
 CHEMBL552657

 82 85  0  0  0  0  0  0  0  0999 V2000
    2.8359    6.2719   -2.1078 C   0  0  0  0  0
    2.4025    5.8694   -0.7049 C   0  0  0  0  0
    3.0788    4.7342   -0.3012 O   0  0  0  0  0
    4.1044    4.7118    0.5890 C   0  0  0  0  0
    4.6749    5.7444    0.9191 O   0  0  0  0  0
    4.5593    3.3945    1.1421 C   0  0  0  0  0
    5.9568    2.9912    0.6229 C   0  0  0  0  0
    5.9551    2.8164   -0.9190 C   0  0  0  0  0
    6.9229    1.6440   -1.2668 C   0  0  0  0  0
    8.3859    2.0974   -1.5087 C   0  0  0  0  0
    8.5094    2.9065   -2.8091 C   0  0  0  0  0
    7.9502    2.1362   -3.9224 N   0  0  0  0  0
    6.5575    1.7090   -3.7771 C   0  0  0  0  0
    6.4270    0.8530   -2.5086 C   0  0  0  0  0
    8.7112    1.8595   -5.0435 C   0  0  0  0  0
    9.8594    2.2734   -5.1088 O   0  0  0  0  0
    8.1441    1.0868   -6.2379 C   0  0  0  0  0
    9.0757    1.0782   -7.4833 C   0  0  0  0  0
   10.4143    0.4107   -7.2603 C   0  0  0  0  0
   10.6326   -0.9189   -6.9105 C   0  0  0  0  0
   11.9587   -1.1579   -6.8037 N   0  0  0  0  0
   12.5824   -0.0031   -7.0890 C   0  0  0  0  0
   13.9554    0.2298   -7.1130 C   0  0  0  0  0
   14.3991    1.5214   -7.4487 C   0  0  0  0  0
   13.4656    2.5401   -7.7490 C   0  0  0  0  0
   12.0832    2.2726   -7.7132 C   0  0  0  0  0
   11.6721    0.9808   -7.3769 C   0  0  0  0  0
    7.7825   -0.2744   -5.8568 N   0  0  0  0  0
    6.8465   -0.9950   -6.5460 C   0  0  0  0  0
    6.2842   -0.4874   -7.5099 O   0  0  0  0  0
    6.4755   -2.4199   -6.1199 C   0  0  0  0  0
    6.0070   -2.4436   -4.6488 C   0  0  0  0  0
    5.3285   -2.9656   -7.0013 C   0  0  0  0  0
    7.6456   -3.2910   -6.2844 N   0  0  0  0  0
    6.8601    0.8676    0.0140 C   0  0  0  0  0
    7.3421   -0.4283    0.2383 C   0  0  0  0  0
    7.2807   -0.9636    1.5331 C   0  0  0  0  0
    6.7723   -0.1925    2.5925 C   0  0  0  0  0
    6.3164    1.1120    2.3576 C   0  0  0  0  0
    6.3521    1.6191    1.0534 C   0  0  0  0  0
    1.2857   -1.6379   -3.2198 Cl  0  0  0  0  0
    2.2430    7.1501   -2.4410 H   0  0  0  0  0
    2.6771    5.4367   -2.8217 H   0  0  0  0  0
    3.9117    6.5495   -2.1038 H   0  0  0  0  0
    1.3155    5.6405   -0.7035 H   0  0  0  0  0
    2.5728    6.7211   -0.0120 H   0  0  0  0  0
    3.8305    2.6130    0.8327 H   0  0  0  0  0
    4.5417    3.4426    2.2517 H   0  0  0  0  0
    6.7425    3.6993    0.9668 H   0  0  0  0  0
    4.9438    2.4091   -1.1519 H   0  0  0  0  0
    6.0206    3.7511   -1.5123 H   0  0  0  0  0
    8.7622    2.7004   -0.6532 H   0  0  0  0  0
    9.0322    1.1963   -1.6061 H   0  0  0  0  0
    7.9455    3.8567   -2.7118 H   0  0  0  0  0
    9.5749    3.1808   -2.9591 H   0  0  0  0  0
    6.1679    1.1300   -4.6314 H   0  0  0  0  0
    5.9089    2.6070   -3.6916 H   0  0  0  0  0
    5.3738    0.5211   -2.3767 H   0  0  0  0  0
    7.0506   -0.0555   -2.6458 H   0  0  0  0  0
    7.2303    1.6474   -6.5373 H   0  0  0  0  0
    9.2358    2.1305   -7.7978 H   0  0  0  0  0
    8.5664    0.5615   -8.3238 H   0  0  0  0  0
    9.8758   -1.6672   -6.7483 H   0  0  0  0  0
   12.4073   -2.0673   -6.5534 H   0  0  0  0  0
   14.6603   -0.5589   -6.8829 H   0  0  0  0  0
   15.4596    1.7351   -7.4787 H   0  0  0  0  0
   13.8160    3.5306   -8.0083 H   0  0  0  0  0
   11.3687    3.0510   -7.9433 H   0  0  0  0  0
    8.2131   -0.6822   -5.0125 H   0  0  0  0  0
    6.8119   -2.1117   -3.9622 H   0  0  0  0  0
    5.7288   -3.4773   -4.3489 H   0  0  0  0  0
    5.1254   -1.7834   -4.5041 H   0  0  0  0  0
    5.6281   -2.9801   -8.0712 H   0  0  0  0  0
    4.4186   -2.3346   -6.8951 H   0  0  0  0  0
    5.0624   -4.0033   -6.7050 H   0  0  0  0  0
    8.4059   -3.0109   -5.6246 H   0  0  0  0  0
    7.3963   -4.2841   -6.0688 H   0  0  0  0  0
    7.7616   -1.0119   -0.5704 H   0  0  0  0  0
    7.6424   -1.9659    1.7212 H   0  0  0  0  0
    6.7432   -0.6018    3.5940 H   0  0  0  0  0
    5.9436    1.7130    3.1766 H   0  0  0  0  0
    1.5445   -0.2997   -3.4052 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  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 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 18 61  1  0  0  0
 18 62  1  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 22  1  0  0  0
 21 64  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 65  1  0  0  0
 24 25  2  0  0  0
 24 66  1  0  0  0
 25 26  1  0  0  0
 25 67  1  0  0  0
 26 27  2  0  0  0
 26 68  1  0  0  0
 28 29  1  0  0  0
 28 69  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  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
 33 75  1  0  0  0
 34 76  1  0  0  0
 34 77  1  0  0  0
 35 40  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 78  1  0  0  0
 37 38  2  0  0  0
 37 79  1  0  0  0
 38 39  1  0  0  0
 38 80  1  0  0  0
 39 40  2  0  0  0
 39 81  1  0  0  0
 41 82  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552657

>  <PubChem CID>
45260765

>  <Formula>
C32H41ClN4O4

>  <Molecular Weight>
581.154000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)CC1CC2(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[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/C32H40N4O4.ClH/c1-4-40-28(37)18-21-19-32(25-11-7-5-9-23(21)25)13-15-36(16-14-32)29(38)27(35-30(39)31(2,3)33)17-22-20-34-26-12-8-6-10-24(22)26;/h5-12,20-21,27,34H,4,13-19,33H2,1-3H3,(H,35,39);1H/t21-,27-;/m1./s1

>  <InChI Key>
CTKQQELSAFLPSW-SIISZDPCSA-N

