
 CHEMBL319732

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.0564    3.2636   -3.2842 C   0  0  0  0  0
    1.4753    4.7028   -3.0255 C   0  0  0  0  0
    2.6661    5.1070   -3.8957 C   0  0  0  0  0
    3.0658    6.5785   -3.7376 C   0  0  0  0  0
    3.5359    6.9908   -2.3391 C   0  0  0  0  0
    4.9009    6.4165   -1.9418 C   0  0  0  0  0
    5.2550    6.8079   -0.5303 C   0  0  0  0  0
    5.1737    5.8506    0.6465 C   0  0  0  0  0
    6.5363    6.2974    0.1125 C   0  0  0  0  0
    7.4899    7.2043    0.9219 C   0  0  0  0  0
    8.6389    6.3158    1.4885 C   0  0  0  0  0
    9.7839    6.9246    2.3608 C   0  0  0  0  0
   10.7926    7.7927    1.6262 C   0  0  0  0  0
   11.4170    7.3602    0.4444 C   0  0  0  0  0
   12.4072    8.1322   -0.1731 C   0  0  0  0  0
   12.8019    9.3431    0.3864 C   0  0  0  0  0
   12.1997    9.7817    1.5614 C   0  0  0  0  0
   11.2070    9.0102    2.1771 C   0  0  0  0  0
   10.7058    9.5337    3.3396 O   0  0  0  0  0
    9.8357    8.7784    4.0813 C   0  0  0  0  0
    9.4535    9.3401    5.3039 C   0  0  0  0  0
    8.5776    8.6609    6.1454 C   0  0  0  0  0
    8.0918    7.4141    5.7673 C   0  0  0  0  0
    8.4820    6.8482    4.5515 C   0  0  0  0  0
    9.3467    7.5326    3.6799 C   0  0  0  0  0
    8.0967    8.2857    0.0004 C   0  0  0  0  0
    8.5225    8.1197   -1.1344 O   0  0  0  0  0
    8.1644    9.5077    0.5760 O   0  0  0  0  0
    6.7087    7.8368    2.0106 N   0  0  0  0  0
    4.8098    4.4207    0.5741 C   0  0  0  0  0
    5.0082    3.6757   -0.3731 O   0  0  0  0  0
    4.2643    3.9634    1.7199 O   0  0  0  0  0
    0.2077    2.9960   -2.6468 H   0  0  0  0  0
    1.8763    2.5722   -3.0658 H   0  0  0  0  0
    0.7547    3.1224   -4.3273 H   0  0  0  0  0
    1.7256    4.8046   -1.9642 H   0  0  0  0  0
    0.6250    5.3653   -3.2261 H   0  0  0  0  0
    2.4055    4.9404   -4.9493 H   0  0  0  0  0
    3.5224    4.4568   -3.6838 H   0  0  0  0  0
    2.2042    7.2019   -4.0087 H   0  0  0  0  0
    3.8527    6.8095   -4.4652 H   0  0  0  0  0
    2.7835    6.7308   -1.5869 H   0  0  0  0  0
    3.6077    8.0873   -2.3202 H   0  0  0  0  0
    5.6665    6.8199   -2.6173 H   0  0  0  0  0
    4.9120    5.3342   -2.0778 H   0  0  0  0  0
    5.0019    7.8470   -0.3460 H   0  0  0  0  0
    4.8110    6.3075    1.5633 H   0  0  0  0  0
    7.0976    5.5833   -0.4885 H   0  0  0  0  0
    9.1079    5.7996    0.6387 H   0  0  0  0  0
    8.1735    5.5004    2.0622 H   0  0  0  0  0
   10.3884    6.0567    2.6721 H   0  0  0  0  0
   11.1567    6.4063   -0.0086 H   0  0  0  0  0
   12.8805    7.7784   -1.0868 H   0  0  0  0  0
   13.5841    9.9350   -0.0805 H   0  0  0  0  0
   12.5171   10.7170    2.0153 H   0  0  0  0  0
    9.8469   10.3096    5.6003 H   0  0  0  0  0
    8.2803    9.1006    7.0930 H   0  0  0  0  0
    7.4046    6.8777    6.4180 H   0  0  0  0  0
    8.0854    5.8711    4.2853 H   0  0  0  0  0
    8.6600   10.0503   -0.0738 H   0  0  0  0  0
    6.0168    8.4558    1.5870 H   0  0  0  0  0
    7.3289    8.4901    2.4965 H   0  0  0  0  0
    4.1129    3.0132    1.5410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 29  1  0  0  0
 10 26  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 25  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 17 18  2  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319732

>  <PubChem CID>
44329031

>  <Formula>
C26H31NO5

>  <Molecular Weight>
437.536000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCC1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
CCCCCC[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/C26H31NO5/c1-2-3-4-5-12-18-22(24(28)29)23(18)26(27,25(30)31)15-19-16-10-6-8-13-20(16)32-21-14-9-7-11-17(19)21/h6-11,13-14,18-19,22-23H,2-5,12,15,27H2,1H3,(H,28,29)(H,30,31)/t18-,22+,23+,26?/m1/s1

>  <InChI Key>
HOARSDISRSQYDP-LLQWRFHZSA-N

