
 CHEMBL553507

 77 81  0  0  0  0  0  0  0  0999 V2000
    2.2974   -0.6281    1.6997 C   0  0  0  0  0
    1.9307    0.1441    0.4483 C   0  0  0  0  0
    2.8102    1.2737    0.3262 O   0  0  0  0  0
    3.5630    1.3545   -0.8088 C   0  0  0  0  0
    3.6128    0.4790   -1.6637 O   0  0  0  0  0
    4.3961    2.6318   -0.8202 C   0  0  0  0  0
    3.7260    3.8002   -0.0605 C   0  0  0  0  0
    4.2577    5.1223   -0.6746 C   0  0  0  0  0
    5.5933    5.5804   -0.0656 C   0  0  0  0  0
    5.4624    6.0367    1.3857 C   0  0  0  0  0
    4.3407    6.9420    1.6398 N   0  0  0  0  0
    3.0833    6.6618    0.9394 C   0  0  0  0  0
    3.2542    6.2694   -0.5215 C   0  0  0  0  0
    4.1696    7.5529    2.8926 C   0  0  0  0  0
    3.0576    7.9800    3.2363 O   0  0  0  0  0
    5.3476    7.6128    3.8997 C   0  0  0  0  0
    5.8938    9.0376    4.0924 C   0  0  0  0  0
    4.9489   10.0113    4.7373 C   0  0  0  0  0
    4.1035   10.8795    4.0744 C   0  0  0  0  0
    3.3583   11.5520    5.0031 N   0  0  0  0  0
    3.7177   11.1663    6.2724 C   0  0  0  0  0
    3.2192   11.5813    7.5135 C   0  0  0  0  0
    3.7798   11.0134    8.6605 C   0  0  0  0  0
    4.8017   10.0722    8.5665 C   0  0  0  0  0
    5.2863    9.6672    7.3165 C   0  0  0  0  0
    4.7320   10.2173    6.1413 C   0  0  0  0  0
    4.7951    7.0482    5.1323 N   0  0  0  0  0
    4.9613    5.7247    5.4555 C   0  0  0  0  0
    5.7794    5.0059    4.8782 O   0  0  0  0  0
    3.9985    5.1565    6.5439 C   0  0  0  0  0
    3.5785    6.1889    7.5948 C   0  0  0  0  0
    2.7695    4.5836    5.8323 C   0  0  0  0  0
    4.6982    4.0569    7.2511 N   0  0  0  0  0
    4.4700    4.6696   -2.1015 C   0  0  0  0  0
    4.6098    5.4559   -3.2383 C   0  0  0  0  0
    4.8784    4.8325   -4.4574 C   0  0  0  0  0
    5.0237    3.4416   -4.5279 C   0  0  0  0  0
    4.8826    2.6543   -3.3840 C   0  0  0  0  0
    4.5787    3.2709   -2.1776 C   0  0  0  0  0
    1.6156   -1.4701    1.8500 H   0  0  0  0  0
    2.2554    0.0210    2.5805 H   0  0  0  0  0
    3.3210   -1.0101    1.6310 H   0  0  0  0  0
    0.9122    0.5353    0.5397 H   0  0  0  0  0
    1.9542   -0.5173   -0.4237 H   0  0  0  0  0
    5.3776    2.4092   -0.3856 H   0  0  0  0  0
    2.6350    3.7492   -0.1976 H   0  0  0  0  0
    3.9025    3.7211    1.0176 H   0  0  0  0  0
    6.3544    4.7922   -0.1265 H   0  0  0  0  0
    5.9852    6.4215   -0.6555 H   0  0  0  0  0
    5.3490    5.1746    2.0523 H   0  0  0  0  0
    6.3949    6.5419    1.6541 H   0  0  0  0  0
    2.4369    7.5463    0.9889 H   0  0  0  0  0
    2.5726    5.8640    1.4939 H   0  0  0  0  0
    2.2785    5.9989   -0.9447 H   0  0  0  0  0
    3.5973    7.1498   -1.0804 H   0  0  0  0  0
    6.1785    6.9823    3.5866 H   0  0  0  0  0
    6.2128    9.4372    3.1213 H   0  0  0  0  0
    6.7984    8.9838    4.7133 H   0  0  0  0  0
    3.9408   11.0446    3.0175 H   0  0  0  0  0
    2.6365   12.2265    4.7917 H   0  0  0  0  0
    2.4237   12.3153    7.5887 H   0  0  0  0  0
    3.4124   11.3134    9.6393 H   0  0  0  0  0
    5.2259    9.6453    9.4720 H   0  0  0  0  0
    6.0799    8.9280    7.2584 H   0  0  0  0  0
    3.9529    7.5225    5.4469 H   0  0  0  0  0
    4.4479    6.6965    8.0267 H   0  0  0  0  0
    3.0193    5.7210    8.4139 H   0  0  0  0  0
    2.9230    6.9566    7.1687 H   0  0  0  0  0
    3.0482    3.7748    5.1455 H   0  0  0  0  0
    2.2675    5.3509    5.2316 H   0  0  0  0  0
    2.0411    4.1816    6.5452 H   0  0  0  0  0
    5.5296    4.4429    7.7015 H   0  0  0  0  0
    5.0753    3.4292    6.5341 H   0  0  0  0  0
    4.5261    6.5370   -3.1921 H   0  0  0  0  0
    4.9894    5.4308   -5.3584 H   0  0  0  0  0
    5.2501    2.9699   -5.4810 H   0  0  0  0  0
    5.0060    1.5766   -3.4530 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  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 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  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 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 12 53  1  0  0  0
 13 54  1  0  0  0
 13 55  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 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 21  1  0  0  0
 20 60  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 23 24  2  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 26  2  0  0  0
 25 64  1  0  0  0
 27 28  1  0  0  0
 27 65  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 66  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 32 69  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 72  1  0  0  0
 33 73  1  0  0  0
 34 39  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 74  1  0  0  0
 36 37  2  0  0  0
 36 75  1  0  0  0
 37 38  1  0  0  0
 37 76  1  0  0  0
 38 39  2  0  0  0
 38 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553507

>  <PubChem CID>
44314767

>  <Formula>
C31H38N4O4

>  <Molecular Weight>
530.669000

>  <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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C31H38N4O4/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)/t23-,26+/m0/s1

>  <InChI Key>
FOZKMUDHUVEEOZ-JYFHCDHNSA-N

