
 CHEMBL3585387

 61 64  0  0  0  0  0  0  0  0999 V2000
   -0.0474    1.1122    0.6928 C   0  0  0  0  0
    1.4551    1.1726    0.9647 C   0  0  0  0  0
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   -3.0479   -0.3855    0.6216 N   0  0  0  0  0
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    3.6343   -0.4320    4.4404 C   0  0  0  0  0
    4.2553   -1.3740    5.3295 O   0  0  0  0  0
    5.5993   -1.4970    5.0894 C   0  0  0  0  0
    6.3450   -2.1878    6.0425 C   0  0  0  0  0
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    7.6033   -1.1264    3.7843 C   0  0  0  0  0
    6.2267   -0.9858    3.9494 C   0  0  0  0  0
    5.5475   -0.3352    2.9516 O   0  0  0  0  0
    2.9896    2.3309   -3.2527 C   0  0  0  0  0
    3.4412    2.1652   -4.3683 O   0  0  0  0  0
    1.7705    3.2147   -2.9155 C   0  0  0  0  0
    1.8026    4.4243   -2.8024 O   0  0  0  0  0
    0.6552    2.4926   -2.7564 O   0  0  0  0  0
    3.5247    1.7666   -2.1601 O   0  0  0  0  0
   -0.2606    1.6513   -0.2389 H   0  0  0  0  0
   -0.5206    1.7192    1.4775 H   0  0  0  0  0
    2.0044    1.1575    0.0192 H   0  0  0  0  0
    1.6661    2.1591    1.3996 H   0  0  0  0  0
    2.0247   -1.9744    2.0151 H   0  0  0  0  0
    2.0610   -1.3721    0.3728 H   0  0  0  0  0
   -0.1020   -2.3833    0.8650 H   0  0  0  0  0
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   -3.9878   -0.4257    0.9862 H   0  0  0  0  0
   -2.8878   -1.9965   -0.5971 H   0  0  0  0  0
   -3.2030   -0.4243   -1.4200 H   0  0  0  0  0
   -2.1119   -2.3552   -2.6532 H   0  0  0  0  0
   -0.8433   -3.2210   -4.5224 H   0  0  0  0  0
    1.5378   -2.5980   -4.8401 H   0  0  0  0  0
    2.6031   -1.0394   -3.2333 H   0  0  0  0  0
    1.3364   -0.1259   -1.3800 H   0  0  0  0  0
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    8.3025   -2.8840    6.6136 H   0  0  0  0  0
    9.4228   -1.9324    4.6112 H   0  0  0  0  0
    8.0899   -0.7181    2.9033 H   0  0  0  0  0
   -0.0491    3.1459   -2.5681 H   0  0  0  0  0
    4.3003    1.2775   -2.5043 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
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 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3585387

>  <PubChem CID>
122179567

>  <Formula>
C24H27N3O7

>  <Molecular Weight>
469.494000

>  <IUPAC Name>
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H25N3O3.C2H2O4/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18;3-1(4)2(5)6/h1-9,18H,10-16H2,(H,23,26);(H,3,4)(H,5,6)

>  <InChI Key>
BCXYKBJATNURNF-UHFFFAOYSA-N

