
 CHEMBL339493

100104  0  0  0  0  0  0  0  0999 V2000
    1.3996   -0.4901   -2.0988 C   0  0  0  0  0
    2.4185   -0.2762   -0.9888 C   0  0  0  0  0
    3.4026    0.8906   -1.2459 C   0  0  0  0  0
    2.6557    2.2221   -1.3990 C   0  0  0  0  0
    4.4320    0.9690   -0.0893 C   0  0  0  0  0
    5.3092   -0.3025   -0.0789 C   0  0  0  0  0
    5.9750   -0.5739   -1.0884 O   0  0  0  0  0
    5.4104   -1.0592    1.0896 N   0  0  0  0  0
    4.8629   -0.5973    2.3679 C   0  0  0  0  0
    5.1570   -1.5009    3.5576 C   0  0  0  0  0
    5.2007   -2.9513    3.1258 C   0  0  0  0  0
    6.3587   -3.1559    2.1581 C   0  0  0  0  0
    6.5066   -2.0461    1.1037 C   0  0  0  0  0
    7.8483   -1.2668    1.2310 C   0  0  0  0  0
    7.8750   -0.1143    1.6842 O   0  0  0  0  0
    9.0161   -1.8703    0.7646 N   0  0  0  0  0
    9.1633   -3.3078    0.5224 C   0  0  0  0  0
   10.1609   -3.6108   -0.5869 C   0  0  0  0  0
   11.4909   -2.9207   -0.3296 C   0  0  0  0  0
   11.2782   -1.4201   -0.1766 C   0  0  0  0  0
   10.2491   -1.0695    0.9036 C   0  0  0  0  0
   10.8386   -1.1597    2.3449 C   0  0  0  0  0
   10.6541   -2.1867    3.0109 O   0  0  0  0  0
   11.6165   -0.1082    2.8397 N   0  0  0  0  0
   11.8734    1.1765    2.1446 C   0  0  0  0  0
   11.7308    2.4871    2.9714 C   0  0  0  0  0
   12.3276    2.6310    4.0426 O   0  0  0  0  0
   11.1703    3.5676    2.3179 N   0  0  0  0  0
   11.5680    4.9172    2.6800 C   0  0  0  0  0
   10.9081    5.8108    1.6321 C   0  0  0  0  0
   10.3043    4.8312    0.6206 C   0  0  0  0  0
    9.9649    3.6110    1.4667 C   0  0  0  0  0
    8.6931    3.8520    2.3390 C   0  0  0  0  0
    8.7214    3.7671    3.5698 O   0  0  0  0  0
    7.5057    4.2285    1.7774 N   0  0  0  0  0
    6.9352    3.8581    0.4735 C   0  0  0  0  0
    5.8231    2.8246    0.7777 C   0  0  0  0  0
    5.2550    2.7981    1.8695 O   0  0  0  0  0
    5.4024    2.0574   -0.2906 N   0  0  0  0  0
    6.2054    5.0369   -0.2079 C   0  0  0  0  0
    7.0765    6.1910   -0.6349 C   0  0  0  0  0
    7.3224    7.2546    0.2460 C   0  0  0  0  0
    8.1217    8.3285   -0.1456 C   0  0  0  0  0
    8.6811    8.3533   -1.4212 C   0  0  0  0  0
    8.4432    7.3022   -2.3054 C   0  0  0  0  0
    7.6444    6.2257   -1.9156 C   0  0  0  0  0
   13.3149    1.2023    1.6002 C   0  0  0  0  0
   12.1320   -0.2437    4.1996 C   0  0  0  0  0
    0.8274   -1.4041   -1.9077 H   0  0  0  0  0
    1.8917   -0.5959   -3.0704 H   0  0  0  0  0
    0.6852    0.3360   -2.1546 H   0  0  0  0  0
    2.9793   -1.2112   -0.8752 H   0  0  0  0  0
    1.8868   -0.1141   -0.0432 H   0  0  0  0  0
    3.9303    0.6962   -2.1893 H   0  0  0  0  0
    2.0649    2.4488   -0.5053 H   0  0  0  0  0
    1.9799    2.2013   -2.2594 H   0  0  0  0  0
    3.3491    3.0523   -1.5676 H   0  0  0  0  0
    3.8993    1.1228    0.8494 H   0  0  0  0  0
    3.7769   -0.5214    2.2386 H   0  0  0  0  0
    5.2446    0.4043    2.5795 H   0  0  0  0  0
    6.1215   -1.2237    4.0015 H   0  0  0  0  0
    4.3991   -1.3489    4.3342 H   0  0  0  0  0
    4.2548   -3.2306    2.6457 H   0  0  0  0  0
    5.3243   -3.6068    3.9950 H   0  0  0  0  0
    7.2856   -3.2556    2.7366 H   0  0  0  0  0
    6.2160   -4.1204    1.6546 H   0  0  0  0  0
    6.5091   -2.5197    0.1142 H   0  0  0  0  0
    8.2072   -3.7591    0.2535 H   0  0  0  0  0
    9.4803   -3.7773    1.4596 H   0  0  0  0  0
   10.3098   -4.6929   -0.6696 H   0  0  0  0  0
    9.7535   -3.2670   -1.5462 H   0  0  0  0  0
   11.9599   -3.3296    0.5728 H   0  0  0  0  0
   12.1743   -3.1125   -1.1644 H   0  0  0  0  0
   12.2401   -0.9463    0.0178 H   0  0  0  0  0
   10.9232   -1.0222   -1.1369 H   0  0  0  0  0
    9.9443   -0.0362    0.7289 H   0  0  0  0  0
   11.2314    1.2484    1.2750 H   0  0  0  0  0
   12.6604    4.9898    2.6574 H   0  0  0  0  0
   11.2209    5.1495    3.6922 H   0  0  0  0  0
   11.6213    6.4956    1.1633 H   0  0  0  0  0
   10.1223    6.4173    2.0967 H   0  0  0  0  0
    9.4625    5.2612    0.0898 H   0  0  0  0  0
   11.0664    4.5658   -0.1236 H   0  0  0  0  0
    9.8278    2.6965    0.8892 H   0  0  0  0  0
    6.8008    4.2923    2.5106 H   0  0  0  0  0
    7.7034    3.4086   -0.1617 H   0  0  0  0  0
    6.0465    1.9202   -1.0618 H   0  0  0  0  0
    5.4195    5.4239    0.4568 H   0  0  0  0  0
    5.6653    4.6757   -1.0942 H   0  0  0  0  0
    6.8927    7.2513    1.2463 H   0  0  0  0  0
    8.3017    9.1502    0.5436 H   0  0  0  0  0
    9.2983    9.1937   -1.7274 H   0  0  0  0  0
    8.8765    7.3262   -3.3020 H   0  0  0  0  0
    7.4631    5.4188   -2.6244 H   0  0  0  0  0
   14.0491    1.2821    2.4099 H   0  0  0  0  0
   13.4638    2.0669    0.9436 H   0  0  0  0  0
   13.5611    0.3003    1.0369 H   0  0  0  0  0
   13.1612    0.1212    4.2478 H   0  0  0  0  0
   12.1336   -1.2843    4.5359 H   0  0  0  0  0
   11.4930    0.3303    4.8768 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  1  0  0  0
  2 52  1  0  0  0
  2 53  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  4 55  1  0  0  0
  4 56  1  0  0  0
  4 57  1  0  0  0
  5 39  1  0  0  0
  5  6  1  0  0  0
  5 58  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 59  1  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
 10 61  1  0  0  0
 10 62  1  0  0  0
 11 12  1  0  0  0
 11 63  1  0  0  0
 11 64  1  0  0  0
 12 13  1  0  0  0
 12 65  1  0  0  0
 12 66  1  0  0  0
 13 14  1  0  0  0
 13 67  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
 17 18  1  0  0  0
 17 68  1  0  0  0
 17 69  1  0  0  0
 18 19  1  0  0  0
 18 70  1  0  0  0
 18 71  1  0  0  0
 19 20  1  0  0  0
 19 72  1  0  0  0
 19 73  1  0  0  0
 20 21  1  0  0  0
 20 74  1  0  0  0
 20 75  1  0  0  0
 21 22  1  0  0  0
 21 76  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 77  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 78  1  0  0  0
 29 79  1  0  0  0
 30 31  1  0  0  0
 30 80  1  0  0  0
 30 81  1  0  0  0
 31 32  1  0  0  0
 31 82  1  0  0  0
 31 83  1  0  0  0
 32 33  1  0  0  0
 32 84  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35 85  1  0  0  0
 36 37  1  0  0  0
 36 40  1  0  0  0
 36 86  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 87  1  0  0  0
 40 41  1  0  0  0
 40 88  1  0  0  0
 40 89  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 90  1  0  0  0
 43 44  2  0  0  0
 43 91  1  0  0  0
 44 45  1  0  0  0
 44 92  1  0  0  0
 45 46  2  0  0  0
 45 93  1  0  0  0
 46 94  1  0  0  0
 47 95  1  0  0  0
 47 96  1  0  0  0
 47 97  1  0  0  0
 48 98  1  0  0  0
 48 99  1  0  0  0
 48100  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL339493

>  <PubChem CID>
44350887

>  <Formula>
C36H52N6O6

>  <Molecular Weight>
664.848000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)C1C(=O)N2CCCCC2C(=O)N3CCCCC3C(=O)N(C(C(=O)N4CCCC4C(=O)NC(C(=O)N1)CC5=CC=CC=C5)C)C

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N3CCCC[C@H]3C(=O)N([C@@H](C(=O)N4CCC[C@H]4C(=O)N[C@@H](C(=O)N1)CC5=CC=CC=C5)C)C

>  <InChI Std. ID>
InChI=1S/C36H52N6O6/c1-5-23(2)30-36(48)42-20-12-10-17-29(42)35(47)41-19-11-9-16-28(41)34(46)39(4)24(3)33(45)40-21-13-18-27(40)32(44)37-26(31(43)38-30)22-25-14-7-6-8-15-25/h6-8,14-15,23-24,26-30H,5,9-13,16-22H2,1-4H3,(H,37,44)(H,38,43)/t23-,24+,26+,27-,28-,29+,30-/m0/s1

>  <InChI Key>
BBYBEVWKNIHAKF-WHBJEBMZSA-N

