
 CHEMBL420262

 72 75  0  0  0  0  0  0  0  0999 V2000
    0.2809    2.1065    2.9982 C   0  0  0  0  0
    1.7958    2.0774    3.1203 C   0  0  0  0  0
    2.4638    2.9683    2.0724 C   0  0  0  0  0
    3.9871    2.9203    2.2003 C   0  0  0  0  0
    4.6711    3.8187    1.1677 C   0  0  0  0  0
    6.1937    3.7440    1.3003 C   0  0  0  0  0
    6.8949    4.6733    0.3085 C   0  0  0  0  0
    8.4170    4.5702    0.4344 C   0  0  0  0  0
    9.1214    5.6005   -0.4482 C   0  0  0  0  0
   10.6174    5.4464   -0.3980 C   0  0  0  0  0
   11.4029    4.8147   -1.5342 C   0  0  0  0  0
   11.4666    6.3189   -1.2996 C   0  0  0  0  0
   12.7770    6.9879   -0.8831 C   0  0  0  0  0
   12.4950    8.2415   -0.0117 C   0  0  0  0  0
   13.7022    8.9256    0.7052 C   0  0  0  0  0
   14.6655    9.6146   -0.2376 C   0  0  0  0  0
   15.7603    8.9503   -0.8078 C   0  0  0  0  0
   16.5509    9.5885   -1.7655 C   0  0  0  0  0
   16.2756   10.9039   -2.1361 C   0  0  0  0  0
   15.2320   11.5964   -1.5235 C   0  0  0  0  0
   14.4479   10.9593   -0.5627 C   0  0  0  0  0
   13.4859   11.7210    0.0625 O   0  0  0  0  0
   13.0796   11.2893    1.3060 C   0  0  0  0  0
   12.5724   12.2505    2.1798 C   0  0  0  0  0
   12.1634   11.8767    3.4601 C   0  0  0  0  0
   12.2496   10.5422    3.8584 C   0  0  0  0  0
   12.7467    9.5777    2.9791 C   0  0  0  0  0
   13.1694    9.9470    1.6948 C   0  0  0  0  0
   13.7305    6.0352   -0.1138 C   0  0  0  0  0
   13.6221    5.6749    1.0477 O   0  0  0  0  0
   14.7477    5.5567   -0.8706 O   0  0  0  0  0
   13.3326    7.3357   -2.2143 N   0  0  0  0  0
   10.7832    4.2412   -2.7473 C   0  0  0  0  0
   10.7890    3.0481   -2.9941 O   0  0  0  0  0
   10.2368    5.1345   -3.5905 O   0  0  0  0  0
   -0.1725    1.4643    3.7598 H   0  0  0  0  0
   -0.0404    1.7467    2.0155 H   0  0  0  0  0
   -0.1047    3.1216    3.1364 H   0  0  0  0  0
    2.1450    1.0443    3.0079 H   0  0  0  0  0
    2.0812    2.4081    4.1258 H   0  0  0  0  0
    2.1156    4.0015    2.1921 H   0  0  0  0  0
    2.1683    2.6413    1.0681 H   0  0  0  0  0
    4.3322    1.8869    2.0733 H   0  0  0  0  0
    4.2795    3.2362    3.2092 H   0  0  0  0  0
    4.3382    4.8547    1.3045 H   0  0  0  0  0
    4.3743    3.5135    0.1570 H   0  0  0  0  0
    6.5254    2.7118    1.1354 H   0  0  0  0  0
    6.4850    4.0176    2.3218 H   0  0  0  0  0
    6.5768    5.7071    0.4903 H   0  0  0  0  0
    6.5947    4.4179   -0.7152 H   0  0  0  0  0
    8.7421    3.5586    0.1612 H   0  0  0  0  0
    8.7145    4.7265    1.4790 H   0  0  0  0  0
    8.8646    6.6079   -0.0995 H   0  0  0  0  0
    8.7464    5.5213   -1.4739 H   0  0  0  0  0
   10.9708    5.2884    0.6156 H   0  0  0  0  0
   12.2497    4.2130   -1.2179 H   0  0  0  0  0
   10.9068    6.9664   -1.9739 H   0  0  0  0  0
   11.7774    7.9362    0.7648 H   0  0  0  0  0
   11.9522    8.9851   -0.6141 H   0  0  0  0  0
   14.2723    8.1933    1.2896 H   0  0  0  0  0
   15.9898    7.9235   -0.5369 H   0  0  0  0  0
   17.3772    9.0562   -2.2301 H   0  0  0  0  0
   16.8867   11.3971   -2.8878 H   0  0  0  0  0
   15.0403   12.6343   -1.7815 H   0  0  0  0  0
   12.5127   13.2900    1.8702 H   0  0  0  0  0
   11.7804   12.6262    4.1477 H   0  0  0  0  0
   11.9287   10.2527    4.8562 H   0  0  0  0  0
   12.8041    8.5401    3.3005 H   0  0  0  0  0
   15.2150    4.9362   -0.2717 H   0  0  0  0  0
   13.9463    6.5700   -2.5047 H   0  0  0  0  0
   13.9242    8.1594   -2.1618 H   0  0  0  0  0
    9.9141    4.5875   -4.3343 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
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  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 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
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 10 11  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 56  1  0  0  0
 12 13  1  0  0  0
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 13 32  1  0  0  0
 13 29  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 14 59  1  0  0  0
 15 28  1  0  0  0
 15 16  1  0  0  0
 15 60  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
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 19 20  1  0  0  0
 19 63  1  0  0  0
 20 21  2  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 66  1  0  0  0
 26 27  1  0  0  0
 26 67  1  0  0  0
 27 28  2  0  0  0
 27 68  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 69  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420262

>  <PubChem CID>
44329029

>  <Formula>
C29H37NO5

>  <Molecular Weight>
479.617000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCCCCC1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
CCCCCCCCC[C@@H]1[C@@H]([C@H]1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H37NO5/c1-2-3-4-5-6-7-8-15-21-25(27(31)32)26(21)29(30,28(33)34)18-22-19-13-9-11-16-23(19)35-24-17-12-10-14-20(22)24/h9-14,16-17,21-22,25-26H,2-8,15,18,30H2,1H3,(H,31,32)(H,33,34)/t21-,25+,26+,29?/m1/s1

>  <InChI Key>
JHMUTZFKEQDSCJ-FBQMFOLFSA-N

