
 MLS000080402

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.9075   -0.1390    2.2566 C   0  0  0  0  0
    5.2590    0.6581    1.0111 C   0  0  0  0  0
    4.5644    2.0222    1.0053 C   0  0  0  0  0
    4.9005    2.8314   -0.2436 C   0  0  0  0  0
    6.3174    3.0334   -0.3425 O   0  0  0  0  0
    6.8231    4.1431    0.2352 C   0  0  0  0  0
    6.1617    4.9850    0.8312 O   0  0  0  0  0
    8.2967    4.2294    0.0501 C   0  0  0  0  0
    8.9945    4.9625    0.9450 C   0  0  0  0  0
   10.3578    5.1723    0.8035 O   0  0  0  0  0
   11.0736    4.5410   -0.1951 C   0  0  0  0  0
   10.4795    3.7843   -1.1356 C   0  0  0  0  0
    8.9719    3.5887   -1.1544 C   0  0  0  0  0
    8.3306    4.0305   -2.4603 C   0  0  0  0  0
    8.2173    5.2951   -3.0161 C   0  0  0  0  0
    7.5444    5.4151   -4.2352 C   0  0  0  0  0
    7.0032    4.2848   -4.8765 C   0  0  0  0  0
    7.1231    3.0130   -4.3109 C   0  0  0  0  0
    7.7859    2.9164   -3.1068 C   0  0  0  0  0
    8.0062    1.7665   -2.3594 N   0  0  0  0  0
    8.7031    2.0454   -1.1817 C   0  0  0  0  0
    9.0307    1.2208   -0.3407 O   0  0  0  0  0
   11.3497    3.1126   -2.1525 C   0  0  0  0  0
   10.8650    2.4502   -3.0675 O   0  0  0  0  0
   12.8491    3.3204   -2.0951 C   0  0  0  0  0
   13.3312    3.5951   -0.6841 C   0  0  0  0  0
   12.5553    4.7506   -0.0742 C   0  0  0  0  0
    8.4851    5.5959    2.0548 N   0  0  0  0  0
    5.4163   -1.1078    2.2421 H   0  0  0  0  0
    3.8299   -0.3211    2.3151 H   0  0  0  0  0
    5.2167    0.3934    3.1618 H   0  0  0  0  0
    4.9654    0.0878    0.1221 H   0  0  0  0  0
    6.3465    0.7856    0.9694 H   0  0  0  0  0
    4.8743    2.5815    1.8958 H   0  0  0  0  0
    3.4783    1.8863    1.0617 H   0  0  0  0  0
    4.3602    3.7852   -0.2529 H   0  0  0  0  0
    4.5922    2.2848   -1.1417 H   0  0  0  0  0
    8.6295    6.1708   -2.5248 H   0  0  0  0  0
    7.4364    6.3944   -4.6970 H   0  0  0  0  0
    6.4861    4.4051   -5.8260 H   0  0  0  0  0
    6.7083    2.1423   -4.8048 H   0  0  0  0  0
    7.7343    0.8324   -2.6227 H   0  0  0  0  0
   13.1024    4.1506   -2.7636 H   0  0  0  0  0
   13.3384    2.4144   -2.4696 H   0  0  0  0  0
   14.4031    3.8225   -0.6892 H   0  0  0  0  0
   13.1961    2.6973   -0.0668 H   0  0  0  0  0
   12.8383    4.8452    0.9808 H   0  0  0  0  0
   12.8232    5.6936   -0.5661 H   0  0  0  0  0
    9.0075    6.4322    2.2948 H   0  0  0  0  0
    7.4742    5.7578    2.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
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 19 20  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
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 28 50  1  0  0  0
M  END

>  <Chemical Name>
MLS000080402

>  <PubChem CID>
661495

>  <Formula>
C21H22N2O5

>  <Molecular Weight>
382.416000

>  <IUPAC Name>
butyl (3S)-2'-amino-2,5'-dioxospiro[1H-indole-3,4'-7,8-dihydro-6H-chromene]-3'-carboxylate

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCOC(=O)C1=C(OC2=C(C13C4=CC=CC=C4NC3=O)C(=O)CCC2)N

>  <Isomeric SMILES>
CCCCOC(=O)C1=C(OC2=C([C@@]13C4=CC=CC=C4NC3=O)C(=O)CCC2)N

>  <InChI Std. ID>
InChI=1S/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m0/s1

>  <InChI Key>
ACHYNZGQYRJFBC-NRFANRHFSA-N

