
 CHEMBL275093

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.5600   -1.4760    1.7872 C   0  0  0  0  0
    2.0247   -0.5370    0.7044 C   0  0  0  0  0
    2.9242    0.6953    0.5605 C   0  0  0  0  0
    1.9029   -1.2567   -0.6763 C   0  0  0  0  0
    0.8389   -1.3098   -1.2944 O   0  0  0  0  0
    3.0762   -1.7634   -1.1848 N   0  0  0  0  0
    3.1273   -2.4271   -2.4936 C   0  0  0  0  0
    4.4964   -2.1957   -3.1572 C   0  0  0  0  0
    4.7465   -0.7728   -3.5505 C   0  0  0  0  0
    5.4479    0.1633   -2.8153 C   0  0  0  0  0
    5.4766    1.3333   -3.5233 N   0  0  0  0  0
    4.8176    1.1809   -4.7200 C   0  0  0  0  0
    4.6151    2.0979   -5.7582 C   0  0  0  0  0
    3.8967    1.6644   -6.8756 C   0  0  0  0  0
    3.3999    0.3660   -6.9479 C   0  0  0  0  0
    3.6142   -0.5388   -5.9015 C   0  0  0  0  0
    4.3386   -0.1287   -4.7630 C   0  0  0  0  0
    2.9730   -3.9548   -2.2958 C   0  0  0  0  0
    3.3561   -4.4669   -1.2359 O   0  0  0  0  0
    2.5412   -4.7430   -3.3738 N   0  0  0  0  0
    2.2179   -4.1937   -4.6901 C   0  0  0  0  0
    1.2974   -5.0858   -5.5090 C   0  0  0  0  0
    1.8433   -6.5059   -5.5875 C   0  0  0  0  0
    2.0020   -7.1138   -4.1801 C   0  0  0  0  0
    2.8854   -6.1735   -3.3125 C   0  0  0  0  0
    2.6281   -8.5048   -4.3328 C   0  0  0  0  0
    2.6045   -9.2423   -3.0247 C   0  0  0  0  0
    3.4590  -10.0686   -2.7238 O   0  0  0  0  0
    1.4482   -8.9805   -2.1522 C   0  0  0  0  0
    1.2539   -9.7239   -0.9849 C   0  0  0  0  0
    0.1273   -9.4859   -0.1977 C   0  0  0  0  0
   -0.8001   -8.5158   -0.5817 C   0  0  0  0  0
   -0.5974   -7.7738   -1.7470 C   0  0  0  0  0
    0.5367   -7.9949   -2.5263 C   0  0  0  0  0
    0.6689   -7.2112   -3.6380 O   0  0  0  0  0
    0.6779   -0.0758    1.1240 N   0  0  0  0  0
    1.9578   -2.3890    1.8561 H   0  0  0  0  0
    2.5554   -0.9921    2.7715 H   0  0  0  0  0
    3.5926   -1.7812    1.5865 H   0  0  0  0  0
    2.9687    1.2719    1.4918 H   0  0  0  0  0
    2.5624    1.3617   -0.2319 H   0  0  0  0  0
    3.9505    0.4133    0.2994 H   0  0  0  0  0
    3.8055   -2.0184   -0.5318 H   0  0  0  0  0
    2.3131   -2.0254   -3.0988 H   0  0  0  0  0
    4.6099   -2.8233   -4.0478 H   0  0  0  0  0
    5.2950   -2.5201   -2.4747 H   0  0  0  0  0
    5.9305    0.0942   -1.8496 H   0  0  0  0  0
    5.9249    2.1872   -3.2218 H   0  0  0  0  0
    5.0010    3.1105   -5.7046 H   0  0  0  0  0
    3.7233    2.3531   -7.6993 H   0  0  0  0  0
    2.8410    0.0509   -7.8255 H   0  0  0  0  0
    3.2234   -1.5470   -5.9764 H   0  0  0  0  0
    3.1630   -4.0533   -5.2254 H   0  0  0  0  0
    1.7411   -3.2174   -4.5897 H   0  0  0  0  0
    1.1917   -4.6740   -6.5192 H   0  0  0  0  0
    0.2954   -5.0930   -5.0633 H   0  0  0  0  0
    1.1482   -7.1093   -6.1846 H   0  0  0  0  0
    2.8070   -6.4989   -6.1126 H   0  0  0  0  0
    2.8660   -6.4947   -2.2661 H   0  0  0  0  0
    3.9298   -6.2387   -3.6455 H   0  0  0  0  0
    3.6650   -8.4273   -4.6797 H   0  0  0  0  0
    2.0671   -9.1160   -5.0508 H   0  0  0  0  0
    1.9708  -10.4880   -0.6923 H   0  0  0  0  0
   -0.0302  -10.0588    0.7130 H   0  0  0  0  0
   -1.6800   -8.3320    0.0303 H   0  0  0  0  0
   -1.3167   -7.0123   -2.0380 H   0  0  0  0  0
    0.0647   -0.8944    1.1467 H   0  0  0  0  0
    0.2933    0.4786    0.3537 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7 18  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 35  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL275093

>  <PubChem CID>
44269039

>  <Formula>
C28H32N4O4

>  <Molecular Weight>
488.588000

>  <IUPAC Name>
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[(2R)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl]propan-2-yl]-2-methylpropanamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC4(C3)CC(=O)C5=CC=CC=C5O4)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@]4(C3)CC(=O)C5=CC=CC=C5O4)N

>  <InChI Std. ID>
InChI=1S/C28H32N4O4/c1-27(2,29)26(35)31-22(14-18-16-30-21-10-5-3-8-19(18)21)25(34)32-13-7-12-28(17-32)15-23(33)20-9-4-6-11-24(20)36-28/h3-6,8-11,16,22,30H,7,12-15,17,29H2,1-2H3,(H,31,35)/t22-,28-/m1/s1

>  <InChI Key>
KXMBIAQXUZZYJL-SKCUWOTOSA-N

