
 CHEMBL3315223

 56 59  0  0  0  0  0  0  0  0999 V2000
   16.2544    0.3121    2.0070 C   0  0  0  0  0
   17.0435    1.5784    1.6741 C   0  0  0  0  0
   18.2582    1.2173    0.8134 C   0  0  0  0  0
   16.1900    2.6327    0.9426 C   0  0  0  0  0
   14.9601    3.1279    1.7118 C   0  0  0  0  0
   15.3496    3.8433    3.0008 C   0  0  0  0  0
   15.9374    4.9120    3.0791 O   0  0  0  0  0
   14.8945    3.2326    4.1113 O   0  0  0  0  0
   14.2233    4.1143    0.9204 N   0  0  0  0  0
   13.2742    3.7491   -0.0034 C   0  0  0  0  0
   12.9807    2.5720   -0.2082 O   0  0  0  0  0
   12.5006    4.8729   -0.6594 C   0  0  0  0  0
   13.2925    6.0558   -0.9654 N   0  0  0  0  0
   13.3413    7.1768   -0.1739 C   0  0  0  0  0
   14.0710    8.1325   -0.8412 C   0  0  0  0  0
   14.4625    7.5827   -2.0911 C   0  0  0  0  0
   14.0070    6.2643   -2.1276 C   0  0  0  0  0
   14.2688    5.4182   -3.2204 C   0  0  0  0  0
   14.9501    5.9293   -4.3462 C   0  0  0  0  0
   15.3569    7.2719   -4.3238 C   0  0  0  0  0
   15.1530    8.0919   -3.2042 C   0  0  0  0  0
   15.1569    5.0722   -5.5419 C   0  0  0  0  0
   14.0607    4.3730   -6.0622 C   0  0  0  0  0
   14.0825    3.5567   -7.1379 N   0  0  0  0  0
   15.2699    3.4353   -7.7613 C   0  0  0  0  0
   16.4415    4.0818   -7.3712 C   0  0  0  0  0
   17.6321    3.9088   -8.1005 C   0  0  0  0  0
   18.8036    4.5526   -7.7124 C   0  0  0  0  0
   18.8018    5.3534   -6.5786 C   0  0  0  0  0
   17.6257    5.5175   -5.8390 C   0  0  0  0  0
   16.4020    4.9129   -6.2239 C   0  0  0  0  0
   15.4626    0.5156    2.7339 H   0  0  0  0  0
   16.9085   -0.4483    2.4477 H   0  0  0  0  0
   15.7945   -0.1170    1.1105 H   0  0  0  0  0
   17.4170    2.0072    2.6120 H   0  0  0  0  0
   17.9518    0.7792   -0.1430 H   0  0  0  0  0
   18.8993    0.4931    1.3270 H   0  0  0  0  0
   18.8630    2.1054    0.6011 H   0  0  0  0  0
   15.8650    2.2220   -0.0230 H   0  0  0  0  0
   16.8290    3.4933    0.7005 H   0  0  0  0  0
   14.2785    2.3019    1.9403 H   0  0  0  0  0
   15.1221    3.8477    4.8390 H   0  0  0  0  0
   14.5549    5.0747    0.9601 H   0  0  0  0  0
   11.6838    5.1725    0.0062 H   0  0  0  0  0
   12.0621    4.5154   -1.5969 H   0  0  0  0  0
   12.8413    7.2143    0.7861 H   0  0  0  0  0
   14.2749    9.1339   -0.4841 H   0  0  0  0  0
   13.9299    4.3849   -3.2052 H   0  0  0  0  0
   15.8423    7.7104   -5.1943 H   0  0  0  0  0
   15.5007    9.1208   -3.2120 H   0  0  0  0  0
   13.0766    4.4617   -5.6055 H   0  0  0  0  0
   15.2528    2.7730   -8.6235 H   0  0  0  0  0
   17.6510    3.2714   -8.9821 H   0  0  0  0  0
   19.7152    4.4213   -8.2889 H   0  0  0  0  0
   19.7151    5.8515   -6.2626 H   0  0  0  0  0
   17.6833    6.1319   -4.9437 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  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 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 31  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3315223

>  <PubChem CID>
118708058

>  <Formula>
C25H25N3O3

>  <Molecular Weight>
415.493000

>  <IUPAC Name>
(2S)-2-[[2-(6-isoquinolin-4-ylindol-1-yl)acetyl]amino]-4-methylpentanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)CN1C=CC2=C1C=C(C=C2)C3=CN=CC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)CN1C=CC2=C1C=C(C=C2)C3=CN=CC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C25H25N3O3/c1-16(2)11-22(25(30)31)27-24(29)15-28-10-9-17-7-8-18(12-23(17)28)21-14-26-13-19-5-3-4-6-20(19)21/h3-10,12-14,16,22H,11,15H2,1-2H3,(H,27,29)(H,30,31)/t22-/m0/s1

>  <InChI Key>
DSGAQGFOWYUCLM-QFIPXVFZSA-N

