
 CHEMBL95868

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.1029    0.1015    1.9394 C   0  0  0  0  0
    3.4484    0.0072    1.2365 C   0  0  0  0  0
    3.7464    1.2075    0.3354 C   0  0  0  0  0
    3.9634    2.5098    1.1082 C   0  0  0  0  0
    4.2547    3.6497    0.1740 C   0  0  0  0  0
    3.2453    4.7162   -0.2256 C   0  0  0  0  0
    4.3735    5.0474    0.7412 C   0  0  0  0  0
    5.5042    5.9924    0.3704 C   0  0  0  0  0
    6.8820    5.4728    0.8630 C   0  0  0  0  0
    7.0904    5.1687    2.3727 C   0  0  0  0  0
    8.4243    4.4485    2.5288 C   0  0  0  0  0
    8.5380    3.0547    2.4599 C   0  0  0  0  0
    9.7920    2.4501    2.5864 C   0  0  0  0  0
   10.9374    3.2297    2.7638 C   0  0  0  0  0
   10.8340    4.6184    2.8235 C   0  0  0  0  0
    9.5810    5.2194    2.7222 C   0  0  0  0  0
    9.5267    6.5927    2.8388 O   0  0  0  0  0
    8.3539    7.0958    3.3602 C   0  0  0  0  0
    8.4280    8.3017    4.0538 C   0  0  0  0  0
    7.2890    8.8059    4.6806 C   0  0  0  0  0
    6.0879    8.0988    4.6195 C   0  0  0  0  0
    6.0118    6.9030    3.9035 C   0  0  0  0  0
    7.1379    6.4107    3.2355 C   0  0  0  0  0
    5.6116    6.2908   -1.1577 C   0  0  0  0  0
    5.2001    7.2979   -1.7183 O   0  0  0  0  0
    6.1608    5.3036   -1.8927 O   0  0  0  0  0
    5.1206    7.2665    1.0184 N   0  0  0  0  0
    1.8509    4.8049    0.2621 C   0  0  0  0  0
    1.4402    4.4117    1.3410 O   0  0  0  0  0
    1.0410    5.4387   -0.6077 O   0  0  0  0  0
    1.8814   -0.8389    2.4543 H   0  0  0  0  0
    1.2974    0.2936    1.2236 H   0  0  0  0  0
    2.0974    0.8981    2.6891 H   0  0  0  0  0
    3.4540   -0.8984    0.6185 H   0  0  0  0  0
    4.2439   -0.1123    1.9811 H   0  0  0  0  0
    2.9383    1.3342   -0.3952 H   0  0  0  0  0
    4.6526    0.9838   -0.2420 H   0  0  0  0  0
    4.8204    2.3871    1.7811 H   0  0  0  0  0
    3.1025    2.7256    1.7428 H   0  0  0  0  0
    4.9851    3.3582   -0.5762 H   0  0  0  0  0
    3.3293    5.0440   -1.2529 H   0  0  0  0  0
    4.1060    5.1510    1.7921 H   0  0  0  0  0
    7.6588    6.1746    0.5230 H   0  0  0  0  0
    7.0890    4.5398    0.3173 H   0  0  0  0  0
    6.3024    4.5022    2.7449 H   0  0  0  0  0
    7.6571    2.4347    2.3152 H   0  0  0  0  0
    9.8784    1.3669    2.5483 H   0  0  0  0  0
   11.9097    2.7541    2.8648 H   0  0  0  0  0
   11.7203    5.2279    2.9733 H   0  0  0  0  0
    9.3721    8.8329    4.1242 H   0  0  0  0  0
    7.3404    9.7424    5.2291 H   0  0  0  0  0
    5.2023    8.4853    5.1173 H   0  0  0  0  0
    5.0614    6.3784    3.8407 H   0  0  0  0  0
    6.1274    5.6517   -2.8092 H   0  0  0  0  0
    4.4003    7.7139    0.4449 H   0  0  0  0  0
    5.9130    7.9110    0.9849 H   0  0  0  0  0
    0.1816    5.4768   -0.1366 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8 27  1  0  0  0
  8 24  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 23  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL95868

>  <PubChem CID>
44328753

>  <Formula>
C24H27NO5

>  <Molecular Weight>
409.482000

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

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

>  <Isomeric SMILES>
CCCC[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/C24H27NO5/c1-2-3-8-16-20(22(26)27)21(16)24(25,23(28)29)13-17-14-9-4-6-11-18(14)30-19-12-7-5-10-15(17)19/h4-7,9-12,16-17,20-21H,2-3,8,13,25H2,1H3,(H,26,27)(H,28,29)/t16-,20+,21+,24?/m1/s1

>  <InChI Key>
SNDLXDNVZFYFQU-CHYAVIAWSA-N

