
 CHEMBL2112580

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.6610   -0.8749   -1.6854 C   0  0  0  0  0
    2.5797   -0.2769   -0.7430 N   0  0  0  0  0
    3.7182    0.3862   -1.1218 C   0  0  0  0  0
    4.3672    0.8268    0.0144 C   0  0  0  0  0
    3.5724    0.4112    1.1306 C   0  0  0  0  0
    3.7029    0.5605    2.5281 C   0  0  0  0  0
    2.7362    0.0159    3.3793 C   0  0  0  0  0
    1.6439   -0.6691    2.8593 C   0  0  0  0  0
    1.4856   -0.8268    1.4793 C   0  0  0  0  0
    2.4628   -0.2799    0.6298 C   0  0  0  0  0
    5.6582    1.5864    0.0568 C   0  0  0  0  0
    5.4454    3.0907   -0.1635 C   0  0  0  0  0
    6.7464    3.9248   -0.1111 C   0  0  0  0  0
    7.3704    3.8856    1.2712 C   0  0  0  0  0
    8.5308    3.0063    1.6805 C   0  0  0  0  0
    8.7365    4.4967    1.5463 C   0  0  0  0  0
    8.9222    5.3406    2.7464 C   0  0  0  0  0
    8.4581    5.1053    3.8485 O   0  0  0  0  0
    9.6738    6.4323    2.5080 O   0  0  0  0  0
    7.6517    3.5118   -1.3052 C   0  0  0  0  0
    8.4481    2.5892   -1.3602 O   0  0  0  0  0
    7.4441    4.2665   -2.4134 O   0  0  0  0  0
    6.3549    5.3571   -0.2724 N   0  0  0  0  0
    0.9362   -1.5047   -1.1674 H   0  0  0  0  0
    2.2349   -1.4870   -2.3866 H   0  0  0  0  0
    1.1462   -0.0697   -2.2159 H   0  0  0  0  0
    3.9789    0.4902   -2.1671 H   0  0  0  0  0
    4.5511    1.0945    2.9463 H   0  0  0  0  0
    2.8425    0.1301    4.4550 H   0  0  0  0  0
    0.9013   -1.0884    3.5340 H   0  0  0  0  0
    0.6265   -1.3624    1.0899 H   0  0  0  0  0
    6.3221    1.1780   -0.7137 H   0  0  0  0  0
    6.1508    1.4081    1.0189 H   0  0  0  0  0
    4.7378    3.4584    0.5937 H   0  0  0  0  0
    4.9532    3.2366   -1.1358 H   0  0  0  0  0
    6.6103    4.0499    2.0348 H   0  0  0  0  0
    9.0233    2.3651    0.9611 H   0  0  0  0  0
    8.5100    2.5811    2.6796 H   0  0  0  0  0
    9.3226    4.8177    0.6901 H   0  0  0  0  0
    9.7015    6.8813    3.3785 H   0  0  0  0  0
    8.0410    3.8641   -3.0798 H   0  0  0  0  0
    5.9540    5.4521   -1.2100 H   0  0  0  0  0
    7.2046    5.9205   -0.3124 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 23  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 36  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
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 40  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112580

>  <PubChem CID>
10710505

>  <Formula>
C17H20N2O4

>  <Molecular Weight>
316.357000

>  <IUPAC Name>
(1S,2S)-2-[1-amino-1-carboxy-3-(1-methylindol-3-yl)propyl]cyclopropane-1-carboxylic acid

>  <XlogP>
-1.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=C(C2=CC=CC=C21)CCC(C3CC3C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
CN1C=C(C2=CC=CC=C21)CCC([C@H]3C[C@@H]3C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C17H20N2O4/c1-19-9-10(11-4-2-3-5-14(11)19)6-7-17(18,16(22)23)13-8-12(13)15(20)21/h2-5,9,12-13H,6-8,18H2,1H3,(H,20,21)(H,22,23)/t12-,13-,17?/m0/s1

>  <InChI Key>
HTCOBNYITGJGFH-RNWUTADCSA-N

