
 CHEMBL319279

 61 65  0  0  0  0  0  0  0  0999 V2000
    6.2862   -3.3334   -9.6083 C   0  0  0  0  0
    6.1991   -4.0166   -8.3988 C   0  0  0  0  0
    6.0812   -3.3080   -7.1956 C   0  0  0  0  0
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    6.1186   -1.1163   -5.8816 C   0  0  0  0  0
    4.7210   -0.7411   -5.3670 C   0  0  0  0  0
    4.7850    0.0851   -4.1006 C   0  0  0  0  0
    3.8539   -0.1129   -2.9268 C   0  0  0  0  0
    5.3280   -0.5045   -2.7882 C   0  0  0  0  0
    6.3160    0.2781   -1.9112 C   0  0  0  0  0
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    6.8710   -3.2515    1.3410 C   0  0  0  0  0
    7.6227   -3.9726    2.2783 C   0  0  0  0  0
    8.2326   -3.3203    3.3520 C   0  0  0  0  0
    8.0692   -1.9458    3.5102 C   0  0  0  0  0
    7.3089   -1.2304    2.5825 C   0  0  0  0  0
    7.1477    0.1208    2.8116 O   0  0  0  0  0
    5.9653    0.6560    2.3487 C   0  0  0  0  0
    5.4480    1.7489    3.0427 C   0  0  0  0  0
    4.1762    2.2210    2.7266 C   0  0  0  0  0
    3.4311    1.5954    1.7258 C   0  0  0  0  0
    3.9809    0.5430    0.9893 C   0  0  0  0  0
    5.2738    0.0899    1.2673 C   0  0  0  0  0
    7.5729    0.6972   -2.7743 C   0  0  0  0  0
    8.3934   -0.0372   -3.3011 O   0  0  0  0  0
    7.6720    2.0448   -2.9416 O   0  0  0  0  0
    5.6254    1.5143   -1.4861 N   0  0  0  0  0
    2.7891   -1.1280   -2.8802 C   0  0  0  0  0
    2.9442   -2.3232   -3.0014 O   0  0  0  0  0
    1.5783   -0.5783   -2.6460 O   0  0  0  0  0
    6.3473   -3.8847  -10.5438 H   0  0  0  0  0
    6.2160   -5.1042   -8.3898 H   0  0  0  0  0
    5.9579   -3.8777   -6.2778 H   0  0  0  0  0
    6.2417   -0.1452   -8.4321 H   0  0  0  0  0
    6.3160   -1.4027  -10.5543 H   0  0  0  0  0
    6.7114   -0.2012   -6.0197 H   0  0  0  0  0
    6.6517   -1.6885   -5.1123 H   0  0  0  0  0
    4.1377   -1.6525   -5.2146 H   0  0  0  0  0
    4.1938   -0.1571   -6.1341 H   0  0  0  0  0
    4.9314    1.1382   -4.3348 H   0  0  0  0  0
    3.5256    0.8229   -2.4808 H   0  0  0  0  0
    5.5603   -1.5668   -2.7988 H   0  0  0  0  0
    7.6813    0.0760   -0.2345 H   0  0  0  0  0
    7.3934   -1.4166   -1.0810 H   0  0  0  0  0
    5.1485   -1.6555    0.0419 H   0  0  0  0  0
    6.4003   -3.7820    0.5176 H   0  0  0  0  0
    7.7377   -5.0490    2.1700 H   0  0  0  0  0
    8.8295   -3.8829    4.0663 H   0  0  0  0  0
    8.5192   -1.4370    4.3585 H   0  0  0  0  0
    6.0187    2.2070    3.8454 H   0  0  0  0  0
    3.7557    3.0599    3.2749 H   0  0  0  0  0
    2.4210    1.9338    1.5099 H   0  0  0  0  0
    3.3988    0.0859    0.1939 H   0  0  0  0  0
    8.4502    2.1680   -3.5257 H   0  0  0  0  0
    5.8697    2.2379   -2.1706 H   0  0  0  0  0
    6.0186    1.8461   -0.6081 H   0  0  0  0  0
    0.9772   -1.3474   -2.5916 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 31  1  0  0  0
 12 28  1  0  0  0
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 13 14  1  0  0  0
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 20 21  1  0  0  0
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 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319279

>  <PubChem CID>
10456810

>  <Formula>
C28H27NO5

>  <Molecular Weight>
457.526000

>  <IUPAC Name>
(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-(2-phenylethyl)cyclopropane-1-carboxylic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CCC2C(C2C(CC3C4=CC=CC=C4OC5=CC=CC=C35)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC[C@@H]2[C@@H]([C@H]2C(CC3C4=CC=CC=C4OC5=CC=CC=C35)(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C28H27NO5/c29-28(27(32)33,25-20(24(25)26(30)31)15-14-17-8-2-1-3-9-17)16-21-18-10-4-6-12-22(18)34-23-13-7-5-11-19(21)23/h1-13,20-21,24-25H,14-16,29H2,(H,30,31)(H,32,33)/t20-,24+,25+,28?/m1/s1

>  <InChI Key>
BCMKQOREHHIJIN-KOUVAXTNSA-N

