
 CHEMBL2112926

 92 96  0  0  0  0  0  0  0  0999 V2000
   -0.5895    1.5114    2.1554 C   0  0  0  0  0
    0.7868    1.7342    2.8085 C   0  0  0  0  0
    1.5829    0.4388    2.9151 C   0  0  0  0  0
    1.0737   -0.6216    3.2667 O   0  0  0  0  0
    2.9184    0.5868    2.6155 N   0  0  0  0  0
    3.7962   -0.5623    2.4021 C   0  0  0  0  0
    3.7573   -1.0920    0.9397 C   0  0  0  0  0
    2.4652   -1.7393    0.6795 N   0  0  0  0  0
    2.2578   -3.0360    1.1480 C   0  0  0  0  0
    3.1969   -3.7369    1.5331 O   0  0  0  0  0
    0.7769   -3.4271    1.3641 C   0  0  0  0  0
   -0.1258   -2.7300    0.4481 N   0  0  0  0  0
   -1.4224   -2.4492    0.8180 C   0  0  0  0  0
   -1.9510   -2.9601    1.8063 O   0  0  0  0  0
   -2.1083   -1.2863    0.0717 C   0  0  0  0  0
   -1.8663   -0.0747    0.8638 N   0  0  0  0  0
   -0.6182    0.4822    1.0405 C   0  0  0  0  0
    0.3684    0.1860    0.3731 O   0  0  0  0  0
   -1.7902   -1.2056   -1.4237 C   0  0  0  0  0
   -2.6569   -0.2668   -2.2181 C   0  0  0  0  0
   -3.9952    0.0266   -2.0313 C   0  0  0  0  0
   -4.3859    0.9123   -3.0005 N   0  0  0  0  0
   -3.3360    1.1908   -3.8418 C   0  0  0  0  0
   -3.2779    2.0178   -4.9702 C   0  0  0  0  0
   -2.0614    2.0975   -5.6539 C   0  0  0  0  0
   -0.9491    1.3791   -5.2240 C   0  0  0  0  0
   -1.0239    0.5619   -4.0907 C   0  0  0  0  0
   -2.2389    0.4638   -3.3807 C   0  0  0  0  0
    0.5659   -4.9486    1.4333 C   0  0  0  0  0
    0.7117   -5.6932    0.1260 C   0  0  0  0  0
    1.9469   -6.2363   -0.2526 C   0  0  0  0  0
    2.0689   -6.9602   -1.4392 C   0  0  0  0  0
    0.9590   -7.1468   -2.2608 C   0  0  0  0  0
   -0.2732   -6.6068   -1.8970 C   0  0  0  0  0
   -0.3968   -5.8834   -0.7100 C   0  0  0  0  0
    4.0537    0.0055   -0.1126 C   0  0  0  0  0
    5.3988    0.7056   -0.0108 C   0  0  0  0  0
    5.5233    2.0270   -0.4712 C   0  0  0  0  0
    6.7520    2.6921   -0.4196 C   0  0  0  0  0
    7.8769    2.0469    0.0873 C   0  0  0  0  0
    7.7761    0.7301    0.5258 C   0  0  0  0  0
    6.5511    0.0600    0.4616 C   0  0  0  0  0
    0.5976    2.3839    4.1730 C   0  0  0  0  0
   -0.4926    2.7788    4.5828 O   0  0  0  0  0
    1.7457    2.5952    4.9081 N   0  0  0  0  0
    1.7126    3.2852    6.2101 C   0  0  0  0  0
    1.2952    2.3387    7.3580 C   0  0  0  0  0
   -0.0270    1.8270    7.2264 O   0  0  0  0  0
    3.0821    3.9268    6.4953 C   0  0  0  0  0
    3.0646    4.7685    7.6407 O   0  0  0  0  0
   -1.3159    1.1983    2.9173 H   0  0  0  0  0
   -0.9532    2.4606    1.7400 H   0  0  0  0  0
    1.3425    2.4441    2.1823 H   0  0  0  0  0
    3.2437    1.4635    2.2244 H   0  0  0  0  0
    4.8052   -0.2381    2.6721 H   0  0  0  0  0
    3.5089   -1.3560    3.0996 H   0  0  0  0  0
    4.5214   -1.8710    0.8479 H   0  0  0  0  0
    1.6512   -1.1219    0.6945 H   0  0  0  0  0
    0.5493   -3.0414    2.3674 H   0  0  0  0  0
    0.3085   -2.1957   -0.2929 H   0  0  0  0  0
   -3.1829   -1.4867    0.1771 H   0  0  0  0  0
   -2.5618    0.1114    1.5766 H   0  0  0  0  0
   -1.9003   -2.2057   -1.8644 H   0  0  0  0  0
   -0.7446   -0.9206   -1.5772 H   0  0  0  0  0
   -4.7105   -0.3163   -1.2949 H   0  0  0  0  0
   -5.3156    1.2950   -3.1011 H   0  0  0  0  0
   -4.1442    2.5749   -5.3118 H   0  0  0  0  0
   -1.9844    2.7273   -6.5374 H   0  0  0  0  0
   -0.0134    1.4498   -5.7726 H   0  0  0  0  0
   -0.1498    0.0044   -3.7683 H   0  0  0  0  0
   -0.4338   -5.1607    1.8354 H   0  0  0  0  0
    1.2601   -5.3856    2.1641 H   0  0  0  0  0
    2.8213   -6.1111    0.3843 H   0  0  0  0  0
    3.0299   -7.3862   -1.7163 H   0  0  0  0  0
    1.0532   -7.7184   -3.1796 H   0  0  0  0  0
   -1.1417   -6.7594   -2.5322 H   0  0  0  0  0
   -1.3684   -5.4833   -0.4279 H   0  0  0  0  0
    3.2579    0.7615   -0.0693 H   0  0  0  0  0
    3.9910   -0.4353   -1.1162 H   0  0  0  0  0
    4.6651    2.5486   -0.8901 H   0  0  0  0  0
    6.8358    3.7124   -0.7872 H   0  0  0  0  0
    8.8333    2.5615    0.1253 H   0  0  0  0  0
    8.6551    0.2162    0.9065 H   0  0  0  0  0
    6.5264   -0.9773    0.7857 H   0  0  0  0  0
    2.5591    2.0247    4.7006 H   0  0  0  0  0
    0.9571    4.0783    6.1441 H   0  0  0  0  0
    1.3321    2.8632    8.3178 H   0  0  0  0  0
    1.9759    1.4835    7.4168 H   0  0  0  0  0
   -0.3747    2.0677    6.3435 H   0  0  0  0  0
    3.3775    4.5501    5.6444 H   0  0  0  0  0
    3.8618    3.1672    6.6231 H   0  0  0  0  0
    3.1208    4.2125    8.4371 H   0  0  0  0  0
  1 17  1  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 53  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 54  1  0  0  0
  6  7  1  0  0  0
  6 55  1  0  0  0
  6 56  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 59  1  0  0  0
 12 13  1  0  0  0
 12 60  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 61  1  0  0  0
 16 17  1  0  0  0
 16 62  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 19 64  1  0  0  0
 20 28  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 25 26  2  0  0  0
 25 68  1  0  0  0
 26 27  1  0  0  0
 26 69  1  0  0  0
 27 28  2  0  0  0
 27 70  1  0  0  0
 29 30  1  0  0  0
 29 71  1  0  0  0
 29 72  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 73  1  0  0  0
 32 33  2  0  0  0
 32 74  1  0  0  0
 33 34  1  0  0  0
 33 75  1  0  0  0
 34 35  2  0  0  0
 34 76  1  0  0  0
 35 77  1  0  0  0
 36 37  1  0  0  0
 36 78  1  0  0  0
 36 79  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 80  1  0  0  0
 39 40  2  0  0  0
 39 81  1  0  0  0
 40 41  1  0  0  0
 40 82  1  0  0  0
 41 42  2  0  0  0
 41 83  1  0  0  0
 42 84  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45 85  1  0  0  0
 46 49  1  0  0  0
 46 47  1  0  0  0
 46 86  1  0  0  0
 47 48  1  0  0  0
 47 87  1  0  0  0
 47 88  1  0  0  0
 48 89  1  0  0  0
 49 50  1  0  0  0
 49 90  1  0  0  0
 49 91  1  0  0  0
 50 92  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112926

>  <PubChem CID>
71449112

>  <Formula>
C37H42N6O7

>  <Molecular Weight>
682.778000

>  <IUPAC Name>
(2S,5S,8S)-5,8-dibenzyl-N-(1,3-dihydroxypropan-2-yl)-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-12-carboxamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(C(=O)NCC(NC(=O)C(NC(=O)C(NC1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)C(=O)NC(CO)CO

>  <Isomeric SMILES>
C1[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C(=O)N1)C(=O)NC(CO)CO)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C37H42N6O7/c44-21-27(22-45)41-35(48)29-18-33(46)42-32(17-25-19-38-30-14-8-7-13-28(25)30)37(50)43-31(16-24-11-5-2-6-12-24)36(49)40-26(20-39-34(29)47)15-23-9-3-1-4-10-23/h1-14,19,26-27,29,31-32,38,44-45H,15-18,20-22H2,(H,39,47)(H,40,49)(H,41,48)(H,42,46)(H,43,50)/t26-,29?,31-,32-/m0/s1

>  <InChI Key>
KTNKTXWFXSPETO-SCZDZCSISA-N

