
 CHEMBL2370702

104107  0  0  0  0  0  0  0  0999 V2000
    8.0000   -1.5486   -6.3321 C   0  0  0  0  0
    7.9156   -0.0326   -6.5071 C   0  0  0  0  0
    6.4831    0.4538   -6.2865 C   0  0  0  0  0
    8.9559    0.7422   -5.6673 C   0  0  0  0  0
    8.7112    0.8363   -4.1553 C   0  0  0  0  0
    8.8895   -0.5148   -3.4455 C   0  0  0  0  0
    9.9810   -1.0645   -3.3050 O   0  0  0  0  0
    7.7269   -1.0096   -2.8828 N   0  0  0  0  0
    7.8292   -2.0185   -1.8340 C   0  0  0  0  0
    8.1519   -1.1853   -0.5748 C   0  0  0  0  0
    7.3789   -0.3201   -0.1729 O   0  0  0  0  0
    9.3974   -1.4165   -0.0281 N   0  0  0  0  0
    9.9851   -0.5599    1.0106 C   0  0  0  0  0
   10.6415    0.6899    0.3555 C   0  0  0  0  0
   10.5895    0.9289   -0.8523 O   0  0  0  0  0
   11.3749    1.4883    1.2059 N   0  0  0  0  0
   12.2383    2.5852    0.7362 C   0  0  0  0  0
   11.5196    3.9491    0.6083 C   0  0  0  0  0
   12.1129    5.0246    0.6560 O   0  0  0  0  0
   10.2014    3.8718    0.2183 N   0  0  0  0  0
    9.4007    5.0648   -0.0172 C   0  0  0  0  0
    9.5836    5.7834   -1.3753 C   0  0  0  0  0
    9.1160    6.9219   -1.5239 O   0  0  0  0  0
   10.1585    5.2313   -2.4734 N   0  0  0  0  0
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    7.8982    4.7734    0.1766 C   0  0  0  0  0
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    7.7093    4.0657    3.9469 C   0  0  0  0  0
    6.6785    3.1331    3.9918 C   0  0  0  0  0
    6.0455    2.7422    2.8150 C   0  0  0  0  0
    6.4508    3.2735    1.5902 C   0  0  0  0  0
   13.5296    2.7033    1.5679 C   0  0  0  0  0
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   13.0007    4.1422    4.9183 N   0  0  0  0  0
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   12.8400    0.0538    5.4037 C   0  0  0  0  0
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    5.8035   -0.0186   -7.0044 H   0  0  0  0  0
    6.4127    1.5376   -6.4253 H   0  0  0  0  0
    8.9944    1.7634   -6.0714 H   0  0  0  0  0
    9.9514    0.3190   -5.8551 H   0  0  0  0  0
    7.7136    1.2405   -3.9548 H   0  0  0  0  0
    6.9796   -0.3355   -2.7501 H   0  0  0  0  0
    8.6447   -2.7148   -2.0527 H   0  0  0  0  0
   10.0678   -1.8092   -0.6851 H   0  0  0  0  0
   10.8267   -1.1508    1.3969 H   0  0  0  0  0
   11.1951    1.4601    2.2037 H   0  0  0  0  0
   12.5437    2.3336   -0.2885 H   0  0  0  0  0
    9.7802    2.9630    0.0657 H   0  0  0  0  0
    9.7256    5.8076    0.7229 H   0  0  0  0  0
   10.0549    5.8429   -3.2752 H   0  0  0  0  0
   11.4424    3.9724   -3.4696 H   0  0  0  0  0
   10.9169    3.3342   -1.9157 H   0  0  0  0  0
   10.3137    1.3292   -2.8345 H   0  0  0  0  0
    7.5820    4.0749   -0.6109 H   0  0  0  0  0
    7.3144    5.6911    0.0274 H   0  0  0  0  0
    8.9086    5.3431    2.7271 H   0  0  0  0  0
    8.2017    4.3725    4.8654 H   0  0  0  0  0
    6.3727    2.6954    4.9385 H   0  0  0  0  0
    5.2482    2.0038    2.8533 H   0  0  0  0  0
    5.9410    2.9475    0.6861 H   0  0  0  0  0
   14.1771    3.4792    1.1384 H   0  0  0  0  0
   14.0923    1.7639    1.4901 H   0  0  0  0  0
   13.3439    5.2518    3.1298 H   0  0  0  0  0
   12.9061    4.9102    5.5687 H   0  0  0  0  0
   12.4949    2.8099    7.3889 H   0  0  0  0  0
   12.4339    0.3265    7.4976 H   0  0  0  0  0
   12.8254   -1.0309    5.4719 H   0  0  0  0  0
   13.2713    0.0598    3.2900 H   0  0  0  0  0
    8.2439    0.4297    1.8813 H   0  0  0  0  0
    9.6130    0.3599    2.9416 H   0  0  0  0  0
    9.3592   -2.0855    3.2497 H   0  0  0  0  0
    7.9329   -2.0886    2.1973 H   0  0  0  0  0
    8.1226   -2.9142    5.0375 H   0  0  0  0  0
    6.9606   -1.8831    5.8238 H   0  0  0  0  0
    5.7048   -2.0122   -1.4521 H   0  0  0  0  0
    6.5482   -3.3558   -0.7123 H   0  0  0  0  0
    6.0576   -3.0468   -3.7351 H   0  0  0  0  0
    5.0403   -3.9720   -2.6212 H   0  0  0  0  0
    5.2226   -6.0242   -4.1788 H   0  0  0  0  0
    6.7461   -6.7980   -4.6558 H   0  0  0  0  0
    6.3440   -5.1906   -5.2933 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 57  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  6  7  2  0  0  0
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 54104  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2370702

>  <PubChem CID>
73353070

>  <Formula>
C38H50N8O7S

>  <Molecular Weight>
762.927000

>  <IUPAC Name>
3-[(2S,5R,8S,14S,17R)-8-benzyl-5-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-17-(2-methylsulfanylethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C38H50N8O7S/c1-22(2)17-29-37(52)44-28(15-16-54-3)36(51)43-27(13-14-32(39)47)35(50)46-31(19-24-20-40-26-12-8-7-11-25(24)26)38(53)45-30(18-23-9-5-4-6-10-23)34(49)41-21-33(48)42-29/h4-12,20,22,27-31,40H,13-19,21H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t27-,28+,29-,30-,31+/m0/s1

>  <InChI Key>
HOUZPIDCIQWWLS-GKFQJYPJSA-N

