
 CHEMBL2371963

141147  0  0  0  0  0  0  0  0999 V2000
   -7.7459    8.1281   -2.4536 C   0  0  0  0  0
   -7.2589    7.7339   -1.0715 C   0  0  0  0  0
   -5.8489    8.2583   -0.7958 C   0  0  0  0  0
   -5.3769    7.7786    0.5748 C   0  0  0  0  0
   -3.9472    8.2067    0.9332 C   0  0  0  0  0
   -3.5690    7.5361    2.2647 C   0  0  0  0  0
   -4.0196    6.4312    2.5667 O   0  0  0  0  0
   -2.5876    8.1676    2.9908 N   0  0  0  0  0
   -2.1146    7.7325    4.3158 C   0  0  0  0  0
   -2.0052    6.2240    4.4681 C   0  0  0  0  0
   -1.4477    5.7110    5.7720 C   0  0  0  0  0
   -1.2750    6.3866    6.7778 O   0  0  0  0  0
   -1.2663    4.3397    5.7026 N   0  0  0  0  0
   -1.0138    3.4976    6.8504 C   0  0  0  0  0
   -2.3220    2.9895    7.4615 C   0  0  0  0  0
   -3.0759    4.0334    8.2924 C   0  0  0  0  0
   -2.4140    4.2796    9.6557 C   0  0  0  0  0
   -3.0014    5.4550   10.4526 C   0  0  0  0  0
   -2.5735    6.7474    9.9251 N   0  0  0  0  0
   -2.6779    7.8728   10.7196 C   0  0  0  0  0
   -3.1445    7.8179   11.8603 O   0  0  0  0  0
   -2.2271    9.2039   10.0860 C   0  0  0  0  0
   -3.2014   10.2206   10.5016 N   0  0  0  0  0
   -3.4382   11.3659    9.7842 C   0  0  0  0  0
   -2.7800   11.6401    8.7759 O   0  0  0  0  0
   -4.6945   12.1781   10.1878 C   0  0  0  0  0
   -4.6459   12.5365   11.6815 C   0  0  0  0  0
   -4.9978   14.0147   11.7500 C   0  0  0  0  0
   -4.5117   14.5564   10.4206 C   0  0  0  0  0
   -4.7882   13.4791    9.4888 N   0  0  0  0  0
   -5.2220   13.7860    8.2073 C   0  0  0  0  0
   -5.3194   14.9729    7.8601 O   0  0  0  0  0
   -5.7763   12.7056    7.2340 C   0  0  0  0  0
   -5.1240   11.4112    7.3568 N   0  0  0  0  0
   -5.3568   10.3498    6.5046 C   0  0  0  0  0
   -6.1505   10.3772    5.5698 O   0  0  0  0  0
   -4.6110    9.0809    6.9620 C   0  0  0  0  0
   -5.5726    8.1571    7.6930 C   0  0  0  0  0
   -6.1047    7.2665    6.5811 C   0  0  0  0  0
   -4.8996    7.0941    5.6619 C   0  0  0  0  0
   -4.0617    8.2589    5.8947 N   0  0  0  0  0
   -2.8145    8.5666    5.4102 C   0  0  0  0  0
   -2.2682    9.6196    5.7732 O   0  0  0  0  0
   -7.3247   12.6811    7.3022 C   0  0  0  0  0
   -7.9254   12.2866    8.6326 C   0  0  0  0  0
   -8.1646   13.2493    9.6173 C   0  0  0  0  0
   -8.6453   12.8763   10.8774 C   0  0  0  0  0
   -8.9187   11.5349   11.1943 C   0  0  0  0  0
   -8.7173   10.5856   10.1770 C   0  0  0  0  0
   -8.2325   10.9543    8.9154 C   0  0  0  0  0
   -9.3908   11.1427   12.5434 C   0  0  0  0  0
  -10.2670   11.9603   13.2815 C   0  0  0  0  0
  -10.7006   11.6002   14.5620 C   0  0  0  0  0
  -10.2752   10.4050   15.1317 C   0  0  0  0  0
   -9.4129    9.5739   14.4239 C   0  0  0  0  0
   -8.9727    9.9423   13.1476 C   0  0  0  0  0
   -0.7589    9.5536   10.3701 C   0  0  0  0  0
   -0.3964    9.7468   11.8133 C   0  0  0  0  0
    0.1203    8.7802   12.6554 C   0  0  0  0  0
    0.3327    9.3446   13.8833 N   0  0  0  0  0
   -0.0256   10.6713   13.8665 C   0  0  0  0  0
    0.0155   11.6279   14.8886 C   0  0  0  0  0
   -0.4031   12.9251   14.5805 C   0  0  0  0  0
   -0.8249   13.2539   13.2951 C   0  0  0  0  0
   -0.8472   12.2866   12.2826 C   0  0  0  0  0
   -0.4621   10.9614   12.5732 C   0  0  0  0  0
   -4.5391    5.3158   10.5656 C   0  0  0  0  0
   -5.3422    5.7020    9.7240 O   0  0  0  0  0
   -4.9841    4.6146   11.6532 N   0  0  0  0  0
   -2.9979    7.7205   -0.0644 N   0  0  0  0  0
   -1.8051    8.3608   -0.2941 C   0  0  0  0  0
   -1.4584    9.3782    0.2954 O   0  0  0  0  0
   -0.9496    7.6769   -1.3258 C   0  0  0  0  0
   -8.7613    7.7535   -2.6151 H   0  0  0  0  0
   -7.1005    7.7049   -3.2299 H   0  0  0  0  0
   -7.7592    9.2160   -2.5689 H   0  0  0  0  0
   -7.2712    6.6400   -0.9895 H   0  0  0  0  0
   -7.9526    8.1208   -0.3159 H   0  0  0  0  0
   -5.8364    9.3534   -0.8339 H   0  0  0  0  0
   -5.1711    7.8945   -1.5768 H   0  0  0  0  0
   -5.4537    6.6829    0.5950 H   0  0  0  0  0
   -6.0614    8.1483    1.3497 H   0  0  0  0  0
   -3.8778    9.2961    1.0263 H   0  0  0  0  0
   -2.2572    9.0722    2.6586 H   0  0  0  0  0
   -1.0751    8.0939    4.3470 H   0  0  0  0  0
   -1.3732    5.8399    3.6555 H   0  0  0  0  0
   -2.9729    5.7300    4.3709 H   0  0  0  0  0
   -1.5339    3.8699    4.8447 H   0  0  0  0  0
   -0.3953    4.0339    7.5736 H   0  0  0  0  0
   -0.4393    2.6427    6.4773 H   0  0  0  0  0
   -2.1101    2.1174    8.0913 H   0  0  0  0  0
   -2.9833    2.6416    6.6567 H   0  0  0  0  0
   -4.0924    3.6538    8.4534 H   0  0  0  0  0
   -3.1868    4.9669    7.7355 H   0  0  0  0  0
   -1.3386    4.4465    9.5323 H   0  0  0  0  0
   -2.5237    3.3620   10.2484 H   0  0  0  0  0
   -2.5918    5.3936   11.4695 H   0  0  0  0  0
   -2.3818    6.8394    8.9290 H   0  0  0  0  0
   -2.3121    9.0997    9.0010 H   0  0  0  0  0
   -3.6635   10.0545   11.3914 H   0  0  0  0  0
   -5.5727   11.5737    9.9576 H   0  0  0  0  0
   -3.6519   12.3813   12.1090 H   0  0  0  0  0
   -5.3459   11.9287   12.2644 H   0  0  0  0  0
   -4.5411   14.5208   12.6048 H   0  0  0  0  0
   -6.0841   14.1315   11.8302 H   0  0  0  0  0
   -5.0128   15.4916   10.1555 H   0  0  0  0  0
   -3.4286   14.7205   10.4296 H   0  0  0  0  0
   -5.5036   13.0537    6.2276 H   0  0  0  0  0
   -4.1316   11.4887    7.5925 H   0  0  0  0  0
   -3.8078    9.3756    7.6349 H   0  0  0  0  0
   -4.9971    7.5631    8.4038 H   0  0  0  0  0
   -6.3657    8.6666    8.2432 H   0  0  0  0  0
   -6.9193    7.7726    6.0507 H   0  0  0  0  0
   -6.4874    6.3109    6.9512 H   0  0  0  0  0
   -5.2004    7.0459    4.6161 H   0  0  0  0  0
   -4.3460    6.1958    5.9397 H   0  0  0  0  0
   -7.7330   12.0216    6.5275 H   0  0  0  0  0
   -7.7050   13.6796    7.0451 H   0  0  0  0  0
   -7.9541   14.2997    9.4219 H   0  0  0  0  0
   -8.7786   13.6579   11.6223 H   0  0  0  0  0
   -8.9446    9.5357   10.3507 H   0  0  0  0  0
   -8.0944   10.1899    8.1542 H   0  0  0  0  0
  -10.6362   12.8927   12.8597 H   0  0  0  0  0
  -11.3743   12.2547   15.1090 H   0  0  0  0  0
  -10.6155   10.1219   16.1241 H   0  0  0  0  0
   -9.0769    8.6386   14.8636 H   0  0  0  0  0
   -8.2823    9.2777   12.6324 H   0  0  0  0  0
   -0.4899   10.4652    9.8210 H   0  0  0  0  0
   -0.1222    8.7579    9.9601 H   0  0  0  0  0
    0.3554    7.7386   12.4827 H   0  0  0  0  0
    0.7088    8.8646   14.6886 H   0  0  0  0  0
    0.3601   11.3779   15.8867 H   0  0  0  0  0
   -0.3888   13.6894   15.3541 H   0  0  0  0  0
   -1.1359   14.2714   13.0721 H   0  0  0  0  0
   -1.1634   12.5598   11.2800 H   0  0  0  0  0
   -4.4350    4.6116   12.5025 H   0  0  0  0  0
   -5.9898    4.6019   11.7693 H   0  0  0  0  0
   -3.0748    6.7470   -0.3333 H   0  0  0  0  0
   -0.2605    8.4012   -1.7687 H   0  0  0  0  0
   -1.5717    7.2658   -2.1271 H   0  0  0  0  0
   -0.3824    6.8707   -0.8542 H   0  0  0  0  0
  1  2  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  2  3  1  0  0  0
  2 77  1  0  0  0
  2 78  1  0  0  0
  3  4  1  0  0  0
  3 79  1  0  0  0
  3 80  1  0  0  0
  4  5  1  0  0  0
  4 81  1  0  0  0
  4 82  1  0  0  0
  5 70  1  0  0  0
  5  6  1  0  0  0
  5 83  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 84  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 85  1  0  0  0
 10 11  1  0  0  0
 10 86  1  0  0  0
 10 87  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 88  1  0  0  0
 14 15  1  0  0  0
 14 89  1  0  0  0
 14 90  1  0  0  0
 15 16  1  0  0  0
 15 91  1  0  0  0
 15 92  1  0  0  0
 16 17  1  0  0  0
 16 93  1  0  0  0
 16 94  1  0  0  0
 17 18  1  0  0  0
 17 95  1  0  0  0
 17 96  1  0  0  0
 18 67  1  0  0  0
 18 19  1  0  0  0
 18 97  1  0  0  0
 19 20  1  0  0  0
 19 98  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 57  1  0  0  0
 22 23  1  0  0  0
 22 99  1  0  0  0
 23 24  1  0  0  0
 23100  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26101  1  0  0  0
 27 28  1  0  0  0
 27102  1  0  0  0
 27103  1  0  0  0
 28 29  1  0  0  0
 28104  1  0  0  0
 28105  1  0  0  0
 29 30  1  0  0  0
 29106  1  0  0  0
 29107  1  0  0  0
 30 31  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 44  1  0  0  0
 33 34  1  0  0  0
 33108  1  0  0  0
 34 35  1  0  0  0
 34109  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 41  1  0  0  0
 37 38  1  0  0  0
 37110  1  0  0  0
 38 39  1  0  0  0
 38111  1  0  0  0
 38112  1  0  0  0
 39 40  1  0  0  0
 39113  1  0  0  0
 39114  1  0  0  0
 40 41  1  0  0  0
 40115  1  0  0  0
 40116  1  0  0  0
 41 42  1  0  0  0
 42 43  2  0  0  0
 44 45  1  0  0  0
 44117  1  0  0  0
 44118  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46119  1  0  0  0
 47 48  2  0  0  0
 47120  1  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  2  0  0  0
 49121  1  0  0  0
 50122  1  0  0  0
 51 52  2  0  0  0
 51 56  1  0  0  0
 52 53  1  0  0  0
 52123  1  0  0  0
 53 54  2  0  0  0
 53124  1  0  0  0
 54 55  1  0  0  0
 54125  1  0  0  0
 55 56  2  0  0  0
 55126  1  0  0  0
 56127  1  0  0  0
 57 58  1  0  0  0
 57128  1  0  0  0
 57129  1  0  0  0
 58 66  1  0  0  0
 58 59  2  0  0  0
 59 60  1  0  0  0
 59130  1  0  0  0
 60 61  1  0  0  0
 60131  1  0  0  0
 61 66  1  0  0  0
 61 62  2  0  0  0
 62 63  1  0  0  0
 62132  1  0  0  0
 63 64  2  0  0  0
 63133  1  0  0  0
 64 65  1  0  0  0
 64134  1  0  0  0
 65 66  2  0  0  0
 65135  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69136  1  0  0  0
 69137  1  0  0  0
 70 71  1  0  0  0
 70138  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73139  1  0  0  0
 73140  1  0  0  0
 73141  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2371963

>  <PubChem CID>
73354708

>  <Formula>
C54H68N10O9

>  <Molecular Weight>
1001.199000

>  <IUPAC Name>


>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C3CCCN3C1=O)CC4=CC=C(C=C4)C5=CC=CC=C5)CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)C

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C1=O)CC4=CC=C(C=C4)C5=CC=CC=C5)CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C54H68N10O9/c1-3-4-17-41(58-33(2)65)49(68)61-44-31-47(66)56-26-11-10-19-40(48(55)67)59-50(69)42(30-37-32-57-39-18-9-8-16-38(37)39)60-51(70)45-20-12-27-63(45)53(72)43(62-52(71)46-21-13-28-64(46)54(44)73)29-34-22-24-36(25-23-34)35-14-6-5-7-15-35/h5-9,14-16,18,22-25,32,40-46,57H,3-4,10-13,17,19-21,26-31H2,1-2H3,(H2,55,67)(H,56,66)(H,58,65)(H,59,69)(H,60,70)(H,61,68)(H,62,71)/t40-,41-,42-,43-,44-,45-,46-/m0/s1

>  <InChI Key>
BHIQIMLFSJYURU-BEGKBBJWSA-N

