
 CHEMBL3349531

 97100  0  0  0  0  0  0  0  0999 V2000
    0.3517    1.7120   -3.1678 C   0  0  0  0  0
    0.0898    2.2491   -1.7621 C   0  0  0  0  0
   -1.4170    2.3072   -1.4951 C   0  0  0  0  0
    0.7726    1.3971   -0.6763 C   0  0  0  0  0
    2.3086    1.3152   -0.7508 C   0  0  0  0  0
    2.9199    2.7395   -0.6430 C   0  0  0  0  0
    3.1031    3.4604   -1.6214 O   0  0  0  0  0
    3.0119    3.2221    0.6484 N   0  0  0  0  0
    3.0631    4.6620    0.9461 C   0  0  0  0  0
    2.7412    4.7662    2.4511 C   0  0  0  0  0
    1.9246    5.5549    2.9132 O   0  0  0  0  0
    3.4841    3.9009    3.2406 N   0  0  0  0  0
    2.8620    3.2982    4.4258 C   0  0  0  0  0
    2.3663    1.9165    3.9157 C   0  0  0  0  0
    2.0032    1.7610    2.7431 O   0  0  0  0  0
    2.3868    0.8398    4.7668 N   0  0  0  0  0
    1.6416   -0.3913    4.4062 C   0  0  0  0  0
    2.3176   -1.2803    3.3221 C   0  0  0  0  0
    1.8532   -2.3699    2.9968 O   0  0  0  0  0
    3.4227   -0.7405    2.7047 N   0  0  0  0  0
    4.0488   -1.3175    1.5069 C   0  0  0  0  0
    3.6873   -0.5548    0.2028 C   0  0  0  0  0
    4.1719   -0.8564   -0.8856 O   0  0  0  0  0
    2.7617    0.4543    0.3517 N   0  0  0  0  0
    5.5767   -1.4295    1.6658 C   0  0  0  0  0
    6.3269   -0.1120    1.6481 C   0  0  0  0  0
    7.0351    0.2664    0.4983 C   0  0  0  0  0
    7.7354    1.4727    0.4574 C   0  0  0  0  0
    7.7256    2.3209    1.5611 C   0  0  0  0  0
    7.0279    1.9572    2.7116 C   0  0  0  0  0
    6.3411    0.7409    2.7604 C   0  0  0  0  0
    1.3456   -1.2663    5.6392 C   0  0  0  0  0
    0.6378   -0.5451    6.7563 C   0  0  0  0  0
   -0.2888    0.4762    6.6457 C   0  0  0  0  0
   -0.6627    0.8624    7.9051 N   0  0  0  0  0
   -0.0184    0.0971    8.8464 C   0  0  0  0  0
   -0.1000    0.1343   10.2434 C   0  0  0  0  0
    0.6580   -0.7937   10.9618 C   0  0  0  0  0
    1.4641   -1.7205   10.3061 C   0  0  0  0  0
    1.5414   -1.7368    8.9082 C   0  0  0  0  0
    0.7895   -0.8083    8.1584 C   0  0  0  0  0
    3.8526    3.2644    5.5836 C   0  0  0  0  0
    4.1781    4.6770    6.0728 C   0  0  0  0  0
    5.0665    4.6036    7.2879 C   0  0  0  0  0
    4.6363    4.4367    8.4208 O   0  0  0  0  0
    6.4044    4.6435    7.0320 N   0  0  0  0  0
    4.4186    5.2901    0.6107 C   0  0  0  0  0
    4.3735    6.8082    0.7834 C   0  0  0  0  0
    5.9640    7.5949    0.3619 S   0  0  0  0  0
    5.9488    7.3576   -1.4353 C   0  0  0  0  0
    1.4117    1.7832   -3.4292 H   0  0  0  0  0
   -0.2059    2.2886   -3.9134 H   0  0  0  0  0
    0.0482    0.6634   -3.2542 H   0  0  0  0  0
    0.4652    3.2777   -1.7087 H   0  0  0  0  0
   -1.8660    1.3089   -1.5250 H   0  0  0  0  0
   -1.9213    2.9309   -2.2402 H   0  0  0  0  0
   -1.6188    2.7403   -0.5088 H   0  0  0  0  0
    0.3653    0.3771   -0.7106 H   0  0  0  0  0
    0.4835    1.7978    0.3056 H   0  0  0  0  0
    2.6427    0.8784   -1.6966 H   0  0  0  0  0
    2.5267    2.6459    1.3353 H   0  0  0  0  0
    2.2528    5.1393    0.3822 H   0  0  0  0  0
    4.1183    3.3035    2.7146 H   0  0  0  0  0
    1.9642    3.8598    4.7096 H   0  0  0  0  0
    2.4150    1.0382    5.7621 H   0  0  0  0  0
    0.6921   -0.0635    3.9608 H   0  0  0  0  0
    3.6734    0.2077    2.9400 H   0  0  0  0  0
    3.6475   -2.3302    1.3779 H   0  0  0  0  0
    2.3808    0.6172    1.2794 H   0  0  0  0  0
    5.9705   -2.0700    0.8652 H   0  0  0  0  0
    5.8161   -1.9494    2.6026 H   0  0  0  0  0
    7.0486   -0.3798   -0.3796 H   0  0  0  0  0
    8.2903    1.7445   -0.4376 H   0  0  0  0  0
    8.2761    3.2579    1.5249 H   0  0  0  0  0
    7.0415    2.6125    3.5777 H   0  0  0  0  0
    5.8398    0.4550    3.6808 H   0  0  0  0  0
    2.2946   -1.6681    6.0185 H   0  0  0  0  0
    0.7343   -2.1314    5.3517 H   0  0  0  0  0
   -0.7182    0.9665    5.7816 H   0  0  0  0  0
   -1.3288    1.5919    8.1212 H   0  0  0  0  0
   -0.7320    0.8512   10.7577 H   0  0  0  0  0
    0.6127   -0.7943   12.0487 H   0  0  0  0  0
    2.0381   -2.4405   10.8844 H   0  0  0  0  0
    2.1707   -2.4701    8.4127 H   0  0  0  0  0
    4.7730    2.7431    5.2902 H   0  0  0  0  0
    3.4345    2.6991    6.4245 H   0  0  0  0  0
    3.2665    5.2182    6.3511 H   0  0  0  0  0
    4.6729    5.2630    5.2890 H   0  0  0  0  0
    6.7728    5.0066    6.1636 H   0  0  0  0  0
    7.0147    4.6581    7.8402 H   0  0  0  0  0
    4.6845    5.0425   -0.4219 H   0  0  0  0  0
    5.2052    4.8637    1.2458 H   0  0  0  0  0
    4.1622    7.0644    1.8266 H   0  0  0  0  0
    3.5811    7.2548    0.1729 H   0  0  0  0  0
    6.1537    6.3141   -1.6856 H   0  0  0  0  0
    6.7319    7.9758   -1.8825 H   0  0  0  0  0
    4.9873    7.6593   -1.8590 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  3 55  1  0  0  0
  3 56  1  0  0  0
  3 57  1  0  0  0
  4  5  1  0  0  0
  4 58  1  0  0  0
  4 59  1  0  0  0
  5 24  1  0  0  0
  5  6  1  0  0  0
  5 60  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 61  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 62  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 63  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 64  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 65  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 66  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 21 68  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 69  1  0  0  0
 25 26  1  0  0  0
 25 70  1  0  0  0
 25 71  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 72  1  0  0  0
 28 29  2  0  0  0
 28 73  1  0  0  0
 29 30  1  0  0  0
 29 74  1  0  0  0
 30 31  2  0  0  0
 30 75  1  0  0  0
 31 76  1  0  0  0
 32 33  1  0  0  0
 32 77  1  0  0  0
 32 78  1  0  0  0
 33 41  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 79  1  0  0  0
 35 36  1  0  0  0
 35 80  1  0  0  0
 36 41  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 81  1  0  0  0
 38 39  2  0  0  0
 38 82  1  0  0  0
 39 40  1  0  0  0
 39 83  1  0  0  0
 40 41  2  0  0  0
 40 84  1  0  0  0
 42 43  1  0  0  0
 42 85  1  0  0  0
 42 86  1  0  0  0
 43 44  1  0  0  0
 43 87  1  0  0  0
 43 88  1  0  0  0
 44 46  1  0  0  0
 44 45  2  0  0  0
 46 89  1  0  0  0
 46 90  1  0  0  0
 47 48  1  0  0  0
 47 91  1  0  0  0
 47 92  1  0  0  0
 48 49  1  0  0  0
 48 93  1  0  0  0
 48 94  1  0  0  0
 49 50  1  0  0  0
 50 95  1  0  0  0
 50 96  1  0  0  0
 50 97  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3349531

>  <PubChem CID>
10327435

>  <Formula>
C36H47N7O6S

>  <Molecular Weight>
705.875000

>  <IUPAC Name>
3-[(2S,5S,8S,11S,14S)-8-benzyl-5-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCC(=O)N)CCSC

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCC(=O)N)CCSC

>  <InChI Std. ID>
InChI=1S/C36H47N7O6S/c1-21(2)17-28-34(47)40-27(15-16-50-3)33(46)39-26(13-14-31(37)44)32(45)43-30(19-23-20-38-25-12-8-7-11-24(23)25)36(49)42-29(35(48)41-28)18-22-9-5-4-6-10-22/h4-12,20-21,26-30,38H,13-19H2,1-3H3,(H2,37,44)(H,39,46)(H,40,47)(H,41,48)(H,42,49)(H,43,45)/t26-,27-,28-,29-,30-/m0/s1

>  <InChI Key>
DEKUMZCJPNNXOG-IIZANFQQSA-N

