
 CHEMBL340413

 57 59  0  0  0  0  0  0  0  0999 V2000
   -0.7530   -3.9573    3.0425 C   0  0  0  0  0
   -0.6227   -3.9207    1.5327 C   0  0  0  0  0
   -0.3102   -2.4572    1.2606 C   0  0  0  0  0
    0.6771   -2.0535    2.3821 C   0  0  0  0  0
    0.3452   -3.0245    3.5464 C   0  0  0  0  0
    0.4801   -0.5873    2.8136 C   0  0  0  0  0
    0.9557    0.4043    1.7496 C   0  0  0  0  0
    2.3514    0.1950    1.3491 N   0  0  0  0  0
    2.6066   -1.1843    0.9239 C   0  0  0  0  0
    2.1478   -2.2382    1.9388 C   0  0  0  0  0
    3.2699    0.6502    2.3194 N   0  0  0  0  0
    3.7513    1.9505    2.2418 C   0  0  0  0  0
    3.3676    2.8013    1.4406 O   0  0  0  0  0
    4.7674    2.2875    3.3500 C   0  0  0  0  0
    5.8265    3.2784    2.8530 C   0  0  0  0  0
    6.7138    2.6802    1.7667 C   0  0  0  0  0
    7.7538    3.6738    1.3391 C   0  0  0  0  0
    7.6325    4.5254    0.4763 O   0  0  0  0  0
    8.8874    3.5797    2.0586 O   0  0  0  0  0
    4.0314    2.8849    4.4654 N   0  0  0  0  0
    3.4157    2.0930    5.4064 C   0  0  0  0  0
    3.4619    0.8672    5.3664 O   0  0  0  0  0
    2.6478    2.7936    6.4717 C   0  0  0  0  0
    2.9400    4.1091    6.8505 C   0  0  0  0  0
    2.1986    4.7166    7.8650 C   0  0  0  0  0
    1.1744    4.0290    8.5103 C   0  0  0  0  0
    0.8983    2.7153    8.1397 C   0  0  0  0  0
    1.6296    2.0911    7.1296 C   0  0  0  0  0
   -0.3585    1.8533    8.9377 Cl  0  0  0  0  0
    2.5610    6.3340    8.3296 Cl  0  0  0  0  0
   -0.6526   -4.9694    3.4452 H   0  0  0  0  0
   -1.7344   -3.5715    3.3439 H   0  0  0  0  0
    0.2023   -4.5614    1.2014 H   0  0  0  0  0
   -1.5364   -4.2510    1.0302 H   0  0  0  0  0
    0.0828   -2.3183    0.2501 H   0  0  0  0  0
   -1.2387   -1.8760    1.3322 H   0  0  0  0  0
    0.0093   -2.5022    4.4494 H   0  0  0  0  0
    1.2231   -3.6168    3.8306 H   0  0  0  0  0
   -0.5770   -0.3947    3.0371 H   0  0  0  0  0
    1.0284   -0.4022    3.7469 H   0  0  0  0  0
    0.3206    0.3231    0.8596 H   0  0  0  0  0
    0.8168    1.4294    2.1166 H   0  0  0  0  0
    3.6741   -1.3218    0.7109 H   0  0  0  0  0
    2.0994   -1.3501   -0.0344 H   0  0  0  0  0
    2.2950   -3.2362    1.5072 H   0  0  0  0  0
    2.8028   -2.1840    2.8184 H   0  0  0  0  0
    3.3913    0.1323    3.1917 H   0  0  0  0  0
    5.2561    1.3684    3.6940 H   0  0  0  0  0
    6.4516    3.5929    3.6994 H   0  0  0  0  0
    5.3522    4.1959    2.4787 H   0  0  0  0  0
    6.1375    2.3980    0.8791 H   0  0  0  0  0
    7.2116    1.7694    2.1192 H   0  0  0  0  0
    9.4598    4.2828    1.6847 H   0  0  0  0  0
    3.6679    3.8190    4.3123 H   0  0  0  0  0
    3.7543    4.6596    6.3869 H   0  0  0  0  0
    0.6017    4.5091    9.2999 H   0  0  0  0  0
    1.4096    1.0617    6.8536 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL340413

>  <PubChem CID>
44349069

>  <Formula>
C21H27Cl2N3O4

>  <Molecular Weight>
456.364000

>  <IUPAC Name>
5-(8-azaspiro[4.5]decan-8-ylamino)-4-[(3,5-dichlorobenzoyl)amino]-5-oxopentanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC2(C1)CCN(CC2)NC(=O)C(CCC(=O)O)NC(=O)C3=CC(=CC(=C3)Cl)Cl

>  <Isomeric SMILES>
C1CCC2(C1)CCN(CC2)NC(=O)C(CCC(=O)O)NC(=O)C3=CC(=CC(=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H27Cl2N3O4/c22-15-11-14(12-16(23)13-15)19(29)24-17(3-4-18(27)28)20(30)25-26-9-7-21(8-10-26)5-1-2-6-21/h11-13,17H,1-10H2,(H,24,29)(H,25,30)(H,27,28)

>  <InChI Key>
COZGZMCLUAHPHG-UHFFFAOYSA-N

