
 sst4-selective analogue 17

140145  0  0  0  0  0  0  0  0999 V2000
    6.2767    8.7142    6.1929 C   0  0  0  0  0
    6.1354    9.3446    4.8078 C   0  0  0  0  0
    5.2918    8.4302    3.8840 C   0  0  0  0  0
    4.0937    8.5616    3.6407 O   0  0  0  0  0
    6.0035    7.3634    3.3761 N   0  0  0  0  0
    5.3612    6.2675    2.6573 C   0  0  0  0  0
    4.8824    6.7417    1.2702 C   0  0  0  0  0
    5.6664    6.8943    0.3360 O   0  0  0  0  0
    3.5350    7.0139    1.2117 N   0  0  0  0  0
    2.8502    7.5956    0.0495 C   0  0  0  0  0
    2.9439    9.1377   -0.0090 C   0  0  0  0  0
    2.7539    9.7771   -1.0407 O   0  0  0  0  0
    2.9714    9.7236    1.2380 N   0  0  0  0  0
    2.8358   11.1663    1.4605 C   0  0  0  0  0
    1.9181   11.4341    2.6558 C   0  0  0  0  0
    0.2355   10.6704    2.5820 S   0  0  0  0  0
    0.5452    8.7163    3.1584 S   0  0  0  0  0
    0.7456    8.8360    4.9810 C   0  0  0  0  0
   -0.5259    9.0747    5.8297 C   0  0  0  0  0
   -0.3522   10.3455    6.6924 C   0  0  0  0  0
    0.0383   11.4197    6.2490 O   0  0  0  0  0
   -0.7905   10.1981    7.9943 N   0  0  0  0  0
   -0.2281   10.9921    9.0984 C   0  0  0  0  0
   -0.7422   12.4464    9.2757 C   0  0  0  0  0
   -0.9757   12.9444   10.3778 O   0  0  0  0  0
   -0.7623   13.2087    8.1366 N   0  0  0  0  0
   -1.1776   14.6166    8.1048 C   0  0  0  0  0
    0.0453   15.5659    8.1263 C   0  0  0  0  0
    0.0454   16.6744    7.5918 O   0  0  0  0  0
    1.0943   15.1496    8.9248 N   0  0  0  0  0
    2.4582   15.3274    8.4126 C   0  0  0  0  0
    2.7343   14.0156    7.6522 C   0  0  0  0  0
    2.3637   12.9344    8.1183 O   0  0  0  0  0
    3.3103   14.1818    6.4167 N   0  0  0  0  0
    3.1617   13.2019    5.4074 C   0  0  0  0  0
    4.3643   12.4827    5.2146 N   0  0  0  0  0
    4.5558   11.1525    5.4642 C   0  0  0  0  0
    3.8124   10.4091    6.0885 O   0  0  0  0  0
    5.7015   10.7272    4.8303 N   0  0  0  0  0
    3.1453   13.9557    4.3344 O   0  0  0  0  0
    3.5004   15.6016    9.5024 C   0  0  0  0  0
    3.7344   14.4921   10.4895 C   0  0  0  0  0
    2.8199   13.9817   11.3916 C   0  0  0  0  0
    3.4004   12.9319   12.0471 N   0  0  0  0  0
    4.7080   12.7849   11.6514 C   0  0  0  0  0
    5.6789   11.8652   12.0672 C   0  0  0  0  0
    6.9445   11.9472   11.4798 C   0  0  0  0  0
    7.2226   12.9067   10.5102 C   0  0  0  0  0
    6.2354   13.8089   10.0961 C   0  0  0  0  0
    4.9507   13.7537   10.6768 C   0  0  0  0  0
   -2.0231   14.9157    6.8548 C   0  0  0  0  0
   -3.2532   14.0425    6.7388 C   0  0  0  0  0
   -4.4370   14.3802    7.4059 C   0  0  0  0  0
   -5.5580   13.5536    7.3126 C   0  0  0  0  0
   -5.5036   12.3829    6.5576 C   0  0  0  0  0
   -4.3307   12.0395    5.8896 C   0  0  0  0  0
   -3.2101   12.8645    5.9799 C   0  0  0  0  0
   -0.3032   10.2057   10.4286 C   0  0  0  0  0
   -1.6428    9.6630   10.9014 C   0  0  0  0  0
   -2.8739   10.2551   10.5898 C   0  0  0  0  0
   -4.0658    9.7506   11.1202 C   0  0  0  0  0
   -4.0460    8.6497   11.9723 C   0  0  0  0  0
   -2.8330    8.0486   12.2933 C   0  0  0  0  0
   -1.6423    8.5536   11.7655 C   0  0  0  0  0
   -1.8130    9.1593    5.1033 N   0  0  0  0  0
    4.2690   11.7248    1.5873 C   0  0  0  0  0
    5.2267   11.2311    0.9907 O   0  0  0  0  0
    4.4817   12.8199    2.3336 O   0  0  0  0  0
    3.1434    6.9396   -1.3126 C   0  0  0  0  0
    2.6874    5.4959   -1.3923 C   0  0  0  0  0
    3.6131    4.4612   -1.5771 C   0  0  0  0  0
    3.1832    3.1346   -1.6579 C   0  0  0  0  0
    1.8269    2.8294   -1.5511 C   0  0  0  0  0
    0.8972    3.8508   -1.3727 C   0  0  0  0  0
    1.3239    5.1769   -1.3014 C   0  0  0  0  0
    6.3590    5.1047    2.4558 C   0  0  0  0  0
    6.7415    4.4470    3.7774 C   0  0  0  0  0
    7.5773    5.5766    1.8578 O   0  0  0  0  0
    6.8374    9.3683    6.8690 H   0  0  0  0  0
    6.8039    7.7559    6.1315 H   0  0  0  0  0
    5.3037    8.5077    6.6504 H   0  0  0  0  0
    7.1407    9.3956    4.3697 H   0  0  0  0  0
    7.0111    7.4413    3.2777 H   0  0  0  0  0
    4.4978    5.9258    3.2413 H   0  0  0  0  0
    3.0625    7.1483    2.1025 H   0  0  0  0  0
    1.7884    7.4247    0.2757 H   0  0  0  0  0
    3.3239    9.1829    2.0260 H   0  0  0  0  0
    2.4026   11.6274    0.5647 H   0  0  0  0  0
    1.7206   12.5059    2.7084 H   0  0  0  0  0
    2.3892   11.1233    3.5893 H   0  0  0  0  0
    1.5320    9.5633    5.1962 H   0  0  0  0  0
    1.1567    7.8612    5.2721 H   0  0  0  0  0
   -0.6136    8.2237    6.5176 H   0  0  0  0  0
   -1.2221    9.3183    8.2478 H   0  0  0  0  0
    0.8395   11.1035    8.8703 H   0  0  0  0  0
   -0.2793   12.8226    7.3166 H   0  0  0  0  0
   -1.7622   14.8318    9.0078 H   0  0  0  0  0
    0.9629   14.2189    9.3118 H   0  0  0  0  0
    2.4574   16.1649    7.7051 H   0  0  0  0  0
    3.3195   15.0931    5.9902 H   0  0  0  0  0
    2.3600   12.5064    5.6724 H   0  0  0  0  0
    5.1086   13.0441    4.8474 H   0  0  0  0  0
    5.9170   11.2876    4.0152 H   0  0  0  0  0
    4.4505   15.8488    9.0125 H   0  0  0  0  0
    3.2042   16.4974   10.0637 H   0  0  0  0  0
    1.7892   14.2476   11.5878 H   0  0  0  0  0
    2.9361   12.3452   12.7244 H   0  0  0  0  0
    5.4589   11.1083   12.8116 H   0  0  0  0  0
    7.7189   11.2447   11.7765 H   0  0  0  0  0
    8.2092   12.9506   10.0569 H   0  0  0  0  0
    6.4599   14.5387    9.3242 H   0  0  0  0  0
   -2.3408   15.9671    6.8555 H   0  0  0  0  0
   -1.4111   14.7979    5.9499 H   0  0  0  0  0
   -4.4910   15.2894    7.9998 H   0  0  0  0  0
   -6.4745   13.8250    7.8285 H   0  0  0  0  0
   -6.3757   11.7396    6.4850 H   0  0  0  0  0
   -4.2896   11.1329    5.2932 H   0  0  0  0  0
   -2.2945   12.5860    5.4597 H   0  0  0  0  0
    0.3676    9.3418   10.3135 H   0  0  0  0  0
    0.1135   10.8121   11.2429 H   0  0  0  0  0
   -2.9382   11.1310    9.9488 H   0  0  0  0  0
   -5.0087   10.2341   10.8768 H   0  0  0  0  0
   -4.9727    8.2701   12.3932 H   0  0  0  0  0
   -2.8098    7.1954   12.9656 H   0  0  0  0  0
   -0.7032    8.0807   12.0459 H   0  0  0  0  0
   -2.4746    9.6854    5.6732 H   0  0  0  0  0
   -1.6415    9.7450    4.2774 H   0  0  0  0  0
    3.7894   13.1840    2.9688 H   0  0  0  0  0
    2.6240    7.4823   -2.1137 H   0  0  0  0  0
    4.2058    7.0183   -1.5677 H   0  0  0  0  0
    4.6743    4.6859   -1.6635 H   0  0  0  0  0
    3.9080    2.3391   -1.8078 H   0  0  0  0  0
    1.4935    1.7973   -1.6119 H   0  0  0  0  0
   -0.1615    3.6193   -1.2925 H   0  0  0  0  0
    0.5826    5.9636   -1.1762 H   0  0  0  0  0
    5.9301    4.3476    1.7888 H   0  0  0  0  0
    7.2989    5.1385    4.4196 H   0  0  0  0  0
    7.4062    3.5953    3.5961 H   0  0  0  0  0
    5.8608    4.0927    4.3206 H   0  0  0  0  0
    7.3170    6.0325    1.0260 H   0  0  0  0  0
  1  2  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  1 81  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 82  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 83  1  0  0  0
  6 76  1  0  0  0
  6  7  1  0  0  0
  6 84  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 85  1  0  0  0
 10 69  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
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 13 14  1  0  0  0
 13 87  1  0  0  0
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 14 88  1  0  0  0
 15 16  1  0  0  0
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 15 90  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
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 31 32  1  0  0  0
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 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
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 35 36  1  0  0  0
 35101  1  0  0  0
 36 37  1  0  0  0
 36102  1  0  0  0
 37 38  2  0  0  0
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 39103  1  0  0  0
 41 42  1  0  0  0
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 41105  1  0  0  0
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 45 46  2  0  0  0
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 47109  1  0  0  0
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 48110  1  0  0  0
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 51112  1  0  0  0
 51113  1  0  0  0
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 52 57  1  0  0  0
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 71131  1  0  0  0
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 77137  1  0  0  0
 77138  1  0  0  0
 77139  1  0  0  0
 78140  1  0  0  0
M  CHG  1  40  -1
M  END

>  <Chemical Name>
sst4-selective analogue 17

>  <PubChem CID>
44368108

>  <Formula>
C53H62N11O12S2-

>  <Molecular Weight>
1109.264000

>  <IUPAC Name>
(4S,7S,10S,13S,17R,20R,23S,26R,29S)-29-amino-7,23,26-tribenzyl-4-carboxy-10-[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,16,18,21,24,27-nonazacyclotriacontan-17-olate

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(NC(=O)N1)[O-])CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)CC6=CC=CC=C6)C(C)O

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](NC(=O)N1)[O-])CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)O)CC6=CC=CC=C6)[C@@H](C)O

>  <InChI Std. ID>
InChI=1S/C53H62N11O12S2/c1-29-44(66)62-43(30(2)65)50(72)60-40(24-33-18-10-5-11-19-33)48(70)61-42(51(73)74)28-78-77-27-36(54)45(67)57-38(22-31-14-6-3-7-15-31)46(68)58-39(23-32-16-8-4-9-17-32)47(69)59-41(49(71)63-53(76)64-52(75)56-29)25-34-26-55-37-21-13-12-20-35(34)37/h3-21,26,29-30,36,38-43,53,55,65H,22-25,27-28,54H2,1-2H3,(H,57,67)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,66)(H,63,71)(H,73,74)(H2,56,64,75)/q-1/t29-,30+,36+,38+,39-,40-,41+,42+,43-,53+/m0/s1

>  <InChI Key>
BNFXQXZSZFDCOU-SMWASMGWSA-N

