
 CHEMBL553507

 79 82  0  0  0  0  0  0  0  0999 V2000
   -1.1313    0.3482    6.7169 C   0  0  0  0  0
   -1.0870    1.8480    7.0038 C   0  0  0  0  0
   -0.0727    2.4662    6.2948 O   0  0  0  0  0
    1.2561    2.2959    6.5372 C   0  0  0  0  0
    1.6366    1.6327    7.4916 O   0  0  0  0  0
    2.2720    2.9328    5.6216 C   0  0  0  0  0
    2.0768    4.4598    5.5077 C   0  0  0  0  0
    2.5628    4.8730    4.0828 C   0  0  0  0  0
    4.0824    5.1729    4.0029 C   0  0  0  0  0
    4.4450    6.4504    4.7730 C   0  0  0  0  0
    3.6073    7.5615    4.3180 N   0  0  0  0  0
    2.1568    7.3532    4.3790 C   0  0  0  0  0
    1.7835    6.1079    3.5598 C   0  0  0  0  0
    4.1229    8.7584    3.8569 C   0  0  0  0  0
    3.3506    9.6400    3.5019 O   0  0  0  0  0
    5.6365    9.0423    3.7782 C   0  0  0  0  0
    5.8613   10.4901    3.2351 C   0  0  0  0  0
    7.2955   10.8953    3.0585 C   0  0  0  0  0
    8.1530   10.5207    2.0278 C   0  0  0  0  0
    9.3756   11.0646    2.2306 N   0  0  0  0  0
    9.3008   11.7637    3.3780 C   0  0  0  0  0
   10.3228   12.4694    4.0116 C   0  0  0  0  0
   10.0240   13.1075    5.2309 C   0  0  0  0  0
    8.7226   13.0345    5.7767 C   0  0  0  0  0
    7.7124   12.3204    5.1054 C   0  0  0  0  0
    8.0406   11.6909    3.9056 C   0  0  0  0  0
    6.2441    8.9013    5.1078 N   0  0  0  0  0
    7.5916    8.7471    5.2988 C   0  0  0  0  0
    8.3437    8.6919    4.3353 O   0  0  0  0  0
    8.1709    8.6129    6.7066 C   0  0  0  0  0
    7.6675    7.3068    7.3410 C   0  0  0  0  0
    9.7195    8.5890    6.6662 C   0  0  0  0  0
    7.7294    9.7482    7.5269 N   0  0  0  0  0
    2.2818    3.5992    3.3396 C   0  0  0  0  0
    2.2765    3.4071    1.9523 C   0  0  0  0  0
    2.0908    2.1113    1.4460 C   0  0  0  0  0
    1.9442    1.0230    2.3241 C   0  0  0  0  0
    1.9772    1.2278    3.7100 C   0  0  0  0  0
    2.1325    2.5296    4.1968 C   0  0  0  0  0
    0.0904   -2.3293    0.9608 Cl  0  0  0  0  0
   -1.9768   -0.1109    7.2715 H   0  0  0  0  0
   -0.1913   -0.1471    7.0351 H   0  0  0  0  0
   -1.2812    0.1767    5.6299 H   0  0  0  0  0
   -0.9681    2.0383    8.0928 H   0  0  0  0  0
   -2.0548    2.2857    6.6809 H   0  0  0  0  0
    3.3076    2.6801    5.9383 H   0  0  0  0  0
    0.9712    4.6089    5.4815 H   0  0  0  0  0
    2.4288    5.0541    6.3756 H   0  0  0  0  0
    4.6772    4.3188    4.3975 H   0  0  0  0  0
    4.3646    5.3238    2.9370 H   0  0  0  0  0
    4.2651    6.2906    5.8559 H   0  0  0  0  0
    5.5286    6.6218    4.6462 H   0  0  0  0  0
    1.5743    8.2159    3.9936 H   0  0  0  0  0
    1.8532    7.2105    5.4389 H   0  0  0  0  0
    0.6865    5.9353    3.6035 H   0  0  0  0  0
    2.0521    6.3003    2.4978 H   0  0  0  0  0
    6.0663    8.2919    3.0792 H   0  0  0  0  0
    5.3896   11.1843    3.9633 H   0  0  0  0  0
    5.3471   10.6446    2.2617 H   0  0  0  0  0
    7.9003    9.8906    1.1843 H   0  0  0  0  0
   10.2167   10.9500    1.6210 H   0  0  0  0  0
   11.3172   12.5141    3.5889 H   0  0  0  0  0
   10.7972   13.6533    5.7573 H   0  0  0  0  0
    8.5022   13.5192    6.7166 H   0  0  0  0  0
    6.7192   12.2494    5.5280 H   0  0  0  0  0
    5.6260    8.8816    5.9329 H   0  0  0  0  0
    6.5604    7.3000    7.4199 H   0  0  0  0  0
    8.0848    7.1858    8.3642 H   0  0  0  0  0
    7.9839    6.4329    6.7305 H   0  0  0  0  0
   10.1086    9.5276    6.2133 H   0  0  0  0  0
   10.0888    7.7308    6.0626 H   0  0  0  0  0
   10.1402    8.5023    7.6898 H   0  0  0  0  0
    8.1131   10.6399    7.1435 H   0  0  0  0  0
    8.0859    9.6498    8.5063 H   0  0  0  0  0
    2.4213    4.2393    1.2763 H   0  0  0  0  0
    2.0813    1.9450    0.3761 H   0  0  0  0  0
    1.8215    0.0228    1.9301 H   0  0  0  0  0
    1.8903    0.3904    4.3901 H   0  0  0  0  0
    0.8723   -2.3943   -0.1692 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 12 54  1  0  0  0
 13 55  1  0  0  0
 13 56  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 27  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 17 59  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 62  1  0  0  0
 23 24  2  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 25 26  2  0  0  0
 25 65  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 32 72  1  0  0  0
 33 73  1  0  0  0
 33 74  1  0  0  0
 34 39  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 75  1  0  0  0
 36 37  2  0  0  0
 36 76  1  0  0  0
 37 38  1  0  0  0
 37 77  1  0  0  0
 38 39  2  0  0  0
 38 78  1  0  0  0
 40 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553507

>  <PubChem CID>
45260809

>  <Formula>
C31H39ClN4O4

>  <Molecular Weight>
567.127000

>  <IUPAC Name>
ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1CC2(CCN(CC2)C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15.Cl

>  <Isomeric SMILES>
CCOC(=O)[C@H]1CC2(CCN(CC2)C(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15.Cl

>  <InChI Std. ID>
InChI=1S/C31H38N4O4.ClH/c1-4-39-28(37)23-18-31(24-11-7-5-10-22(23)24)13-15-35(16-14-31)27(36)26(34-29(38)30(2,3)32)17-20-19-33-25-12-8-6-9-21(20)25;/h5-12,19,23,26,33H,4,13-18,32H2,1-3H3,(H,34,38);1H/t23-,26+;/m0./s1

>  <InChI Key>
ABXKBWDKRQTVKD-HWJSIUBNSA-N

