
 CHEMBL338146

 75 80  0  0  0  0  0  0  0  0999 V2000
    7.1453    4.5992   -6.3728 C   0  0  0  0  0
    6.8700    4.6321   -4.9696 O   0  0  0  0  0
    5.6087    5.0568   -4.6505 C   0  0  0  0  0
    4.7126    5.2323   -5.4674 O   0  0  0  0  0
    5.5393    5.4736   -3.1733 C   0  0  0  0  0
    4.1329    5.3808   -2.5694 C   0  0  0  0  0
    3.5625    3.9987   -2.3519 C   0  0  0  0  0
    2.7609    3.3986   -3.3330 C   0  0  0  0  0
    2.1297    2.1782   -3.0842 C   0  0  0  0  0
    2.2992    1.5412   -1.8567 C   0  0  0  0  0
    3.1126    2.1167   -0.8825 C   0  0  0  0  0
    3.7448    3.3374   -1.1293 C   0  0  0  0  0
    6.5817    4.8713   -2.3346 N   0  0  0  0  0
    7.2479    5.6202   -1.3895 C   0  0  0  0  0
    6.8567    6.7508   -1.0875 O   0  0  0  0  0
    8.4589    4.9452   -0.6995 C   0  0  0  0  0
    9.4700    4.3366   -1.7009 C   0  0  0  0  0
   10.3112    5.4152   -2.3074 C   0  0  0  0  0
   10.4909    6.6326   -1.6757 C   0  0  0  0  0
    9.8617    7.0685   -0.4013 C   0  0  0  0  0
    9.1512    5.9301    0.1567 N   0  0  0  0  0
    9.1297    5.9659    1.5331 C   0  0  0  0  0
    8.5676    5.1754    2.2739 O   0  0  0  0  0
    9.9877    7.1598    1.9710 C   0  0  0  0  0
   10.8221    7.4403    0.7149 C   0  0  0  0  0
   10.7702    6.8011    3.1368 N   0  0  0  0  0
   11.5314    7.6421    3.8854 C   0  0  0  0  0
   12.0269    7.2795    4.9423 O   0  0  0  0  0
   11.6621    8.8704    3.3321 O   0  0  0  0  0
   12.4392    9.8019    4.0960 C   0  0  0  0  0
   13.3482   10.5692    3.1677 C   0  0  0  0  0
   14.2940    9.8894    2.3855 C   0  0  0  0  0
   15.1736   10.5948    1.5631 C   0  0  0  0  0
   15.1203   11.9865    1.5171 C   0  0  0  0  0
   14.1872   12.6733    2.2918 C   0  0  0  0  0
   13.3057   11.9693    3.1147 C   0  0  0  0  0
   11.2836    7.4098   -2.4746 N   0  0  0  0  0
   11.6110    6.7173   -3.6223 C   0  0  0  0  0
   12.3770    7.1149   -4.7247 C   0  0  0  0  0
   12.5378    6.1977   -5.7678 C   0  0  0  0  0
   11.9591    4.9320   -5.7080 C   0  0  0  0  0
   11.1976    4.5474   -4.5990 C   0  0  0  0  0
   11.0165    5.4553   -3.5378 C   0  0  0  0  0
    8.2319    4.5982   -6.5036 H   0  0  0  0  0
    6.7500    5.4859   -6.8808 H   0  0  0  0  0
    6.7348    3.6867   -6.8120 H   0  0  0  0  0
    5.7749    6.5465   -3.2234 H   0  0  0  0  0
    3.4307    5.9455   -3.1975 H   0  0  0  0  0
    4.1272    5.9029   -1.6025 H   0  0  0  0  0
    2.5893    3.8959   -4.2863 H   0  0  0  0  0
    1.4857    1.7368   -3.8410 H   0  0  0  0  0
    1.7868    0.6039   -1.6547 H   0  0  0  0  0
    3.2342    1.6267    0.0805 H   0  0  0  0  0
    4.3473    3.7891   -0.3434 H   0  0  0  0  0
    6.8826    3.9355   -2.5739 H   0  0  0  0  0
    8.0515    4.1512   -0.0622 H   0  0  0  0  0
    8.9812    3.7437   -2.4790 H   0  0  0  0  0
   10.1422    3.6609   -1.1550 H   0  0  0  0  0
    9.1393    7.8734   -0.5807 H   0  0  0  0  0
    9.3290    8.0012    2.2135 H   0  0  0  0  0
   11.1515    8.4824    0.6504 H   0  0  0  0  0
   11.7213    6.8094    0.6990 H   0  0  0  0  0
   10.5693    5.9122    3.5834 H   0  0  0  0  0
   13.0579    9.3306    4.8685 H   0  0  0  0  0
   11.7371   10.4798    4.5941 H   0  0  0  0  0
   14.3555    8.8035    2.4253 H   0  0  0  0  0
   15.9074   10.0585    0.9673 H   0  0  0  0  0
   15.8112   12.5365    0.8834 H   0  0  0  0  0
   14.1517   13.7593    2.2620 H   0  0  0  0  0
   12.5930   12.5234    3.7214 H   0  0  0  0  0
   11.5725    8.3593   -2.2808 H   0  0  0  0  0
   12.8295    8.0998   -4.7768 H   0  0  0  0  0
   13.1252    6.4782   -6.6393 H   0  0  0  0  0
   12.0994    4.2347   -6.5303 H   0  0  0  0  0
   10.7494    3.5594   -4.5626 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 11 12  2  0  0  0
 11 53  1  0  0  0
 12 54  1  0  0  0
 13 14  1  0  0  0
 13 55  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 35 36  2  0  0  0
 35 69  1  0  0  0
 36 70  1  0  0  0
 37 38  1  0  0  0
 37 71  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 72  1  0  0  0
 40 41  2  0  0  0
 40 73  1  0  0  0
 41 42  1  0  0  0
 41 74  1  0  0  0
 42 43  2  0  0  0
 42 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL338146

>  <PubChem CID>
10793361

>  <Formula>
C33H32N4O6

>  <Molecular Weight>
580.641000

>  <IUPAC Name>
methyl (2R)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C(CC1=CC=CC=C1)NC(=O)C2CC3=C(C4N2C(=O)C(C4)NC(=O)OCC5=CC=CC=C5)NC6=CC=CC=C36

>  <Isomeric SMILES>
COC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H]2CC3=C([C@H]4N2C(=O)[C@@H](C4)NC(=O)OCC5=CC=CC=C5)NC6=CC=CC=C36

>  <InChI Std. ID>
InChI=1S/C33H32N4O6/c1-42-32(40)26(16-20-10-4-2-5-11-20)35-30(38)28-17-23-22-14-8-9-15-24(22)34-29(23)27-18-25(31(39)37(27)28)36-33(41)43-19-21-12-6-3-7-13-21/h2-15,25-28,34H,16-19H2,1H3,(H,35,38)(H,36,41)/t25-,26-,27+,28-/m1/s1

>  <InChI Key>
CZJDJQPIKKCDGV-ZZXHUEHTSA-N

