
 CHEMBL3315195

 41 42  0  0  0  0  0  0  0  0999 V2000
    5.7693   -0.6929   -3.5215 C   0  0  0  0  0
    5.2977    0.7504   -3.2997 C   0  0  0  0  0
    4.1805    1.0614   -4.2960 C   0  0  0  0  0
    4.8676    0.9196   -1.8282 C   0  0  0  0  0
    4.6501    2.3592   -1.3383 C   0  0  0  0  0
    3.3488    2.9624   -1.8620 C   0  0  0  0  0
    2.2190    2.6368   -1.5274 O   0  0  0  0  0
    3.5385    3.9608   -2.7462 O   0  0  0  0  0
    4.5191    2.3364    0.1270 N   0  0  0  0  0
    4.7960    3.4474    0.8908 C   0  0  0  0  0
    5.3013    4.4587    0.4023 O   0  0  0  0  0
    4.5521    3.3517    2.3877 C   0  0  0  0  0
    3.5318    2.3929    2.7922 N   0  0  0  0  0
    2.2192    2.7149    3.0255 C   0  0  0  0  0
    1.5638    1.5693    3.4126 C   0  0  0  0  0
    2.5078    0.5074    3.4120 C   0  0  0  0  0
    3.7388    1.0451    3.0233 C   0  0  0  0  0
    4.8930    0.2529    2.9078 C   0  0  0  0  0
    4.7852   -1.1107    3.1979 C   0  0  0  0  0
    3.5685   -1.6582    3.5932 C   0  0  0  0  0
    2.4218   -0.8678    3.7071 C   0  0  0  0  0
    3.4617   -3.5079    3.9801 Br  0  0  0  0  0
    6.6180   -0.9311   -2.8717 H   0  0  0  0  0
    6.0935   -0.8453   -4.5567 H   0  0  0  0  0
    4.9673   -1.4086   -3.3089 H   0  0  0  0  0
    6.1463    1.4145   -3.5059 H   0  0  0  0  0
    3.2417    0.5767   -4.0084 H   0  0  0  0  0
    4.4424    0.7155   -5.3019 H   0  0  0  0  0
    4.0061    2.1356   -4.3751 H   0  0  0  0  0
    5.6532    0.4766   -1.1989 H   0  0  0  0  0
    3.9657    0.3211   -1.6407 H   0  0  0  0  0
    5.4970    3.0000   -1.6076 H   0  0  0  0  0
    2.6363    4.2887   -2.9405 H   0  0  0  0  0
    3.8356    1.6778    0.4893 H   0  0  0  0  0
    4.2334    4.3346    2.7528 H   0  0  0  0  0
    5.4881    3.0868    2.8889 H   0  0  0  0  0
    1.8545    3.7268    2.9013 H   0  0  0  0  0
    0.5141    1.5000    3.6683 H   0  0  0  0  0
    5.8454    0.6714    2.5971 H   0  0  0  0  0
    5.6680   -1.7401    3.1108 H   0  0  0  0  0
    1.4743   -1.2992    4.0146 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3315195

>  <PubChem CID>
56723766

>  <Formula>
C16H19BrN2O3

>  <Molecular Weight>
367.243000

>  <IUPAC Name>
(2S)-2-[[2-(5-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)CN1C=CC2=C1C=CC(=C2)Br

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)CN1C=CC2=C1C=CC(=C2)Br

>  <InChI Std. ID>
InChI=1S/C16H19BrN2O3/c1-10(2)7-13(16(21)22)18-15(20)9-19-6-5-11-8-12(17)3-4-14(11)19/h3-6,8,10,13H,7,9H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1

>  <InChI Key>
CDRAIXPUDIEYIM-ZDUSSCGKSA-N

