
 CHEMBL343436

 74 78  0  0  0  0  0  0  0  0999 V2000
    2.8229    4.8400   -4.1086 C   0  0  0  0  0
    2.0122    3.8417   -3.2770 C   0  0  0  0  0
    0.7437    4.4844   -2.6983 C   0  0  0  0  0
    1.5862    2.6673   -4.1705 C   0  0  0  0  0
    2.8727    3.2511   -2.2656 O   0  0  0  0  0
    3.2459    3.9647   -1.1818 C   0  0  0  0  0
    2.8636    5.0852   -0.8906 O   0  0  0  0  0
    4.1090    3.2226   -0.4344 N   0  0  0  0  0
    4.3283    3.5023    0.9708 C   0  0  0  0  0
    4.8721    4.8871    1.3275 C   0  0  0  0  0
    6.3777    4.7096    1.4303 C   0  0  0  0  0
    6.9805    5.4987    2.5379 C   0  0  0  0  0
    7.6357    5.0038    3.6500 C   0  0  0  0  0
    7.8276    3.5333    3.8562 C   0  0  0  0  0
    7.7302    2.8069    2.4939 C   0  0  0  0  0
    6.5551    3.2978    1.7325 N   0  0  0  0  0
    5.4104    2.5622    1.5000 C   0  0  0  0  0
    5.3081    1.3488    1.5979 O   0  0  0  0  0
    9.0596    2.9311    1.7117 C   0  0  0  0  0
   10.1597    2.9721    2.2568 O   0  0  0  0  0
    8.9282    2.8251    0.3418 N   0  0  0  0  0
   10.0739    2.8726   -0.5818 C   0  0  0  0  0
   10.7774    1.4951   -0.6266 C   0  0  0  0  0
   12.0562    1.3349   -1.4273 C   0  0  0  0  0
   12.7803    2.3985   -1.9816 C   0  0  0  0  0
   13.9297    2.1611   -2.7433 C   0  0  0  0  0
   14.3959    0.8623   -2.9280 C   0  0  0  0  0
   13.7185   -0.2024   -2.3427 C   0  0  0  0  0
   12.5592    0.0329   -1.6003 C   0  0  0  0  0
    9.5806    3.3323   -1.9577 C   0  0  0  0  0
    9.3022    4.8068   -1.9263 C   0  0  0  0  0
    8.2127    5.3299   -1.7583 O   0  0  0  0  0
   10.4133    5.5512   -2.0810 O   0  0  0  0  0
    8.0340    6.1092    4.4450 C   0  0  0  0  0
    8.7107    6.2444    5.6717 C   0  0  0  0  0
    8.9526    7.5237    6.1836 C   0  0  0  0  0
    8.5328    8.6575    5.4912 C   0  0  0  0  0
    7.8592    8.5496    4.2707 C   0  0  0  0  0
    7.6227    7.2632    3.7722 C   0  0  0  0  0
    6.9950    6.8649    2.6109 N   0  0  0  0  0
    3.7107    4.3582   -4.5348 H   0  0  0  0  0
    3.1879    5.6695   -3.4940 H   0  0  0  0  0
    2.2284    5.2576   -4.9276 H   0  0  0  0  0
    0.9503    5.4505   -2.2272 H   0  0  0  0  0
    0.2903    3.8421   -1.9357 H   0  0  0  0  0
    0.0016    4.6765   -3.4812 H   0  0  0  0  0
    2.4585    2.1703   -4.6096 H   0  0  0  0  0
    0.9287    2.9933   -4.9836 H   0  0  0  0  0
    1.0586    1.9067   -3.5831 H   0  0  0  0  0
    4.1618    2.2547   -0.7298 H   0  0  0  0  0
    3.3882    3.3179    1.5028 H   0  0  0  0  0
    4.4499    5.1812    2.2986 H   0  0  0  0  0
    4.6179    5.6835    0.6236 H   0  0  0  0  0
    6.8744    4.9165    0.4782 H   0  0  0  0  0
    8.7785    3.3288    4.3586 H   0  0  0  0  0
    7.0225    3.1763    4.5112 H   0  0  0  0  0
    7.5949    1.7338    2.6777 H   0  0  0  0  0
    7.9997    2.6138   -0.0104 H   0  0  0  0  0
   10.7796    3.6056   -0.1689 H   0  0  0  0  0
   10.0519    0.7598   -1.0020 H   0  0  0  0  0
   11.0158    1.1923    0.4020 H   0  0  0  0  0
   12.4697    3.4309   -1.8446 H   0  0  0  0  0
   14.4642    2.9959   -3.1904 H   0  0  0  0  0
   15.2909    0.6817   -3.5172 H   0  0  0  0  0
   14.0900   -1.2164   -2.4633 H   0  0  0  0  0
   12.0460   -0.8141   -1.1482 H   0  0  0  0  0
    8.6613    2.8130   -2.2531 H   0  0  0  0  0
   10.2997    3.1508   -2.7614 H   0  0  0  0  0
   10.1043    6.4788   -2.0044 H   0  0  0  0  0
    9.0448    5.3661    6.2156 H   0  0  0  0  0
    9.4765    7.6306    7.1300 H   0  0  0  0  0
    8.7337    9.6428    5.9053 H   0  0  0  0  0
    7.5362    9.4355    3.7344 H   0  0  0  0  0
    6.6013    7.4990    1.9285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 54  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 62  1  0  0  0
 26 27  2  0  0  0
 26 63  1  0  0  0
 27 28  1  0  0  0
 27 64  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 69  1  0  0  0
 34 39  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 37  2  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 37 72  1  0  0  0
 38 39  2  0  0  0
 38 73  1  0  0  0
 39 40  1  0  0  0
 40 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL343436

>  <PubChem CID>
44362700

>  <Formula>
C30H34N4O6

>  <Molecular Weight>
546.624000

>  <IUPAC Name>
(3S)-3-[[(2S,5S,11bR)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-4-phenylbutanoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)OC(=O)NC1CC2C3=C(CC(N2C1=O)C(=O)NC(CC4=CC=CC=C4)CC(=O)O)C5=CC=CC=C5N3

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N[C@H]1C[C@@H]2C3=C(C[C@H](N2C1=O)C(=O)N[C@@H](CC4=CC=CC=C4)CC(=O)O)C5=CC=CC=C5N3

>  <InChI Std. ID>
InChI=1S/C30H34N4O6/c1-30(2,3)40-29(39)33-22-16-23-26-20(19-11-7-8-12-21(19)32-26)15-24(34(23)28(22)38)27(37)31-18(14-25(35)36)13-17-9-5-4-6-10-17/h4-12,18,22-24,32H,13-16H2,1-3H3,(H,31,37)(H,33,39)(H,35,36)/t18-,22-,23+,24-/m0/s1

>  <InChI Key>
FORFDJKYIXRELO-ABQRKTDGSA-N

