
 CHEMBL296962

 60 64  0  0  0  0  0  0  0  0999 V2000
    1.3327    3.8970    1.9557 C   0  0  0  0  0
    1.8764    2.7131    1.1647 C   0  0  0  0  0
    0.8515    2.2500    0.1094 C   0  0  0  0  0
   -0.3651    2.3442    0.2474 O   0  0  0  0  0
    1.3693    1.5681   -0.9573 N   0  0  0  0  0
    3.1670    3.0699    0.5627 N   0  0  0  0  0
    4.3201    2.3494    0.7912 C   0  0  0  0  0
    4.3203    1.3259    1.4770 O   0  0  0  0  0
    5.6431    2.9293    0.2135 C   0  0  0  0  0
    6.5054    3.3695    1.3628 C   0  0  0  0  0
    6.7845    4.6574    1.6268 C   0  0  0  0  0
    6.2734    5.8510    0.8058 C   0  0  0  0  0
    7.4719    6.5451    0.1154 C   0  0  0  0  0
    8.3674    7.2932    1.1015 C   0  0  0  0  0
    7.6108    8.2462    1.9106 N   0  0  0  0  0
    6.5448    7.5894    2.6645 C   0  0  0  0  0
    5.5680    6.8503    1.7497 C   0  0  0  0  0
    5.3014    5.3437   -0.1992 N   0  0  0  0  0
    5.5028    4.0450   -0.6970 N   0  0  0  0  0
    5.0048    3.9695   -1.9870 C   0  0  0  0  0
    4.8908    2.9456   -2.6448 O   0  0  0  0  0
    4.5827    5.2330   -2.3280 N   0  0  0  0  0
    4.7932    6.1059   -1.2761 C   0  0  0  0  0
    4.6336    7.3161   -1.3034 O   0  0  0  0  0
    4.0127    5.5932   -3.6060 C   0  0  0  0  0
    2.5080    5.4381   -3.6124 C   0  0  0  0  0
    1.9258    4.1648   -3.4835 C   0  0  0  0  0
    0.5517    4.0723   -3.4500 C   0  0  0  0  0
   -0.2508    5.1798   -3.5673 C   0  0  0  0  0
    0.2779    6.4417   -3.7290 C   0  0  0  0  0
    1.6719    6.5704   -3.7429 C   0  0  0  0  0
   -1.5724    4.8689   -3.5045 O   0  0  0  0  0
   -1.5059    3.4466   -3.2639 C   0  0  0  0  0
   -0.1602    2.9233   -3.3002 O   0  0  0  0  0
    2.0659    4.2477    2.6896 H   0  0  0  0  0
    0.4165    3.6267    2.4908 H   0  0  0  0  0
    1.0950    4.7364    1.2922 H   0  0  0  0  0
    2.0181    1.8691    1.8500 H   0  0  0  0  0
    2.3612    1.5536   -1.1400 H   0  0  0  0  0
    0.7311    1.3067   -1.6977 H   0  0  0  0  0
    3.2163    3.9234    0.0209 H   0  0  0  0  0
    6.1293    2.1188   -0.3415 H   0  0  0  0  0
    6.9082    2.5843    1.9991 H   0  0  0  0  0
    7.4293    4.8676    2.4776 H   0  0  0  0  0
    7.1166    7.2704   -0.6271 H   0  0  0  0  0
    8.0714    5.8152   -0.4441 H   0  0  0  0  0
    8.9087    6.5957    1.7509 H   0  0  0  0  0
    9.1348    7.8421    0.5433 H   0  0  0  0  0
    7.2034    8.9599    1.3029 H   0  0  0  0  0
    5.9987    8.3506    3.2333 H   0  0  0  0  0
    6.9785    6.9135    3.4104 H   0  0  0  0  0
    4.8157    6.3338    2.3610 H   0  0  0  0  0
    5.0163    7.5989    1.1683 H   0  0  0  0  0
    4.4413    4.9544   -4.3869 H   0  0  0  0  0
    4.2902    6.6291   -3.8327 H   0  0  0  0  0
    2.5261    3.2649   -3.4067 H   0  0  0  0  0
   -0.3680    7.3068   -3.8324 H   0  0  0  0  0
    2.1056    7.5635   -3.8528 H   0  0  0  0  0
   -1.9417    3.2334   -2.2808 H   0  0  0  0  0
   -2.0967    2.9342   -4.0308 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
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 16 17  1  0  0  0
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 26 31  1  0  0  0
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 27 56  1  0  0  0
 28 34  1  0  0  0
 28 29  2  0  0  0
 29 32  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL296962

>  <PubChem CID>
11408794

>  <Formula>
C22H26N6O6

>  <Molecular Weight>
470.486000

>  <IUPAC Name>
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C(=O)N)NC(=O)C1C=CC2(CCNCC2)N3N1C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
C[C@@H](C(=O)N)NC(=O)C1C=CC2(CCNCC2)N3N1C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C22H26N6O6/c1-13(18(23)29)25-19(30)15-4-5-22(6-8-24-9-7-22)28-21(32)26(20(31)27(15)28)11-14-2-3-16-17(10-14)34-12-33-16/h2-5,10,13,15,24H,6-9,11-12H2,1H3,(H2,23,29)(H,25,30)/t13-,15?/m0/s1

>  <InChI Key>
ALCQOLFKKNMFCB-CFMCSPIPSA-N

