
 CHEMBL2111827

 57 59  0  0  0  0  0  0  0  0999 V2000
   -0.0222   -4.3645    2.8535 C   0  0  0  0  0
    0.0896   -4.2701    1.3445 C   0  0  0  0  0
    0.1875   -2.7707    1.1097 C   0  0  0  0  0
    1.1192   -2.2622    2.2348 C   0  0  0  0  0
    0.9240   -3.2894    3.3814 C   0  0  0  0  0
    0.7311   -0.8436    2.6959 C   0  0  0  0  0
    1.0878    0.2285    1.6629 C   0  0  0  0  0
    2.5023    0.2052    1.2746 N   0  0  0  0  0
    2.9129   -1.1188    0.7936 C   0  0  0  0  0
    2.5978   -2.2511    1.7789 C   0  0  0  0  0
    3.3450    0.6729    2.3009 N   0  0  0  0  0
    3.8199    1.9797    2.2792 C   0  0  0  0  0
    3.4546    2.8566    1.4976 O   0  0  0  0  0
    4.8283    2.2507    3.4140 C   0  0  0  0  0
    5.7696    3.4041    3.0313 C   0  0  0  0  0
    6.8188    3.7236    4.0935 C   0  0  0  0  0
    7.7303    2.5619    4.3636 C   0  0  0  0  0
    7.6307    1.7724    5.2854 O   0  0  0  0  0
    8.6983    2.4339    3.4396 O   0  0  0  0  0
    4.1056    2.5647    4.6427 N   0  0  0  0  0
    3.6233    1.5669    5.4608 C   0  0  0  0  0
    3.6587    0.3830    5.1505 O   0  0  0  0  0
    3.0154    2.0098    6.7478 C   0  0  0  0  0
    3.3823    3.2201    7.3504 C   0  0  0  0  0
    2.8082    3.5881    8.5669 C   0  0  0  0  0
    1.8810    2.7623    9.1958 C   0  0  0  0  0
    1.5349    1.5510    8.6004 C   0  0  0  0  0
    2.0985    1.1664    7.3840 C   0  0  0  0  0
    0.4005    0.5180    9.3791 Cl  0  0  0  0  0
    3.2599    5.0779    9.3014 Cl  0  0  0  0  0
    0.2333   -5.3600    3.2288 H   0  0  0  0  0
   -1.0485   -4.1405    3.1680 H   0  0  0  0  0
    0.9949   -4.7779    0.9928 H   0  0  0  0  0
   -0.7714   -4.7145    0.8371 H   0  0  0  0  0
    0.5479   -2.5504    0.1011 H   0  0  0  0  0
   -0.8127   -2.3286    1.2026 H   0  0  0  0  0
    0.5069   -2.8358    4.2876 H   0  0  0  0  0
    1.8767   -3.7501    3.6684 H   0  0  0  0  0
   -0.3438   -0.7926    2.9097 H   0  0  0  0  0
    1.2396   -0.6128    3.6413 H   0  0  0  0  0
    0.4741    0.0918    0.7635 H   0  0  0  0  0
    0.8216    1.2188    2.0531 H   0  0  0  0  0
    3.9875   -1.1188    0.5699 H   0  0  0  0  0
    2.4188   -1.3115   -0.1662 H   0  0  0  0  0
    2.8654   -3.2096    1.3175 H   0  0  0  0  0
    3.2489   -2.1435    2.6567 H   0  0  0  0  0
    3.4870    0.1185    3.1508 H   0  0  0  0  0
    5.4139    1.3359    3.5693 H   0  0  0  0  0
    5.1856    4.3152    2.8459 H   0  0  0  0  0
    6.2688    3.1574    2.0856 H   0  0  0  0  0
    6.3534    4.0220    5.0395 H   0  0  0  0  0
    7.4300    4.5770    3.7768 H   0  0  0  0  0
    9.2134    1.6520    3.7315 H   0  0  0  0  0
    3.7182    3.4971    4.7291 H   0  0  0  0  0
    4.1327    3.8655    6.9021 H   0  0  0  0  0
    1.4399    3.0549   10.1450 H   0  0  0  0  0
    1.8284    0.2132    6.9339 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>
CHEMBL2111827

>  <PubChem CID>
71449051

>  <Formula>
C21H27Cl2N3O4

>  <Molecular Weight>
456.364000

>  <IUPAC Name>
(4S)-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@H](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)/t17-/m0/s1

>  <InChI Key>
COZGZMCLUAHPHG-KRWDZBQOSA-N

