
 CHEMBL330918

 67 71  0  0  0  0  0  0  0  0999 V2000
    4.4827   -0.4731    0.5838 C   0  0  0  0  0
    3.7926    0.6623    1.3144 C   0  0  0  0  0
    4.4160    1.9008    0.9382 O   0  0  0  0  0
    3.6397    2.8005    0.2620 C   0  0  0  0  0
    2.4645    2.6163   -0.0364 O   0  0  0  0  0
    4.4222    4.1001   -0.0591 C   0  0  0  0  0
    3.7587    5.3087    0.5875 C   0  0  0  0  0
    4.1697    5.8298    1.8254 C   0  0  0  0  0
    3.5167    6.9283    2.3888 C   0  0  0  0  0
    2.4360    7.5146    1.7338 C   0  0  0  0  0
    2.0058    7.0019    0.5110 C   0  0  0  0  0
    2.6617    5.9087   -0.0565 C   0  0  0  0  0
    5.8459    4.0228    0.2705 N   0  0  0  0  0
    6.8166    3.8352   -0.6852 C   0  0  0  0  0
    6.5822    3.8698   -1.8903 O   0  0  0  0  0
    8.2380    3.6750   -0.1140 C   0  0  0  0  0
    9.1222    2.9710   -1.1550 C   0  0  0  0  0
   10.4161    2.4792   -0.5811 C   0  0  0  0  0
   11.6100    3.1714   -0.5221 C   0  0  0  0  0
   12.5447    2.3646    0.0697 N   0  0  0  0  0
   11.9890    1.1497    0.3948 C   0  0  0  0  0
   12.5664    0.0265    0.9990 C   0  0  0  0  0
   11.7506   -1.0897    1.2055 C   0  0  0  0  0
   10.4113   -1.0796    0.8243 C   0  0  0  0  0
    9.8498    0.0527    0.2230 C   0  0  0  0  0
   10.6519    1.1914    0.0005 C   0  0  0  0  0
    8.7417    5.0149    0.2115 N   0  0  0  0  0
    8.4955    5.6175    1.4242 C   0  0  0  0  0
    7.8731    5.0704    2.3287 O   0  0  0  0  0
    9.0367    6.9863    1.6062 C   0  0  0  0  0
    9.4315    7.4249    2.8698 C   0  0  0  0  0
    9.9396    8.7251    3.0329 C   0  0  0  0  0
   10.3539    9.2112    4.2866 C   0  0  0  0  0
   10.8491   10.5088    4.4134 C   0  0  0  0  0
   10.9354   11.3252    3.2917 C   0  0  0  0  0
   10.5264   10.8401    2.0465 C   0  0  0  0  0
   10.0273    9.5536    1.8918 C   0  0  0  0  0
    9.6391    9.1394    0.6728 N   0  0  0  0  0
    9.1434    7.8827    0.5554 C   0  0  0  0  0
    4.0502   -1.4376    0.8659 H   0  0  0  0  0
    5.5529   -0.4865    0.8152 H   0  0  0  0  0
    4.3909   -0.3484   -0.5000 H   0  0  0  0  0
    3.9259    0.5444    2.3946 H   0  0  0  0  0
    2.7167    0.6423    1.1121 H   0  0  0  0  0
    4.3520    4.2127   -1.1485 H   0  0  0  0  0
    5.0054    5.3990    2.3716 H   0  0  0  0  0
    3.8521    7.3256    3.3433 H   0  0  0  0  0
    1.9285    8.3656    2.1739 H   0  0  0  0  0
    1.1579    7.4501    0.0015 H   0  0  0  0  0
    2.3012    5.5166   -1.0065 H   0  0  0  0  0
    6.1147    3.9277    1.2453 H   0  0  0  0  0
    8.1786    3.0771    0.8042 H   0  0  0  0  0
    9.3337    3.6448   -1.9963 H   0  0  0  0  0
    8.5837    2.1152   -1.5830 H   0  0  0  0  0
   11.8765    4.1666   -0.8516 H   0  0  0  0  0
   13.5086    2.6155    0.2395 H   0  0  0  0  0
   13.6099    0.0142    1.2957 H   0  0  0  0  0
   12.1699   -1.9798    1.6691 H   0  0  0  0  0
    9.7952   -1.9595    0.9917 H   0  0  0  0  0
    8.8053    0.0446   -0.0736 H   0  0  0  0  0
    9.2600    5.4929   -0.5126 H   0  0  0  0  0
    9.3466    6.7545    3.7224 H   0  0  0  0  0
   10.2900    8.5821    5.1718 H   0  0  0  0  0
   11.1642   10.8821    5.3848 H   0  0  0  0  0
   11.3168   12.3396    3.3791 H   0  0  0  0  0
   10.5941   11.4853    1.1734 H   0  0  0  0  0
    8.8083    7.6367   -0.4476 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
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 27 28  1  0  0  0
 27 61  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 39  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
 35 36  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 39 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL330918

>  <PubChem CID>
15104631

>  <Formula>
C31H28N4O4

>  <Molecular Weight>
520.589000

>  <IUPAC Name>
ethyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(quinoline-3-carbonylamino)propanoyl]amino]-2-phenylacetate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C(C1=CC=CC=C1)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4=CC5=CC=CC=C5N=C4

>  <Isomeric SMILES>
CCOC(=O)[C@H](C1=CC=CC=C1)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)C4=CC5=CC=CC=C5N=C4

>  <InChI Std. ID>
InChI=1S/C31H28N4O4/c1-2-39-31(38)28(20-10-4-3-5-11-20)35-30(37)27(17-22-18-33-26-15-9-7-13-24(22)26)34-29(36)23-16-21-12-6-8-14-25(21)32-19-23/h3-16,18-19,27-28,33H,2,17H2,1H3,(H,34,36)(H,35,37)/t27-,28+/m1/s1

>  <InChI Key>
BNTFCCSMRNSBKQ-IZLXSDGUSA-N

