0  0  0  0  0
   -3.4178    4.5723   -4.0719 Cl  0  0  0  0  0
    0.3632    0.6523   -3.4588 O   0  0  0  0  0
    3.3071   -2.1303    1.5691 H   0  0  0  0  0
    2.0238   -2.2616    0.3809 H   0  0  0  0  0
    3.1627   -0.0467    0.4098 H   0  0  0  0  0
    2.7410    0.1846    2.0907 H   0  0  0  0  0
    1.3619    1.5278    0.6543 H   0  0  0  0  0
    0.4227    0.5360    2.8109 H   0  0  0  0  0
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    1.5333   -1.6366    3.3598 H   0  0  0  0  0
    1.6335   -3.2590    2.7200 H   0  0  0  0  0
    0.4048   -0.9617   -0.5621 H   0  0  0  0  0
   -0.1752    1.8395   -1.1908 H   0  0  0  0  0
   -1.3310    0.6504   -0.5639 H   0  0  0  0  0
   -0.8364   -0.7898   -2.6479 H   0  0  0  0  0
   -1.2375    2.9421   -3.2326 H   0  0  0  0  0
   -5.3713    2.5019   -4.3579 H   0  0  0  0  0
   -5.2155    0.0556   -3.9492 H   0  0  0  0  0
   -3.1247   -0.9426   -3.1631 H   0  0  0  0  0
    1.1343    0.3568   -2.9364 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 31 51  1  0  0  0
M  CHG  2  17  -1  20  -1
M  END

>  <Chemical Name>
CHEMBL421193

>  <PubChem CID>
91934834

>  <Formula>
C22H20ClNO7-2

>  <Molecular Weight>
445.852000

>  <IUPAC Name>
(6S)-6-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-cyclohepta[f][1,3]benzodioxole-2,2-dicarboxylate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(CC2=CC3=C(C=C2C1)OC(O3)(C(=O)[O-])C(=O)[O-])NCC(C4=CC(=CC=C4)Cl)O

>  <Isomeric SMILES>
C1C[C@@H](CC2=CC3=C(C=C2C1)OC(O3)(C(=O)[O-])C(=O)[O-])NC[C@@H](C4=CC(=CC=C4)Cl)O

>  <InChI Std. ID>
InChI=1S/C22H22ClNO7/c23-15-5-1-4-13(7-15)17(25)11-24-16-6-2-3-12-9-18-19(10-14(12)8-16)31-22(30-18,20(26)27)21(28)29/h1,4-5,7,9-10,16-17,24-25H,2-3,6,8,11H2,(H,26,27)(H,28,29)/p-2/t16-,17-/m0/s1

>  <InChI Key>
GWMSTQYZVVPMPN-IRXDYDNUSA-L

