
 Lanreotide

146151  0  0  0  0  0  0  0  0999 V2000
    9.5853   -0.5685    2.9485 C   0  0  0  0  0
   10.6249   -0.4985    1.8250 C   0  0  0  0  0
   11.2365   -1.8921    1.6309 C   0  0  0  0  0
   10.0241    0.0678    0.5096 C   0  0  0  0  0
    9.6133    1.5435    0.7117 C   0  0  0  0  0
   10.4180    2.3721    1.1443 O   0  0  0  0  0
    8.3796    1.9793    0.3380 N   0  0  0  0  0
    7.2519    1.2603   -0.2885 C   0  0  0  0  0
    6.4638    0.4560    0.7520 C   0  0  0  0  0
    5.2952   -0.6936   -0.0551 S   0  0  0  0  0
    5.3651   -2.3703    1.1432 S   0  0  0  0  0
    6.8533   -3.2490    0.5428 C   0  0  0  0  0
    6.8580   -3.6743   -0.9446 C   0  0  0  0  0
    8.3270   -3.5296   -1.4046 C   0  0  0  0  0
    8.8857   -2.4375   -1.4866 O   0  0  0  0  0
    9.0587   -4.6828   -1.4984 N   0  0  0  0  0
   10.5269   -4.6826   -1.4753 C   0  0  0  0  0
   11.2604   -4.2612   -2.7688 C   0  0  0  0  0
   11.8218   -5.0746   -3.4921 O   0  0  0  0  0
   11.3067   -2.9005   -3.0500 N   0  0  0  0  0
   11.9164   -2.4856   -4.3246 C   0  0  0  0  0
   11.4990   -1.1081   -4.8733 C   0  0  0  0  0
   11.1828   -0.9967   -6.0654 O   0  0  0  0  0
   11.5406    0.0468   -4.1700 N   0  0  0  0  0
   11.9353    0.3554   -2.7996 C   0  0  0  0  0
   10.7238    0.2084   -1.8713 C   0  0  0  0  0
    9.5705    0.2633   -2.2871 O   0  0  0  0  0
   11.0459    0.0896   -0.5371 N   0  0  0  0  0
   12.4067    1.8234   -2.6943 C   0  0  0  0  0
   13.5228    2.1995   -3.6727 C   0  0  0  0  0
   13.7934    3.7060   -3.7372 C   0  0  0  0  0
   14.4255    4.2483   -2.4577 C   0  0  0  0  0
   14.7734    5.6534   -2.6319 N   0  0  0  0  0
   13.4389   -2.7507   -4.4775 C   0  0  0  0  0
   14.3673   -2.0943   -3.4964 C   0  0  0  0  0
   15.1091   -0.9535   -3.7373 C   0  0  0  0  0
   15.8292   -0.6534   -2.6135 N   0  0  0  0  0
   15.6091   -1.5997   -1.6427 C   0  0  0  0  0
   16.1350   -1.6992   -0.3484 C   0  0  0  0  0
   15.7964   -2.8269    0.4047 C   0  0  0  0  0
   14.9774   -3.8192   -0.1251 C   0  0  0  0  0
   14.4516   -3.6939   -1.4166 C   0  0  0  0  0
   14.7460   -2.5515   -2.1888 C   0  0  0  0  0
   11.0462   -6.0535   -0.9769 C   0  0  0  0  0
   10.5336   -7.3328   -1.6237 C   0  0  0  0  0
   10.6703   -8.5342   -0.9075 C   0  0  0  0  0
   10.2906   -9.7567   -1.4681 C   0  0  0  0  0
    9.7766   -9.7876   -2.7585 C   0  0  0  0  0
    9.6290   -8.6181   -3.4865 C   0  0  0  0  0
   10.0082   -7.3978   -2.9231 C   0  0  0  0  0
    9.4154  -10.9561   -3.3566 O   0  0  0  0  0
    6.2968   -5.0270   -1.1322 N   0  0  0  0  0
    4.9276   -5.1992   -1.2710 C   0  0  0  0  0
    4.1613   -4.2432   -1.3403 O   0  0  0  0  0
    4.4207   -6.6634   -1.3377 C   0  0  0  0  0
    3.7556   -6.9456   -2.7022 C   0  0  0  0  0
    2.4372   -6.2569   -3.0015 C   0  0  0  0  0
    2.1529   -5.8660   -4.3223 C   0  0  0  0  0
    0.9365   -5.2470   -4.6657 C   0  0  0  0  0
    0.6579   -4.8477   -5.9841 C   0  0  0  0  0
   -0.5517   -4.2274   -6.3037 C   0  0  0  0  0
   -1.4984   -3.9967   -5.3104 C   0  0  0  0  0
   -1.2386   -4.3897   -3.9969 C   0  0  0  0  0
   -0.0274   -5.0179   -3.6612 C   0  0  0  0  0
    0.2463   -5.4264   -2.3488 C   0  0  0  0  0
    1.4568   -6.0489   -2.0260 C   0  0  0  0  0
    5.5142   -7.6405   -1.1090 N   0  0  0  0  0
    6.3866    2.3773   -0.9098 C   0  0  0  0  0
    5.7484    3.1629   -0.2098 O   0  0  0  0  0
    6.5733    2.5763   -2.2656 N   0  0  0  0  0
    5.7852    3.5881   -2.9852 C   0  0  0  0  0
    6.5898    4.2679   -4.1172 C   0  0  0  0  0
    6.9888    3.3309   -5.2544 C   0  0  0  0  0
    5.8467    5.3705   -4.6633 O   0  0  0  0  0
    4.4902    2.9557   -3.5350 C   0  0  0  0  0
    4.3045    1.7442   -3.5911 O   0  0  0  0  0
    3.5590    3.8354   -4.0023 N   0  0  0  0  0
    9.1279    0.4073    3.1379 H   0  0  0  0  0
    8.7896   -1.2817    2.7106 H   0  0  0  0  0
   10.0538   -0.8948    3.8843 H   0  0  0  0  0
   11.4316    0.1646    2.1653 H   0  0  0  0  0
   12.0590   -1.8735    0.9090 H   0  0  0  0  0
   11.6460   -2.2683    2.5752 H   0  0  0  0  0
   10.4861   -2.6076    1.2811 H   0  0  0  0  0
    9.1821   -0.5383    0.1774 H   0  0  0  0  0
    8.2327    2.9691    0.5168 H   0  0  0  0  0
    7.6402    0.6011   -1.0653 H   0  0  0  0  0
    5.9037    1.1090    1.4293 H   0  0  0  0  0
    7.1597   -0.1237    1.3639 H   0  0  0  0  0
    7.7025   -2.5991    0.7810 H   0  0  0  0  0
    6.9747   -4.1356    1.1778 H   0  0  0  0  0
    6.2861   -2.9859   -1.5753 H   0  0  0  0  0
    8.5783   -5.5444   -1.7113 H   0  0  0  0  0
   10.8294   -3.9395   -0.7232 H   0  0  0  0  0
   10.5328   -2.3488   -2.6743 H   0  0  0  0  0
   11.4480   -3.1666   -5.0548 H   0  0  0  0  0
   11.0952    0.7972   -4.6853 H   0  0  0  0  0
   12.7039   -0.3388   -2.4706 H   0  0  0  0  0
   11.9800    0.3619   -0.2489 H   0  0  0  0  0
   12.7407    2.0233   -1.6690 H   0  0  0  0  0
   11.5479    2.4866   -2.8693 H   0  0  0  0  0
   13.2669    1.8677   -4.6852 H   0  0  0  0  0
   14.4452    1.6876   -3.3902 H   0  0  0  0  0
   14.4745    3.8873   -4.5788 H   0  0  0  0  0
   12.8632    4.2417   -3.9645 H   0  0  0  0  0
   15.3355    3.6839   -2.2275 H   0  0  0  0  0
   13.7458    4.1470   -1.6063 H   0  0  0  0  0
   15.3932    5.9481   -1.8785 H   0  0  0  0  0
   13.9343    6.2242   -2.5426 H   0  0  0  0  0
   13.7394   -2.4385   -5.4871 H   0  0  0  0  0
   13.6382   -3.8284   -4.4464 H   0  0  0  0  0
   15.1753   -0.3261   -4.6170 H   0  0  0  0  0
   16.4563    0.1339   -2.5158 H   0  0  0  0  0
   16.8027   -0.9442    0.0541 H   0  0  0  0  0
   16.2031   -2.9424    1.4070 H   0  0  0  0  0
   14.7590   -4.7087    0.4603 H   0  0  0  0  0
   13.8506   -4.4933   -1.8349 H   0  0  0  0  0
   10.7904   -6.1135    0.0905 H   0  0  0  0  0
   12.1415   -6.0723   -1.0343 H   0  0  0  0  0
   11.0982   -8.5286    0.0938 H   0  0  0  0  0
   10.4185  -10.6684   -0.8933 H   0  0  0  0  0
    9.2498   -8.6539   -4.5046 H   0  0  0  0  0
    9.9104   -6.5164   -3.5508 H   0  0  0  0  0
    9.6541  -11.6933   -2.7719 H   0  0  0  0  0
    6.8093   -5.8270   -0.7969 H   0  0  0  0  0
    3.7119   -6.7977   -0.5139 H   0  0  0  0  0
    3.5666   -8.0238   -2.7981 H   0  0  0  0  0
    4.4740   -6.6824   -3.4904 H   0  0  0  0  0
    2.8945   -6.0407   -5.1003 H   0  0  0  0  0
    1.3874   -5.0142   -6.7730 H   0  0  0  0  0
   -0.7507   -3.9209   -7.3271 H   0  0  0  0  0
   -2.4379   -3.5087   -5.5552 H   0  0  0  0  0
   -1.9878   -4.1989   -3.2321 H   0  0  0  0  0
   -0.4831   -5.2593   -1.5595 H   0  0  0  0  0
    1.6130   -6.3522   -0.9951 H   0  0  0  0  0
    5.9127   -7.5416   -0.1811 H   0  0  0  0  0
    6.2260   -7.5738   -1.8322 H   0  0  0  0  0
    6.8518    1.7594   -2.8015 H   0  0  0  0  0
    5.4692    4.3614   -2.2739 H   0  0  0  0  0
    7.5015    4.6940   -3.6830 H   0  0  0  0  0
    6.1113    2.9225   -5.7658 H   0  0  0  0  0
    7.5579    3.8792   -6.0138 H   0  0  0  0  0
    7.6083    2.5038   -4.8968 H   0  0  0  0  0
    6.4006    5.7782   -5.3556 H   0  0  0  0  0
    3.8535    4.7749   -4.2557 H   0  0  0  0  0
    2.7456    3.4488   -4.4619 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
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 33109  1  0  0  0
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 77146  1  0  0  0
M  END

>  <Chemical Name>
Lanreotide

>  <PubChem CID>
71349

>  <Formula>
C54H69N11O10S2

>  <Molecular Weight>
1096.333000

>  <IUPAC Name>
10-(4-aminobutyl)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(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>
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

>  <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)

>  <InChI Key>
PUDHBTGHUJUUFI-UHFFFAOYSA-N

