
 CHEMBL542879

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.3749   -1.3823    0.9625 C   0  0  0  0  0
    1.9861   -0.1255    0.1834 C   0  0  0  0  0
    3.0833    0.8308    0.1515 N   0  0  0  0  0
    3.7381    1.2550   -0.9351 C   0  0  0  0  0
    3.4802    0.8791   -2.0698 O   0  0  0  0  0
    4.8351    2.2341   -0.5374 C   0  0  0  0  0
    4.6635    3.6399   -1.1485 C   0  0  0  0  0
    5.0266    3.6525   -2.6527 C   0  0  0  0  0
    6.3837    3.1111   -2.9125 N   0  0  0  0  0
    6.5096    1.7362   -2.3642 C   0  0  0  0  0
    6.2409    1.6956   -0.8516 C   0  0  0  0  0
    7.4611    4.0521   -2.5082 C   0  0  0  0  0
    8.7959    3.4691   -2.7242 C   0  0  0  0  0
    9.8354    2.8635   -2.8076 C   0  0  0  0  0
   11.0597    2.0567   -2.7489 C   0  0  0  0  0
   11.8469    2.2016   -3.8747 O   0  0  0  0  0
   12.6272    3.2820   -4.1369 C   0  0  0  0  0
   12.5922    4.2512   -3.3951 O   0  0  0  0  0
   13.4575    3.2370   -5.2208 N   0  0  0  0  0
   14.4227    4.2261   -5.6305 C   0  0  0  0  0
   14.7453    5.3811   -4.8739 C   0  0  0  0  0
   15.7126    6.2831   -5.3365 C   0  0  0  0  0
   16.3685    6.0535   -6.5467 C   0  0  0  0  0
   16.0639    4.9216   -7.2993 C   0  0  0  0  0
   15.1039    4.0147   -6.8456 C   0  0  0  0  0
   16.1103    7.7037   -4.3861 Cl  0  0  0  0  0
    4.6377    2.2749    0.8480 O   0  0  0  0  0
    3.6255    1.4532    1.2000 C   0  0  0  0  0
    3.2504    1.3060    2.3528 O   0  0  0  0  0
   -1.6593    2.6363    1.2067 Cl  0  0  0  0  0
    1.5301   -2.1028    0.9551 H   0  0  0  0  0
    2.6153   -1.1415    2.0182 H   0  0  0  0  0
    3.2588   -1.8635    0.4920 H   0  0  0  0  0
    1.0931    0.3470    0.6461 H   0  0  0  0  0
    1.7142   -0.4382   -0.8482 H   0  0  0  0  0
    3.6260    4.0082   -0.9938 H   0  0  0  0  0
    5.3368    4.3413   -0.6143 H   0  0  0  0  0
    4.2863    3.0405   -3.2104 H   0  0  0  0  0
    4.9385    4.6875   -3.0502 H   0  0  0  0  0
    7.5099    1.3075   -2.5760 H   0  0  0  0  0
    5.8004    1.0697   -2.8960 H   0  0  0  0  0
    6.3496    0.6574   -0.4690 H   0  0  0  0  0
    7.0008    2.3202   -0.3356 H   0  0  0  0  0
    7.3889    4.3189   -1.4358 H   0  0  0  0  0
    7.3829    4.9888   -3.1002 H   0  0  0  0  0
   10.7380    0.9972   -2.6877 H   0  0  0  0  0
   11.6397    2.2885   -1.8299 H   0  0  0  0  0
   13.3948    2.3865   -5.8020 H   0  0  0  0  0
   14.2856    5.6055   -3.9307 H   0  0  0  0  0
   17.1171    6.7503   -6.9014 H   0  0  0  0  0
   16.5758    4.7426   -8.2362 H   0  0  0  0  0
   14.8865    3.1399   -7.4457 H   0  0  0  0  0
   -0.5208    3.2647    0.7585 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  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  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
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  3  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
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 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542879

>  <PubChem CID>
45260707

>  <Formula>
C20H23Cl2N3O5

>  <Molecular Weight>
456.320000

>  <IUPAC Name>
4-(3-ethyl-2,4-dioxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)but-2-ynyl N-(3-chlorophenyl)carbamate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1C(=O)C2(CCN(CC2)CC#CCOC(=O)NC3=CC(=CC=C3)Cl)OC1=O.Cl

>  <Isomeric SMILES>
CCN1C(=O)C2(CCN(CC2)CC#CCOC(=O)NC3=CC(=CC=C3)Cl)OC1=O.Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClN3O5.ClH/c1-2-24-17(25)20(29-19(24)27)8-11-23(12-9-20)10-3-4-13-28-18(26)22-16-7-5-6-15(21)14-16;/h5-7,14H,2,8-13H2,1H3,(H,22,26);1H

>  <InChI Key>
IEYNAZLHSLWZLC-UHFFFAOYSA-N

