
 CHEMBL61379

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.2301    2.7377    0.5182 C   0  0  0  0  0
    2.0374    1.5463    0.0129 C   0  0  0  0  0
    1.2131    0.7328   -0.9796 C   0  0  0  0  0
    3.2137    1.9826   -0.6933 O   0  0  0  0  0
    4.2503    2.4116    0.0635 C   0  0  0  0  0
    4.2436    2.5810    1.2715 O   0  0  0  0  0
    5.3044    2.6755   -0.7485 N   0  0  0  0  0
    6.5814    3.1969   -0.2691 C   0  0  0  0  0
    7.7638    2.7063   -1.1200 C   0  0  0  0  0
    7.9846    1.2246   -1.0275 C   0  0  0  0  0
    8.7609    0.5725   -0.0886 C   0  0  0  0  0
    8.7041   -0.7717   -0.3405 N   0  0  0  0  0
    7.9032   -1.0185   -1.4302 C   0  0  0  0  0
    7.5579   -2.2318   -2.0383 C   0  0  0  0  0
    6.7161   -2.1824   -3.1528 C   0  0  0  0  0
    6.2460   -0.9668   -3.6421 C   0  0  0  0  0
    6.6054    0.2368   -3.0247 C   0  0  0  0  0
    7.4446    0.2160   -1.8913 C   0  0  0  0  0
    6.5064    4.7369   -0.2984 C   0  0  0  0  0
    7.2337    5.4336   -1.0018 O   0  0  0  0  0
    5.5561    5.2753    0.5489 N   0  0  0  0  0
    5.3251    6.7056    0.6341 C   0  0  0  0  0
    4.4223    7.2060   -0.4851 C   0  0  0  0  0
    4.1306    8.6755   -0.3819 C   0  0  0  0  0
    3.1067    9.2206   -0.7636 O   0  0  0  0  0
    5.1451    9.4128    0.1017 O   0  0  0  0  0
    1.7952    3.3178    1.2539 H   0  0  0  0  0
    0.2997    2.4086    0.9915 H   0  0  0  0  0
    0.9865    3.4225   -0.3009 H   0  0  0  0  0
    2.3277    0.8952    0.8465 H   0  0  0  0  0
    0.9137    1.3478   -1.8364 H   0  0  0  0  0
    0.3125    0.3246   -0.5110 H   0  0  0  0  0
    1.8056   -0.0961   -1.3822 H   0  0  0  0  0
    5.1342    2.5895   -1.7402 H   0  0  0  0  0
    6.7230    2.8928    0.7763 H   0  0  0  0  0
    8.6832    3.2139   -0.7981 H   0  0  0  0  0
    7.6170    2.9860   -2.1715 H   0  0  0  0  0
    9.3502    0.9507    0.7366 H   0  0  0  0  0
    9.1811   -1.4858    0.1921 H   0  0  0  0  0
    7.9273   -3.1806   -1.6631 H   0  0  0  0  0
    6.4281   -3.1075   -3.6469 H   0  0  0  0  0
    5.5964   -0.9498   -4.5135 H   0  0  0  0  0
    6.2400    1.1766   -3.4253 H   0  0  0  0  0
    4.9769    4.6398    1.0949 H   0  0  0  0  0
    6.2970    7.2112    0.6060 H   0  0  0  0  0
    4.8746    6.9042    1.6127 H   0  0  0  0  0
    3.4658    6.6718   -0.4414 H   0  0  0  0  0
    4.8672    7.0148   -1.4675 H   0  0  0  0  0
    4.8294   10.3381    0.0270 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61379

>  <PubChem CID>
44302175

>  <Formula>
C18H23N3O5

>  <Molecular Weight>
361.398000

>  <IUPAC Name>
3-[[(2S)-3-(1H-indol-3-yl)-2-(propan-2-yloxycarbonylamino)propanoyl]amino]propanoic acid

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC(=O)O

>  <Isomeric SMILES>
CC(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H23N3O5/c1-11(2)26-18(25)21-15(17(24)19-8-7-16(22)23)9-12-10-20-14-6-4-3-5-13(12)14/h3-6,10-11,15,20H,7-9H2,1-2H3,(H,19,24)(H,21,25)(H,22,23)/t15-/m0/s1

>  <InChI Key>
DNSGEZVQKQUAHK-HNNXBMFYSA-N

