
 CHEMBL133257

 90 94  0  0  0  0  0  0  0  0999 V2000
    2.8253    3.3248   -2.8345 C   0  0  0  0  0
    3.7922    3.3673   -1.6480 C   0  0  0  0  0
    3.0070    3.4492   -0.3399 C   0  0  0  0  0
    4.7403    2.1498   -1.6969 C   0  0  0  0  0
    5.7970    2.1121   -0.5841 C   0  0  0  0  0
    6.8308    1.0131   -0.8787 C   0  0  0  0  0
    7.5605    1.1091   -1.8665 O   0  0  0  0  0
    6.9675    0.0316    0.0806 N   0  0  0  0  0
    7.8045   -1.1411   -0.1813 C   0  0  0  0  0
    8.7005   -1.5997    1.0034 C   0  0  0  0  0
    8.8168   -2.8027    1.2787 O   0  0  0  0  0
    9.5324   -0.7874    1.7068 N   0  0  0  0  0
    9.6263    0.6717    1.9328 C   0  0  0  0  0
   10.0478    1.4328    0.6496 C   0  0  0  0  0
   10.1557    0.8189   -0.4181 O   0  0  0  0  0
   10.4382    2.7653    0.6953 N   0  0  0  0  0
   11.2203    3.2461   -0.4443 C   0  0  0  0  0
   11.7764    4.5937   -0.0225 C   0  0  0  0  0
   11.9263    4.4312    1.4817 C   0  0  0  0  0
   10.7041    3.5896    1.8808 C   0  0  0  0  0
    9.6147    4.5404    2.4354 C   0  0  0  0  0
    9.6380    4.8305    3.6390 O   0  0  0  0  0
    8.7448    5.2505    1.6679 N   0  0  0  0  0
    8.1833    4.9526    0.3452 C   0  0  0  0  0
    7.0304    3.9404    0.5408 C   0  0  0  0  0
    6.5303    3.6972    1.6371 O   0  0  0  0  0
    6.6237    3.3155   -0.6109 N   0  0  0  0  0
    7.7932    6.2600   -0.3715 C   0  0  0  0  0
    7.3340    6.1257   -1.8250 C   0  0  0  0  0
    6.7509    7.4947   -2.1548 C   0  0  0  0  0
    6.2523    8.0642   -0.8266 C   0  0  0  0  0
    6.6451    7.0543    0.2528 C   0  0  0  0  0
    8.4574    1.2047    2.7459 C   0  0  0  0  0
    8.3686    0.4419    4.0348 C   0  0  0  0  0
    9.2661    0.3031    4.8528 O   0  0  0  0  0
    7.1796   -0.1618    4.2090 O   0  0  0  0  0
    6.9411   -2.3548   -0.6155 C   0  0  0  0  0
    5.9220   -2.1146   -1.6942 C   0  0  0  0  0
    4.5581   -2.3062   -1.5644 C   0  0  0  0  0
    3.9661   -2.0410   -2.7685 N   0  0  0  0  0
    4.9121   -1.6639   -3.6905 C   0  0  0  0  0
    4.7618   -1.2956   -5.0333 C   0  0  0  0  0
    5.9149   -0.9595   -5.7470 C   0  0  0  0  0
    7.1674   -1.0021   -5.1419 C   0  0  0  0  0
    7.3000   -1.3851   -3.8021 C   0  0  0  0  0
    6.1524   -1.7140   -3.0516 C   0  0  0  0  0
    3.3729    3.3137   -3.7830 H   0  0  0  0  0
    2.1751    4.2064   -2.8382 H   0  0  0  0  0
    2.1889    2.4343   -2.7983 H   0  0  0  0  0
    4.3833    4.2859   -1.7456 H   0  0  0  0  0
    2.4350    2.5327   -0.1623 H   0  0  0  0  0
    2.3029    4.2884   -0.3631 H   0  0  0  0  0
    3.6717    3.6101    0.5140 H   0  0  0  0  0
    5.2401    2.1475   -2.6758 H   0  0  0  0  0
    4.1541    1.2224   -1.6593 H   0  0  0  0  0
    5.3454    1.9628    0.4007 H   0  0  0  0  0
    6.2628   -0.0507    0.8025 H   0  0  0  0  0
    8.4913   -0.9137   -1.0025 H   0  0  0  0  0
   10.0795   -1.3465    2.3530 H   0  0  0  0  0
   10.5229    0.7436    2.5659 H   0  0  0  0  0
   12.0384    2.5388   -0.6288 H   0  0  0  0  0
   10.5982    3.2984   -1.3433 H   0  0  0  0  0
   12.7218    4.8272   -0.5201 H   0  0  0  0  0
   11.0695    5.3981   -0.2500 H   0  0  0  0  0
   12.8440    3.8688    1.6956 H   0  0  0  0  0
   11.9938    5.3946    1.9965 H   0  0  0  0  0
   10.9748    2.9269    2.7102 H   0  0  0  0  0
    8.1112    5.7586    2.2776 H   0  0  0  0  0
    8.9399    4.4577   -0.2553 H   0  0  0  0  0
    7.2534    3.3485   -1.4099 H   0  0  0  0  0
    8.6830    6.9084   -0.3701 H   0  0  0  0  0
    6.5371    5.3881   -1.9410 H   0  0  0  0  0
    8.1505    5.8513   -2.4995 H   0  0  0  0  0
    7.5243    8.1466   -2.5762 H   0  0  0  0  0
    5.9460    7.4197   -2.8936 H   0  0  0  0  0
    6.7269    9.0342   -0.6395 H   0  0  0  0  0
    5.1696    8.2271   -0.8372 H   0  0  0  0  0
    6.9409    7.5574    1.1787 H   0  0  0  0  0
    5.7892    6.4081    0.4779 H   0  0  0  0  0
    7.5104    1.1250    2.2154 H   0  0  0  0  0
    8.5720    2.2551    3.0099 H   0  0  0  0  0
    7.2741   -0.6594    5.0500 H   0  0  0  0  0
    6.4104   -2.7399    0.2675 H   0  0  0  0  0
    7.5983   -3.1694   -0.9489 H   0  0  0  0  0
    3.9640   -2.6365   -0.7226 H   0  0  0  0  0
    2.9787   -2.1242   -2.9653 H   0  0  0  0  0
    3.7874   -1.2678   -5.5092 H   0  0  0  0  0
    5.8329   -0.6599   -6.7890 H   0  0  0  0  0
    8.0543   -0.7285   -5.7077 H   0  0  0  0  0
    8.2839   -1.3952   -3.3422 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5 27  1  0  0  0
  5  6  1  0  0  0
  5 56  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 58  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 59  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 60  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 19  1  0  0  0
 18 63  1  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 19 66  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 68  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
 24 69  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 70  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 71  1  0  0  0
 29 30  1  0  0  0
 29 72  1  0  0  0
 29 73  1  0  0  0
 30 31  1  0  0  0
 30 74  1  0  0  0
 30 75  1  0  0  0
 31 32  1  0  0  0
 31 76  1  0  0  0
 31 77  1  0  0  0
 32 78  1  0  0  0
 32 79  1  0  0  0
 33 34  1  0  0  0
 33 80  1  0  0  0
 33 81  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 82  1  0  0  0
 37 38  1  0  0  0
 37 83  1  0  0  0
 37 84  1  0  0  0
 38 46  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 85  1  0  0  0
 40 41  1  0  0  0
 40 86  1  0  0  0
 41 46  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42 87  1  0  0  0
 43 44  2  0  0  0
 43 88  1  0  0  0
 44 45  1  0  0  0
 44 89  1  0  0  0
 45 46  2  0  0  0
 45 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL133257

>  <PubChem CID>
44357132

>  <Formula>
C33H44N6O7

>  <Molecular Weight>
636.750000

>  <IUPAC Name>
2-[(3S,6S,9R,12S,15R)-12-cyclopentyl-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C3CCCC3)CC(=O)O)CC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C3CCCC3)CC(=O)O)CC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C33H44N6O7/c1-18(2)14-23-29(42)35-24(15-20-17-34-22-11-6-5-10-21(20)22)30(43)37-25(16-27(40)41)33(46)39-13-7-12-26(39)31(44)38-28(32(45)36-23)19-8-3-4-9-19/h5-6,10-11,17-19,23-26,28,34H,3-4,7-9,12-16H2,1-2H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)/t23-,24+,25+,26-,28+/m1/s1

>  <InChI Key>
BVAWPBTZOQZBSS-YTZVEHKTSA-N

