
 CHEMBL273543

 75 80  0  0  0  0  0  0  0  0999 V2000
    3.0987    5.6870    1.1113 C   0  0  0  0  0
    4.0076    5.1429    0.1503 O   0  0  0  0  0
    3.4602    4.4330   -0.8836 C   0  0  0  0  0
    2.2621    4.2435   -1.0493 O   0  0  0  0  0
    4.5627    3.8819   -1.8075 C   0  0  0  0  0
    4.3230    4.2887   -3.2717 C   0  0  0  0  0
    4.3496    5.7770   -3.5491 C   0  0  0  0  0
    3.1814    6.5440   -3.4335 C   0  0  0  0  0
    3.2015    7.9142   -3.7001 C   0  0  0  0  0
    4.3868    8.5322   -4.0925 C   0  0  0  0  0
    5.5505    7.7780   -4.2242 C   0  0  0  0  0
    5.5340    6.4083   -3.9513 C   0  0  0  0  0
    5.8794    4.2685   -1.3041 N   0  0  0  0  0
    7.0619    3.6852   -1.6808 C   0  0  0  0  0
    7.1087    2.7578   -2.4836 O   0  0  0  0  0
    8.2993    4.2194   -0.9246 C   0  0  0  0  0
    9.5041    4.3631   -1.8857 C   0  0  0  0  0
    9.4911    5.7035   -2.5540 C   0  0  0  0  0
    8.7281    6.7513   -2.0782 C   0  0  0  0  0
    7.8502    6.7512   -0.8862 C   0  0  0  0  0
    8.0218    5.4841   -0.1946 N   0  0  0  0  0
    8.1054    5.6449    1.1771 C   0  0  0  0  0
    8.2953    4.7637    2.0001 O   0  0  0  0  0
    7.9158    7.1329    1.4810 C   0  0  0  0  0
    8.2650    7.7828    0.1432 C   0  0  0  0  0
    8.7755    7.5811    2.5514 N   0  0  0  0  0
    8.8948    8.8979    2.8676 C   0  0  0  0  0
    8.2099    9.7886    2.3881 O   0  0  0  0  0
    9.9196    9.0580    3.7313 O   0  0  0  0  0
   10.2473   10.4188    4.0448 C   0  0  0  0  0
    9.5928   10.9058    5.3156 C   0  0  0  0  0
    9.7736   12.2432    5.7010 C   0  0  0  0  0
    9.1936   12.7304    6.8731 C   0  0  0  0  0
    8.4258   11.8875    7.6733 C   0  0  0  0  0
    8.2409   10.5574    7.3046 C   0  0  0  0  0
    8.8245   10.0675    6.1356 C   0  0  0  0  0
    8.9343    7.8343   -2.8857 N   0  0  0  0  0
    9.8668    7.5254   -3.8492 C   0  0  0  0  0
   10.4152    8.3302   -4.8533 C   0  0  0  0  0
   11.3789    7.7559   -5.6858 C   0  0  0  0  0
   11.7697    6.4285   -5.5229 C   0  0  0  0  0
   11.2029    5.6330   -4.5200 C   0  0  0  0  0
   10.2345    6.1898   -3.6639 C   0  0  0  0  0
    2.0643    5.7269    0.7595 H   0  0  0  0  0
    3.4246    6.7052    1.3419 H   0  0  0  0  0
    3.1578    5.0886    2.0244 H   0  0  0  0  0
    4.5136    2.7896   -1.7291 H   0  0  0  0  0
    3.3541    3.8942   -3.6067 H   0  0  0  0  0
    5.0676    3.8033   -3.9181 H   0  0  0  0  0
    2.2392    6.0766   -3.1521 H   0  0  0  0  0
    2.2863    8.4953   -3.6180 H   0  0  0  0  0
    4.3967    9.5960   -4.3144 H   0  0  0  0  0
    6.4687    8.2510   -4.5613 H   0  0  0  0  0
    6.4501    5.8321   -4.0744 H   0  0  0  0  0
    5.8965    4.8837   -0.4980 H   0  0  0  0  0
    8.5339    3.4466   -0.1812 H   0  0  0  0  0
    9.5229    3.5632   -2.6337 H   0  0  0  0  0
   10.4312    4.2901   -1.3033 H   0  0  0  0  0
    6.7961    6.8617   -1.1594 H   0  0  0  0  0
    6.8696    7.3119    1.7537 H   0  0  0  0  0
    7.7507    8.7379   -0.0079 H   0  0  0  0  0
    9.3439    7.9879    0.0918 H   0  0  0  0  0
    9.4105    6.9297    2.9978 H   0  0  0  0  0
   10.0107   11.0912    3.2101 H   0  0  0  0  0
   11.3345   10.4507    4.1801 H   0  0  0  0  0
   10.3682   12.9159    5.0860 H   0  0  0  0  0
    9.3397   13.7680    7.1608 H   0  0  0  0  0
    7.9715   12.2665    8.5844 H   0  0  0  0  0
    7.6417    9.8975    7.9264 H   0  0  0  0  0
    8.6682    9.0241    5.8733 H   0  0  0  0  0
    8.5062    8.7443   -2.7772 H   0  0  0  0  0
   10.1173    9.3658   -4.9788 H   0  0  0  0  0
   11.8332    8.3572   -6.4698 H   0  0  0  0  0
   12.5258    6.0046   -6.1788 H   0  0  0  0  0
   11.5183    4.6011   -4.3988 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>
CHEMBL273543

>  <PubChem CID>
10627064

>  <Formula>
C33H32N4O6

>  <Molecular Weight>
580.641000

>  <IUPAC Name>
methyl (2R)-2-[[(2S,5S,11bR)-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-/m0/s1

>  <InChI Key>
CZJDJQPIKKCDGV-HFLBTKGNSA-N

