
 CHEMBL339450

110115  0  0  0  0  0  0  0  0999 V2000
    4.0542    0.0209   -4.0951 C   0  0  0  0  0
    4.5914    0.7047   -2.8440 C   0  0  0  0  0
    5.7538   -0.0502   -2.1596 C   0  0  0  0  0
    6.9510   -0.2169   -3.1074 C   0  0  0  0  0
    6.1288    0.6417   -0.8203 C   0  0  0  0  0
    7.3238   -0.0615   -0.1278 C   0  0  0  0  0
    8.4663    0.3894   -0.2938 O   0  0  0  0  0
    7.1054   -1.2126    0.6026 N   0  0  0  0  0
    5.7898   -1.6105    1.1103 C   0  0  0  0  0
    5.8640   -2.7149    2.1573 C   0  0  0  0  0
    6.6330   -3.9327    1.6543 C   0  0  0  0  0
    7.8099   -3.5701    0.7428 C   0  0  0  0  0
    8.2516   -2.1063    0.8814 C   0  0  0  0  0
    8.9636   -1.8518    2.2347 C   0  0  0  0  0
    9.6152   -2.7252    2.8029 O   0  0  0  0  0
    8.8886   -0.5547    2.7153 N   0  0  0  0  0
    9.1911   -0.3255    4.1288 C   0  0  0  0  0
   10.6867   -0.3498    4.5140 C   0  0  0  0  0
   10.9997   -0.9772    5.5381 O   0  0  0  0  0
   11.6371    0.4358    3.8605 N   0  0  0  0  0
   11.3911    1.4401    2.7731 C   0  0  0  0  0
   11.5639    2.8979    3.3081 C   0  0  0  0  0
   12.2543    3.1297    4.3078 O   0  0  0  0  0
   11.0791    3.9638    2.5746 N   0  0  0  0  0
   11.5942    5.2949    2.8784 C   0  0  0  0  0
   10.9503    6.2242    1.8640 C   0  0  0  0  0
   10.5034    5.2769    0.7542 C   0  0  0  0  0
   10.0500    4.0319    1.5178 C   0  0  0  0  0
    8.6344    4.2643    2.1259 C   0  0  0  0  0
    8.4057    4.1530    3.3342 O   0  0  0  0  0
    7.5738    4.6210    1.3372 N   0  0  0  0  0
    7.2916    4.1916   -0.0409 C   0  0  0  0  0
    6.5096    2.8700    0.0909 C   0  0  0  0  0
    5.8409    2.6117    1.0886 O   0  0  0  0  0
    6.5677    2.0319   -1.0048 N   0  0  0  0  0
    6.3494    5.1613   -0.7858 C   0  0  0  0  0
    6.8463    6.5743   -0.9742 C   0  0  0  0  0
    6.0285    7.6553   -0.6100 C   0  0  0  0  0
    6.4638    8.9702   -0.7846 C   0  0  0  0  0
    7.7235    9.2212   -1.3209 C   0  0  0  0  0
    8.5333    8.1585   -1.7132 C   0  0  0  0  0
    8.0860    6.8437   -1.5652 C   0  0  0  0  0
   12.3757    1.2822    1.5806 C   0  0  0  0  0
   12.3786   -0.0609    0.8880 C   0  0  0  0  0
   13.1568   -1.1196    1.3763 C   0  0  0  0  0
   13.1706   -2.3565    0.7300 C   0  0  0  0  0
   12.4199   -2.5464   -0.4256 C   0  0  0  0  0
   11.6564   -1.4982   -0.9332 C   0  0  0  0  0
   11.6316   -0.2644   -0.2775 C   0  0  0  0  0
   12.9471    0.4379    4.5136 C   0  0  0  0  0
    8.5892    0.9725    4.6925 C   0  0  0  0  0
    7.1125    1.0837    4.5156 C   0  0  0  0  0
    6.0715    0.1908    4.6431 C   0  0  0  0  0
    4.8750    0.7839    4.3383 N   0  0  0  0  0
    5.1683    2.0387    4.0828 C   0  0  0  0  0
    6.5073    2.2744    4.1980 N   0  0  0  0  0
    3.1827    0.5653   -4.4737 H   0  0  0  0  0
    3.7461   -1.0072   -3.8824 H   0  0  0  0  0
    4.7975    0.0039   -4.8976 H   0  0  0  0  0
    3.7645    0.8081   -2.1307 H   0  0  0  0  0
    4.9060    1.7201   -3.1138 H   0  0  0  0  0
    5.4005   -1.0620   -1.9218 H   0  0  0  0  0
    7.3314    0.7495   -3.4517 H   0  0  0  0  0
    6.6770   -0.8045   -3.9892 H   0  0  0  0  0
    7.7716   -0.7588   -2.6272 H   0  0  0  0  0
    5.2589    0.6435   -0.1572 H   0  0  0  0  0
    5.1902   -1.9434    0.2568 H   0  0  0  0  0
    5.3016   -0.7296    1.5397 H   0  0  0  0  0
    6.3639   -2.3325    3.0538 H   0  0  0  0  0
    4.8566   -3.0099    2.4714 H   0  0  0  0  0
    5.9534   -4.5981    1.1076 H   0  0  0  0  0
    6.9920   -4.5071    2.5168 H   0  0  0  0  0
    8.6427   -4.2588    0.9271 H   0  0  0  0  0
    7.4988   -3.7402   -0.2969 H   0  0  0  0  0
    9.0146   -1.9241    0.1170 H   0  0  0  0  0
    8.1459   -0.0008    2.3054 H   0  0  0  0  0
    8.7328   -1.1691    4.6655 H   0  0  0  0  0
   10.3700    1.3377    2.4089 H   0  0  0  0  0
   12.6843    5.2774    2.7639 H   0  0  0  0  0
   11.3524    5.5732    3.9092 H   0  0  0  0  0
   11.6350    7.0005    1.5104 H   0  0  0  0  0
   10.0819    6.7237    2.3101 H   0  0  0  0  0
    9.7328    5.7352    0.1434 H   0  0  0  0  0
   11.3568    5.0358    0.1088 H   0  0  0  0  0
   10.0361    3.1222    0.9141 H   0  0  0  0  0
    6.7337    4.7003    1.9030 H   0  0  0  0  0
    8.2288    4.0132   -0.5745 H   0  0  0  0  0
    7.3795    2.1369   -1.6028 H   0  0  0  0  0
    5.3908    5.1948   -0.2476 H   0  0  0  0  0
    6.1117    4.7587   -1.7794 H   0  0  0  0  0
    5.0385    7.4855   -0.1906 H   0  0  0  0  0
    5.8187    9.7984   -0.5016 H   0  0  0  0  0
    8.0686   10.2445   -1.4435 H   0  0  0  0  0
    9.5135    8.3549   -2.1403 H   0  0  0  0  0
    8.7258    6.0358   -1.9092 H   0  0  0  0  0
   13.4039    1.5094    1.8917 H   0  0  0  0  0
   12.1614    2.0518    0.8271 H   0  0  0  0  0
   13.7631   -0.9970    2.2691 H   0  0  0  0  0
   13.7663   -3.1708    1.1350 H   0  0  0  0  0
   12.4304   -3.5106   -0.9258 H   0  0  0  0  0
   11.0686   -1.6432   -1.8351 H   0  0  0  0  0
   11.0211    0.5353   -0.6879 H   0  0  0  0  0
   12.8502    0.8819    5.5102 H   0  0  0  0  0
   13.6953    0.9910    3.9442 H   0  0  0  0  0
   13.2956   -0.5937    4.6315 H   0  0  0  0  0
    9.0689    1.8375    4.2274 H   0  0  0  0  0
    8.8141    1.0454    5.7644 H   0  0  0  0  0
    6.1203   -0.8532    4.9233 H   0  0  0  0  0
    4.4685    2.8142    3.8028 H   0  0  0  0  0
    6.9816    3.1608    4.0471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 57  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  2  3  1  0  0  0
  2 60  1  0  0  0
  2 61  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 62  1  0  0  0
  4 63  1  0  0  0
  4 64  1  0  0  0
  4 65  1  0  0  0
  5 35  1  0  0  0
  5  6  1  0  0  0
  5 66  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 67  1  0  0  0
  9 68  1  0  0  0
 10 11  1  0  0  0
 10 69  1  0  0  0
 10 70  1  0  0  0
 11 12  1  0  0  0
 11 71  1  0  0  0
 11 72  1  0  0  0
 12 13  1  0  0  0
 12 73  1  0  0  0
 12 74  1  0  0  0
 13 14  1  0  0  0
 13 75  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 76  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 77  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 78  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 79  1  0  0  0
 25 80  1  0  0  0
 26 27  1  0  0  0
 26 81  1  0  0  0
 26 82  1  0  0  0
 27 28  1  0  0  0
 27 83  1  0  0  0
 27 84  1  0  0  0
 28 29  1  0  0  0
 28 85  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 86  1  0  0  0
 32 33  1  0  0  0
 32 36  1  0  0  0
 32 87  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 88  1  0  0  0
 36 37  1  0  0  0
 36 89  1  0  0  0
 36 90  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 91  1  0  0  0
 39 40  2  0  0  0
 39 92  1  0  0  0
 40 41  1  0  0  0
 40 93  1  0  0  0
 41 42  2  0  0  0
 41 94  1  0  0  0
 42 95  1  0  0  0
 43 44  1  0  0  0
 43 96  1  0  0  0
 43 97  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45 98  1  0  0  0
 46 47  2  0  0  0
 46 99  1  0  0  0
 47 48  1  0  0  0
 47100  1  0  0  0
 48 49  2  0  0  0
 48101  1  0  0  0
 49102  1  0  0  0
 50103  1  0  0  0
 50104  1  0  0  0
 50105  1  0  0  0
 51 52  1  0  0  0
 51106  1  0  0  0
 51107  1  0  0  0
 52 53  2  0  0  0
 52 56  1  0  0  0
 53 54  1  0  0  0
 53108  1  0  0  0
 54 55  2  0  0  0
 55 56  1  0  0  0
 55109  1  0  0  0
 56110  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL339450

>  <PubChem CID>
10395390

>  <Formula>
C42H54N8O6

>  <Molecular Weight>
766.944000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)N(C(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CC5=CC=CC=C5)C)CC6=CN=CN6

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N([C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(=O)N1)CC4=CC=CC=C4)CC5=CC=CC=C5)C)CC6=CN=CN6

>  <InChI Std. ID>
InChI=1S/C42H54N8O6/c1-4-27(2)36-42(56)50-20-12-11-18-33(50)39(53)46-32(24-30-25-43-26-44-30)40(54)48(3)35(23-29-16-9-6-10-17-29)41(55)49-21-13-19-34(49)38(52)45-31(37(51)47-36)22-28-14-7-5-8-15-28/h5-10,14-17,25-27,31-36H,4,11-13,18-24H2,1-3H3,(H,43,44)(H,45,52)(H,46,53)(H,47,51)/t27-,31+,32-,33+,34-,35+,36-/m0/s1

>  <InChI Key>
BIHVYLXXSXHZID-ALQBPHJJSA-N

