
 CHEMBL329920

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.8971    5.5014   -1.1215 C   0  0  0  0  0
    1.0828    4.0990   -1.6808 C   0  0  0  0  0
    2.4717    3.8557   -2.2750 C   0  0  0  0  0
    3.5952    3.9511   -1.2422 C   0  0  0  0  0
    4.9562    3.6433   -1.8666 C   0  0  0  0  0
    6.0561    3.7729   -0.8529 C   0  0  0  0  0
    6.6748    2.5834   -0.1487 C   0  0  0  0  0
    7.4557    3.3235   -1.2330 C   0  0  0  0  0
    8.6825    4.2141   -0.9633 C   0  0  0  0  0
    8.9563    4.4210    0.5550 C   0  0  0  0  0
   10.1820    5.2403    1.0522 C   0  0  0  0  0
   11.5057    4.5597    0.7953 C   0  0  0  0  0
   11.8465    3.3630    1.4460 C   0  0  0  0  0
   13.0410    2.7089    1.1427 C   0  0  0  0  0
   13.9038    3.2418    0.1873 C   0  0  0  0  0
   13.5872    4.4457   -0.4414 C   0  0  0  0  0
   12.4045    5.1133   -0.1201 C   0  0  0  0  0
   12.1843    6.3103   -0.7580 O   0  0  0  0  0
   11.1928    7.1265   -0.2681 C   0  0  0  0  0
   11.2033    8.4492   -0.7131 C   0  0  0  0  0
   10.2345    9.3455   -0.2634 C   0  0  0  0  0
    9.2515    8.9175    0.6266 C   0  0  0  0  0
    9.2317    7.5917    1.0614 C   0  0  0  0  0
   10.2002    6.6817    0.6106 C   0  0  0  0  0
    9.9080    3.5966   -1.6900 C   0  0  0  0  0
   10.4939    4.0710   -2.6540 O   0  0  0  0  0
   10.2669    2.3887   -1.2055 O   0  0  0  0  0
    8.3213    5.4901   -1.6325 N   0  0  0  0  0
    6.1644    1.2119   -0.3449 C   0  0  0  0  0
    5.3940    0.6652    0.4257 O   0  0  0  0  0
    6.6366    0.5853   -1.4396 O   0  0  0  0  0
   -0.1429    5.6481   -0.8128 H   0  0  0  0  0
    1.1386    6.2603   -1.8724 H   0  0  0  0  0
    1.5273    5.6699   -0.2432 H   0  0  0  0  0
    0.3360    3.9353   -2.4668 H   0  0  0  0  0
    0.8808    3.3636   -0.8933 H   0  0  0  0  0
    2.6527    4.5716   -3.0862 H   0  0  0  0  0
    2.4829    2.8563   -2.7274 H   0  0  0  0  0
    3.4027    3.2580   -0.4146 H   0  0  0  0  0
    3.6238    4.9593   -0.8124 H   0  0  0  0  0
    5.1509    4.3515   -2.6815 H   0  0  0  0  0
    4.9427    2.6445   -2.3173 H   0  0  0  0  0
    5.9753    4.7032   -0.2987 H   0  0  0  0  0
    6.9290    2.7579    0.8906 H   0  0  0  0  0
    7.5461    2.8334   -2.2012 H   0  0  0  0  0
    9.0320    3.4278    1.0189 H   0  0  0  0  0
    8.0611    4.8770    1.0016 H   0  0  0  0  0
   10.0984    5.2826    2.1498 H   0  0  0  0  0
   11.1771    2.9275    2.1845 H   0  0  0  0  0
   13.2945    1.7802    1.6482 H   0  0  0  0  0
   14.8292    2.7275   -0.0590 H   0  0  0  0  0
   14.2642    4.8698   -1.1776 H   0  0  0  0  0
   11.9714    8.7825   -1.4056 H   0  0  0  0  0
   10.2472   10.3768   -0.6058 H   0  0  0  0  0
    8.4957    9.6154    0.9787 H   0  0  0  0  0
    8.4519    7.2715    1.7488 H   0  0  0  0  0
   11.0684    2.1623   -1.7228 H   0  0  0  0  0
    8.2164    5.3016   -2.6320 H   0  0  0  0  0
    9.1283    6.1161   -1.5995 H   0  0  0  0  0
    6.2025   -0.2914   -1.4056 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 28  1  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 24  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
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL329920

>  <PubChem CID>
44329032

>  <Formula>
C25H29NO5

>  <Molecular Weight>
423.509000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
CCCCC[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/C25H29NO5/c1-2-3-4-11-17-21(23(27)28)22(17)25(26,24(29)30)14-18-15-9-5-7-12-19(15)31-20-13-8-6-10-16(18)20/h5-10,12-13,17-18,21-22H,2-4,11,14,26H2,1H3,(H,27,28)(H,29,30)/t17-,21+,22+,25?/m1/s1

>  <InChI Key>
RVDRTVSKBHTUTQ-POHHUGBHSA-N

