
 CHEMBL57951

 44 45  0  0  0  0  0  0  0  0999 V2000
   -4.3752   -0.7521    3.3285 C   0  0  0  0  0
   -5.6861   -1.1645    3.1038 C   0  0  0  0  0
   -6.0187   -1.9244    1.9790 C   0  0  0  0  0
   -4.9870   -2.2605    1.0943 C   0  0  0  0  0
   -3.6609   -1.8766    1.2984 C   0  0  0  0  0
   -3.3565   -1.0993    2.4344 C   0  0  0  0  0
   -2.8861   -2.4160    0.2216 C   0  0  0  0  0
   -3.7720   -3.0632   -0.6184 C   0  0  0  0  0
   -5.0243   -2.9807   -0.0758 N   0  0  0  0  0
   -1.4053   -2.2943    0.0200 C   0  0  0  0  0
   -0.5846   -3.4942    0.5271 C   0  0  0  0  0
   -0.6020   -3.6246    2.0619 C   0  0  0  0  0
   -1.1355   -4.5737    2.6358 O   0  0  0  0  0
    0.0506   -2.6189    2.7417 N   0  0  0  0  0
    0.2107   -2.6514    4.1850 C   0  0  0  0  0
    0.1693   -1.2417    4.7676 C   0  0  0  0  0
    1.2404   -0.4592    4.2386 O   0  0  0  0  0
   -0.9903   -4.7790   -0.0268 N   0  0  0  0  0
   -0.8555   -5.1084   -1.3285 C   0  0  0  0  0
   -0.3645   -4.3890   -2.1871 O   0  0  0  0  0
   -1.3478   -6.3524   -1.5409 O   0  0  0  0  0
   -1.3430   -6.7407   -2.9140 C   0  0  0  0  0
   -2.4976   -6.1105   -3.6683 C   0  0  0  0  0
   -3.5724   -5.7584   -3.2069 O   0  0  0  0  0
   -2.2505   -5.9756   -4.9886 O   0  0  0  0  0
   -4.1385   -0.1561    4.2058 H   0  0  0  0  0
   -6.4643   -0.8903    3.8121 H   0  0  0  0  0
   -7.0411   -2.2418    1.8042 H   0  0  0  0  0
   -2.3401   -0.7683    2.6171 H   0  0  0  0  0
   -3.6141   -3.5932   -1.5493 H   0  0  0  0  0
   -5.8575   -3.3884   -0.4761 H   0  0  0  0  0
   -1.0513   -1.3739    0.5001 H   0  0  0  0  0
   -1.2187   -2.1553   -1.0530 H   0  0  0  0  0
    0.4611   -3.3442    0.2283 H   0  0  0  0  0
    0.6173   -1.9471    2.2360 H   0  0  0  0  0
    1.1856   -3.1130    4.3767 H   0  0  0  0  0
   -0.5662   -3.2737    4.6394 H   0  0  0  0  0
    0.2558   -1.2641    5.8581 H   0  0  0  0  0
   -0.7681   -0.7424    4.5062 H   0  0  0  0  0
    2.0568   -0.7544    4.6791 H   0  0  0  0  0
   -1.5071   -5.4117    0.5766 H   0  0  0  0  0
   -1.4621   -7.8276   -2.9560 H   0  0  0  0  0
   -0.3866   -6.4902   -3.3890 H   0  0  0  0  0
   -3.0412   -5.5071   -5.3271 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL57951

>  <PubChem CID>
44301926

>  <Formula>
C16H19N3O6

>  <Molecular Weight>
349.343000

>  <IUPAC Name>
2-[[(2S)-1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyloxy]acetic acid

>  <XlogP>
0.100

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCCO)NC(=O)OCC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCO)NC(=O)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C16H19N3O6/c20-6-5-17-15(23)13(19-16(24)25-9-14(21)22)7-10-8-18-12-4-2-1-3-11(10)12/h1-4,8,13,18,20H,5-7,9H2,(H,17,23)(H,19,24)(H,21,22)/t13-/m0/s1

>  <InChI Key>
GXJKVZSLLCJJQR-ZDUSSCGKSA-N

