
 Lanreotide

146151  0  0  0  0  0  0  0  0999 V2000
   10.5852   -0.5742    1.4719 C   0  0  0  0  0
    9.6060    0.6079    1.4096 C   0  0  0  0  0
   10.3184    1.8792    1.8738 C   0  0  0  0  0
    8.9681    0.6895    0.0084 C   0  0  0  0  0
    7.9324    1.8147   -0.1829 C   0  0  0  0  0
    8.1768    3.0029    0.0239 O   0  0  0  0  0
    6.7684    1.4119   -0.7890 N   0  0  0  0  0
    5.7593    2.3346   -1.3288 C   0  0  0  0  0
    4.9851    1.7000   -2.4937 C   0  0  0  0  0
    4.4276   -0.0228   -2.1612 S   0  0  0  0  0
    4.8615   -0.9897   -3.9292 S   0  0  0  0  0
    6.4557   -1.8414   -3.5928 C   0  0  0  0  0
    6.3112   -3.3677   -3.7075 C   0  0  0  0  0
    7.6912   -4.0511   -3.5930 C   0  0  0  0  0
    8.0206   -4.6823   -2.5885 O   0  0  0  0  0
    8.5312   -3.9075   -4.6762 N   0  0  0  0  0
    9.8155   -4.6251   -4.7563 C   0  0  0  0  0
   10.8150   -3.6744   -5.4432 C   0  0  0  0  0
   10.6650   -3.2793   -6.5962 O   0  0  0  0  0
   11.8090   -3.2129   -4.6090 N   0  0  0  0  0
   12.8594   -2.2669   -5.0323 C   0  0  0  0  0
   12.5087   -0.8012   -4.6876 C   0  0  0  0  0
   13.2474    0.1456   -4.9451 O   0  0  0  0  0
   11.3295   -0.6535   -4.0010 N   0  0  0  0  0
   10.9734    0.5425   -3.2605 C   0  0  0  0  0
   10.0252    0.0779   -2.1403 C   0  0  0  0  0
    9.3622   -0.9568   -2.2398 O   0  0  0  0  0
    9.9490    0.9113   -1.0510 N   0  0  0  0  0
   10.3276    1.6209   -4.1362 C   0  0  0  0  0
    9.0534    1.1488   -4.8491 C   0  0  0  0  0
    8.4288    2.2707   -5.6793 C   0  0  0  0  0
    7.1518    1.7938   -6.3689 C   0  0  0  0  0
    6.5224    2.8981   -7.0793 N   0  0  0  0  0
   14.2208   -2.6331   -4.3999 C   0  0  0  0  0
   14.3100   -2.3860   -2.9137 C   0  0  0  0  0
   14.9377   -1.3066   -2.3195 C   0  0  0  0  0
   14.7562   -1.3850   -0.9668 N   0  0  0  0  0
   13.9964   -2.4871   -0.6556 C   0  0  0  0  0
   13.5157   -2.9288    0.5830 C   0  0  0  0  0
   12.7596   -4.1037    0.6040 C   0  0  0  0  0
   12.5359   -4.8316   -0.5606 C   0  0  0  0  0
   13.0516   -4.3899   -1.7835 C   0  0  0  0  0
   13.7588   -3.1717   -1.8480 C   0  0  0  0  0
    9.6558   -5.9378   -5.5494 C   0  0  0  0  0
   10.8497   -6.8725   -5.5832 C   0  0  0  0  0
   11.1402   -7.5702   -6.7678 C   0  0  0  0  0
   12.1924   -8.4882   -6.8212 C   0  0  0  0  0
   12.9643   -8.7170   -5.6914 C   0  0  0  0  0
   12.6883   -8.0540   -4.5016 C   0  0  0  0  0
   11.6216   -7.1483   -4.4451 C   0  0  0  0  0
   13.9831   -9.6173   -5.7881 O   0  0  0  0  0
    5.4820   -3.9064   -2.6229 N   0  0  0  0  0
    4.2303   -4.4571   -2.8274 C   0  0  0  0  0
    3.7040   -4.4877   -3.9332 O   0  0  0  0  0
    3.5701   -4.9914   -1.5278 C   0  0  0  0  0
    2.2895   -5.8072   -1.7957 C   0  0  0  0  0
    1.0357   -5.0702   -2.2246 C   0  0  0  0  0
    0.6381   -3.8463   -1.6660 C   0  0  0  0  0
   -0.5700   -3.2237   -2.0448 C   0  0  0  0  0
   -0.9670   -1.9881   -1.5041 C   0  0  0  0  0
   -2.1641   -1.3837   -1.8967 C   0  0  0  0  0
   -2.9849   -2.0067   -2.8315 C   0  0  0  0  0
   -2.6114   -3.2366   -3.3734 C   0  0  0  0  0
   -1.4088   -3.8539   -2.9904 C   0  0  0  0  0
   -1.0241   -5.0881   -3.5276 C   0  0  0  0  0
    0.1787   -5.6874   -3.1469 C   0  0  0  0  0
    4.5322   -5.8686   -0.8047 N   0  0  0  0  0
    4.8452    2.9123   -0.2212 C   0  0  0  0  0
    3.6232    2.8269   -0.2233 O   0  0  0  0  0
    5.5475    3.6043    0.7441 N   0  0  0  0  0
    4.9249    4.4388    1.7695 C   0  0  0  0  0
    5.1799    3.8666    3.1817 C   0  0  0  0  0
    6.6512    3.5877    3.4863 C   0  0  0  0  0
    4.6715    4.6911    4.2375 O   0  0  0  0  0
    5.3921    5.8942    1.5174 C   0  0  0  0  0
    5.4024    6.4059    0.3980 O   0  0  0  0  0
    5.7632    6.6576    2.5862 N   0  0  0  0  0
   10.1019   -1.5034    1.1515 H   0  0  0  0  0
   10.9509   -0.7247    2.4930 H   0  0  0  0  0
   11.4560   -0.4061    0.8287 H   0  0  0  0  0
    8.8003    0.4077    2.1285 H   0  0  0  0  0
    9.6115    2.7000    2.0216 H   0  0  0  0  0
   10.8110    1.7110    2.8384 H   0  0  0  0  0
   11.0831    2.2018    1.1612 H   0  0  0  0  0
    8.4601   -0.2665   -0.1699 H   0  0  0  0  0
    6.5569    0.4220   -0.8640 H   0  0  0  0  0
    6.2965    3.2026   -1.7375 H   0  0  0  0  0
    5.6518    1.6793   -3.3620 H   0  0  0  0  0
    4.1108    2.3008   -2.7646 H   0  0  0  0  0
    7.1831   -1.4716   -4.3223 H   0  0  0  0  0
    6.8232   -1.5683   -2.5978 H   0  0  0  0  0
    5.8813   -3.6478   -4.6774 H   0  0  0  0  0
    8.2032   -3.4675   -5.5309 H   0  0  0  0  0
   10.1512   -4.8364   -3.7363 H   0  0  0  0  0
   11.6960   -3.3398   -3.6111 H   0  0  0  0  0
   12.9427   -2.3259   -6.1237 H   0  0  0  0  0
   10.7520   -1.4725   -3.8478 H   0  0  0  0  0
   11.8861    0.9400   -2.7997 H   0  0  0  0  0
   10.3789    1.8297   -1.0979 H   0  0  0  0  0
   11.0518    1.9561   -4.8890 H   0  0  0  0  0
   10.0872    2.4934   -3.5160 H   0  0  0  0  0
    8.3193    0.8060   -4.1113 H   0  0  0  0  0
    9.2818    0.2975   -5.5013 H   0  0  0  0  0
    8.2027    3.1220   -5.0246 H   0  0  0  0  0
    9.1498    2.6203   -6.4287 H   0  0  0  0  0
    6.4474    1.4046   -5.6280 H   0  0  0  0  0
    7.3769    0.9830   -7.0703 H   0  0  0  0  0
    5.6766    2.5641   -7.5412 H   0  0  0  0  0
    7.1392    3.2245   -7.8226 H   0  0  0  0  0
   15.0084   -2.0478   -4.8943 H   0  0  0  0  0
   14.4497   -3.6880   -4.5979 H   0  0  0  0  0
   15.4851   -0.4785   -2.7534 H   0  0  0  0  0
   15.1131   -0.7233   -0.2913 H   0  0  0  0  0
   13.7091   -2.3769    1.4973 H   0  0  0  0  0
   12.3527   -4.4614    1.5474 H   0  0  0  0  0
   11.9576   -5.7515   -0.5191 H   0  0  0  0  0
   12.8976   -4.9812   -2.6792 H   0  0  0  0  0
    9.3711   -5.6877   -6.5806 H   0  0  0  0  0
    8.8145   -6.5099   -5.1360 H   0  0  0  0  0
   10.5397   -7.4157   -7.6627 H   0  0  0  0  0
   12.4020   -9.0280   -7.7405 H   0  0  0  0  0
   13.2756   -8.2416   -3.6077 H   0  0  0  0  0
   11.3919   -6.6854   -3.4897 H   0  0  0  0  0
   14.4422   -9.6642   -4.9338 H   0  0  0  0  0
    5.9753   -4.1378   -1.7709 H   0  0  0  0  0
    3.3564   -4.1321   -0.8839 H   0  0  0  0  0
    2.0136   -6.3508   -0.8807 H   0  0  0  0  0
    2.5232   -6.5739   -2.5478 H   0  0  0  0  0
    1.2595   -3.3621   -0.9173 H   0  0  0  0  0
   -0.3384   -1.4812   -0.7756 H   0  0  0  0  0
   -2.4511   -0.4240   -1.4744 H   0  0  0  0  0
   -3.9139   -1.5360   -3.1420 H   0  0  0  0  0
   -3.2639   -3.7105   -4.1028 H   0  0  0  0  0
   -1.6586   -5.5974   -4.2488 H   0  0  0  0  0
    0.4410   -6.6510   -3.5792 H   0  0  0  0  0
    4.9534   -6.5180   -1.4711 H   0  0  0  0  0
    5.2855   -5.3246   -0.3960 H   0  0  0  0  0
    6.5399    3.7634    0.5558 H   0  0  0  0  0
    3.8378    4.4658    1.6119 H   0  0  0  0  0
    4.6444    2.9117    3.2603 H   0  0  0  0  0
    7.3105    4.3346    3.0334 H   0  0  0  0  0
    6.8398    3.6032    4.5653 H   0  0  0  0  0
    6.9483    2.6092    3.0964 H   0  0  0  0  0
    4.1953    5.4530    3.8584 H   0  0  0  0  0
    6.1399    6.2390    3.4302 H   0  0  0  0  0
    6.1237    7.5750    2.3493 H   0  0  0  0  0
  1  2  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 81  1  0  0  0
  3 82  1  0  0  0
  3 83  1  0  0  0
  3 84  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 85  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 86  1  0  0  0
  8 68  1  0  0  0
  8  9  1  0  0  0
  8 87  1  0  0  0
  9 10  1  0  0  0
  9 88  1  0  0  0
  9 89  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 90  1  0  0  0
 12 91  1  0  0  0
 13 52  1  0  0  0
 13 14  1  0  0  0
 13 92  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 93  1  0  0  0
 17 44  1  0  0  0
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 18 20  1  0  0  0
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 20 21  1  0  0  0
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 22 24  1  0  0  0
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 24 25  1  0  0  0
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 31 32  1  0  0  0
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 32 33  1  0  0  0
 32106  1  0  0  0
 32107  1  0  0  0
 33108  1  0  0  0
 33109  1  0  0  0
 34 35  1  0  0  0
 34110  1  0  0  0
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 35 43  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36112  1  0  0  0
 37 38  1  0  0  0
 37113  1  0  0  0
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 40115  1  0  0  0
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 42117  1  0  0  0
 44 45  1  0  0  0
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 71139  1  0  0  0
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 72 73  1  0  0  0
 72140  1  0  0  0
 73141  1  0  0  0
 73142  1  0  0  0
 73143  1  0  0  0
 74144  1  0  0  0
 75 77  1  0  0  0
 75 76  2  0  0  0
 77145  1  0  0  0
 77146  1  0  0  0
M  END

>  <Chemical Name>
Lanreotide

>  <PubChem CID>
6918011

>  <Formula>
C54H69N11O10S2

>  <Molecular Weight>
1096.333000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)N)C(=O)NC(C(C)O)C(=O)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)N)O

>  <InChI Std. ID>
InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)/t30-,38-,40+,41+,42-,43+,44+,45+,46+/m1/s1

>  <InChI Key>
PUDHBTGHUJUUFI-SCTWWAJVSA-N

