
 CHEMBL58605

 52 53  0  0  0  0  0  0  0  0999 V2000
    8.3250   -2.2172    1.3514 C   0  0  0  0  0
    7.1344   -1.4941    0.7161 C   0  0  0  0  0
    5.8452   -1.8945    1.4341 C   0  0  0  0  0
    7.3760    0.0265    0.7357 C   0  0  0  0  0
    6.2844    0.8321    0.0310 C   0  0  0  0  0
    6.6710    2.2250   -0.0887 N   0  0  0  0  0
    6.0043    3.2573    0.5399 C   0  0  0  0  0
    4.9744    3.0861    1.1878 O   0  0  0  0  0
    6.5689    4.6609    0.2261 C   0  0  0  0  0
    6.1515    5.6491    1.3270 C   0  0  0  0  0
    6.6600    7.0449    1.1143 C   0  0  0  0  0
    7.8105    7.5816    1.6608 C   0  0  0  0  0
    7.9218    8.8799    1.2451 N   0  0  0  0  0
    6.8578    9.2147    0.4419 C   0  0  0  0  0
    6.5526   10.4285   -0.1858 C   0  0  0  0  0
    5.3834   10.4874   -0.9486 C   0  0  0  0  0
    4.5573    9.3739   -1.0793 C   0  0  0  0  0
    4.8781    8.1671   -0.4449 C   0  0  0  0  0
    6.0500    8.0815    0.3351 C   0  0  0  0  0
    8.0283    4.5845    0.0722 N   0  0  0  0  0
    8.7452    4.9303   -1.0319 C   0  0  0  0  0
    9.9673    4.9192   -1.0392 O   0  0  0  0  0
    7.9606    5.2508   -2.0876 O   0  0  0  0  0
    8.6673    5.5692   -3.2850 C   0  0  0  0  0
    9.1631    4.3363   -4.0156 C   0  0  0  0  0
    9.0900    3.1732   -3.6445 O   0  0  0  0  0
    9.6960    4.6350   -5.2203 O   0  0  0  0  0
    9.2541   -1.9765    0.8240 H   0  0  0  0  0
    8.1902   -3.3033    1.3078 H   0  0  0  0  0
    8.4479   -1.9333    2.4023 H   0  0  0  0  0
    7.0605   -1.8235   -0.3281 H   0  0  0  0  0
    5.8348   -1.5285    2.4662 H   0  0  0  0  0
    5.7391   -2.9847    1.4615 H   0  0  0  0  0
    4.9641   -1.4977    0.9209 H   0  0  0  0  0
    8.3379    0.2357    0.2484 H   0  0  0  0  0
    7.4770    0.3786    1.7707 H   0  0  0  0  0
    5.3369    0.7560    0.5725 H   0  0  0  0  0
    6.1286    0.4590   -0.9863 H   0  0  0  0  0
    7.4650    2.4611   -0.6753 H   0  0  0  0  0
    6.1134    4.9683   -0.7220 H   0  0  0  0  0
    6.5073    5.2869    2.3011 H   0  0  0  0  0
    5.0566    5.6808    1.4023 H   0  0  0  0  0
    8.5586    7.1488    2.3117 H   0  0  0  0  0
    8.6694    9.5110    1.4976 H   0  0  0  0  0
    7.1930   11.2983   -0.0821 H   0  0  0  0  0
    5.1145   11.4179   -1.4435 H   0  0  0  0  0
    3.6502    9.4425   -1.6748 H   0  0  0  0  0
    4.2199    7.3097   -0.5493 H   0  0  0  0  0
    8.5881    4.3537    0.8818 H   0  0  0  0  0
    9.5038    6.2467   -3.0802 H   0  0  0  0  0
    7.9566    6.0852   -3.9395 H   0  0  0  0  0
    9.9513    3.7656   -5.5932 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL58605

>  <PubChem CID>
44301763

>  <Formula>
C19H25N3O5

>  <Molecular Weight>
375.425000

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

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CCNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OCC(=O)O

>  <Isomeric SMILES>
CC(C)CCNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H25N3O5/c1-12(2)7-8-20-18(25)16(22-19(26)27-11-17(23)24)9-13-10-21-15-6-4-3-5-14(13)15/h3-6,10,12,16,21H,7-9,11H2,1-2H3,(H,20,25)(H,22,26)(H,23,24)/t16-/m0/s1

>  <InChI Key>
IIRJFVOPVAWNSL-INIZCTEOSA-N

