
 CHEMBL90675

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.6351    3.4299   -2.9221 C   0  0  0  0  0
   -0.4979    3.7515   -3.6618 C   0  0  0  0  0
    0.7494    3.2729   -3.2629 C   0  0  0  0  0
    0.8572    2.4770   -2.1221 C   0  0  0  0  0
   -0.2721    2.1794   -1.3497 C   0  0  0  0  0
   -1.5250    2.6459   -1.7723 C   0  0  0  0  0
   -0.1030    1.3902   -0.0704 C   0  0  0  0  0
    1.1309    0.5171   -0.1579 C   0  0  0  0  0
    1.2663   -0.6361    0.6287 C   0  0  0  0  0
    2.4422   -1.3864    0.5788 C   0  0  0  0  0
    3.4912   -0.9875   -0.2489 C   0  0  0  0  0
    3.3623    0.1565   -1.0366 C   0  0  0  0  0
    2.1815    0.8979   -0.9990 C   0  0  0  0  0
    2.1132    2.0026   -1.8167 O   0  0  0  0  0
    0.0288    2.3178    1.1608 C   0  0  0  0  0
   -1.3055    2.9130    1.6180 C   0  0  0  0  0
   -1.1254    3.8000    2.8139 C   0  0  0  0  0
   -2.1531    3.8836    3.9307 C   0  0  0  0  0
   -0.8080    3.2205    4.1780 C   0  0  0  0  0
    0.2046    3.8795    5.0291 C   0  0  0  0  0
    0.3077    5.0827    5.1900 O   0  0  0  0  0
    1.0508    3.0073    5.6081 O   0  0  0  0  0
   -3.4068    3.0542    3.9760 C   0  0  0  0  0
   -4.1181    3.1292    5.3377 C   0  0  0  0  0
   -3.5944    3.2631    6.4321 O   0  0  0  0  0
   -5.4590    2.9669    5.2454 O   0  0  0  0  0
   -4.2919    3.5217    2.8893 N   0  0  0  0  0
   -2.6092    3.7960   -3.2373 H   0  0  0  0  0
   -0.5838    4.3673   -4.5529 H   0  0  0  0  0
    1.6351    3.5081   -3.8461 H   0  0  0  0  0
   -2.4220    2.4113   -1.2036 H   0  0  0  0  0
   -0.9708    0.7263    0.0429 H   0  0  0  0  0
    0.4616   -0.9483    1.2901 H   0  0  0  0  0
    2.5431   -2.2787    1.1916 H   0  0  0  0  0
    4.4090   -1.5687   -0.2824 H   0  0  0  0  0
    4.1764    0.4654   -1.6861 H   0  0  0  0  0
    0.7476    3.1249    0.9633 H   0  0  0  0  0
    0.4440    1.7515    2.0058 H   0  0  0  0  0
   -2.0017    2.0940    1.8246 H   0  0  0  0  0
   -1.7488    3.5226    0.8252 H   0  0  0  0  0
   -0.6330    4.7293    2.5368 H   0  0  0  0  0
   -2.3118    4.8702    4.3594 H   0  0  0  0  0
   -0.7995    2.1372    4.2532 H   0  0  0  0  0
    1.6606    3.5831    6.1140 H   0  0  0  0  0
   -3.1857    1.9935    3.8053 H   0  0  0  0  0
   -5.7625    3.0124    6.1771 H   0  0  0  0  0
   -4.4987    4.5081    3.0419 H   0  0  0  0  0
   -5.1913    3.0498    3.0176 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 32  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 44  1  0  0  0
 23 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL90675

>  <PubChem CID>
44322529

>  <Formula>
C21H21NO5

>  <Molecular Weight>
367.401000

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

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)CCC4C(C4C(=O)O)C(C(=O)O)N

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)CC[C@@H]4[C@@H]([C@H]4C(=O)O)[C@@H](C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C21H21NO5/c22-19(21(25)26)17-14(18(17)20(23)24)10-9-11-12-5-1-3-7-15(12)27-16-8-4-2-6-13(11)16/h1-8,11,14,17-19H,9-10,22H2,(H,23,24)(H,25,26)/t14-,17+,18+,19+/m1/s1

>  <InChI Key>
MBCWMEYAVJTLQS-FCLVOEFKSA-N

