
 Octreotide

137141  0  0  0  0  0  0  0  0999 V2000
    3.6644   -8.9750   -2.5295 C   0  0  0  0  0
    2.9869   -9.2637   -1.1907 C   0  0  0  0  0
    1.7718   -8.3523   -0.8750 C   0  0  0  0  0
    2.2468   -6.8849   -0.7206 C   0  0  0  0  0
    3.4170   -6.6022   -0.4549 O   0  0  0  0  0
    1.2748   -5.9122   -0.7386 N   0  0  0  0  0
    1.6011   -4.5248   -0.4198 C   0  0  0  0  0
    1.7131   -4.1840    1.0884 C   0  0  0  0  0
    0.8940   -5.2999    2.3031 S   0  0  0  0  0
   -1.0730   -5.2730    1.7531 S   0  0  0  0  0
   -1.9619   -4.5143    3.1736 C   0  0  0  0  0
   -3.4410   -4.2874    2.8075 C   0  0  0  0  0
   -4.3560   -5.5491    2.7407 C   0  0  0  0  0
   -5.5795   -5.4899    2.8747 O   0  0  0  0  0
   -3.7174   -6.7206    2.4100 N   0  0  0  0  0
   -4.4397   -7.9214    1.9886 C   0  0  0  0  0
   -4.6206   -7.7800    0.4532 C   0  0  0  0  0
   -4.0572   -6.9042   -0.2080 O   0  0  0  0  0
   -5.3692   -8.7510   -0.1584 N   0  0  0  0  0
   -5.4834   -8.8907   -1.6180 C   0  0  0  0  0
   -4.1836   -9.5334   -2.1960 C   0  0  0  0  0
   -4.1865  -10.4756   -2.9855 O   0  0  0  0  0
   -3.0225   -8.8833   -1.8431 N   0  0  0  0  0
   -1.6924   -9.1694   -2.3690 C   0  0  0  0  0
   -0.6453   -8.4773   -1.4488 C   0  0  0  0  0
   -0.9622   -7.8785   -0.4207 O   0  0  0  0  0
    0.6735   -8.6106   -1.8275 N   0  0  0  0  0
   -1.5493   -8.7892   -3.8524 C   0  0  0  0  0
   -1.5985   -7.2897   -4.1818 C   0  0  0  0  0
   -2.9547   -6.6298   -3.9148 C   0  0  0  0  0
   -3.0463   -5.1903   -4.4161 C   0  0  0  0  0
   -2.0329   -4.3355   -3.8135 N   0  0  0  0  0
   -6.7030   -9.7446   -2.0121 C   0  0  0  0  0
   -8.0192   -9.1870   -1.5439 C   0  0  0  0  0
   -8.5819   -9.3643   -0.2927 C   0  0  0  0  0
   -9.7805   -8.7053   -0.2587 N   0  0  0  0  0
  -10.0410   -8.1286   -1.4791 C   0  0  0  0  0
  -11.1529   -7.3919   -1.9047 C   0  0  0  0  0
  -11.1584   -6.9300   -3.2230 C   0  0  0  0  0
  -10.0896   -7.1909   -4.0761 C   0  0  0  0  0
   -8.9817   -7.9244   -3.6315 C   0  0  0  0  0
   -8.9525   -8.4089   -2.3067 C   0  0  0  0  0
   -3.5905   -9.1456    2.3780 C   0  0  0  0  0
   -4.2003  -10.4897    2.0691 C   0  0  0  0  0
   -3.7859  -11.2006    0.9330 C   0  0  0  0  0
   -4.4165  -12.3889    0.5697 C   0  0  0  0  0
   -5.4375  -12.9028    1.3647 C   0  0  0  0  0
   -5.8264  -12.2285    2.5221 C   0  0  0  0  0
   -5.2166  -11.0218    2.8705 C   0  0  0  0  0
   -4.0788   -3.2854    3.6649 N   0  0  0  0  0
   -4.3172   -3.4761    4.9995 C   0  0  0  0  0
   -3.9259   -4.4910    5.5827 O   0  0  0  0  0
   -5.0750   -2.3544    5.7780 C   0  0  0  0  0
   -5.9412   -1.3747    4.9565 C   0  0  0  0  0
   -5.1641   -0.4197    4.0717 C   0  0  0  0  0
   -5.4600   -0.3364    2.7011 C   0  0  0  0  0
   -4.6731    0.4429    1.8526 C   0  0  0  0  0
   -3.6065    1.1754    2.3685 C   0  0  0  0  0
   -3.3397    1.1461    3.7355 C   0  0  0  0  0
   -4.1187    0.3593    4.5855 C   0  0  0  0  0
   -5.9542   -3.0216    6.7793 N   0  0  0  0  0
    0.6353   -3.5474   -1.1178 C   0  0  0  0  0
   -0.5873   -3.6693   -1.0852 O   0  0  0  0  0
    1.2659   -2.4901   -1.7643 N   0  0  0  0  0
    0.5046   -1.5621   -2.6081 C   0  0  0  0  0
   -0.4471   -0.6666   -1.7939 C   0  0  0  0  0
   -1.1673    0.2287   -2.6381 O   0  0  0  0  0
    1.4591   -0.7397   -3.5174 C   0  0  0  0  0
    2.3005    0.3032   -2.7901 C   0  0  0  0  0
    2.3609   -1.6532   -4.1644 O   0  0  0  0  0
    2.5353  -10.6294   -1.2257 O   0  0  0  0  0
    2.9918   -9.1732   -3.3699 H   0  0  0  0  0
    4.5241   -9.6427   -2.6617 H   0  0  0  0  0
    4.0241   -7.9459   -2.6021 H   0  0  0  0  0
    3.7253   -9.1816   -0.3840 H   0  0  0  0  0
    1.3925   -8.6478    0.1128 H   0  0  0  0  0
    0.3007   -6.2051   -0.6466 H   0  0  0  0  0
    2.5930   -4.3326   -0.8538 H   0  0  0  0  0
    2.7755   -4.2296    1.3589 H   0  0  0  0  0
    1.3980   -3.1544    1.2938 H   0  0  0  0  0
   -1.4820   -3.5577    3.4066 H   0  0  0  0  0
   -1.8677   -5.1772    4.0394 H   0  0  0  0  0
   -3.4904   -3.8429    1.8035 H   0  0  0  0  0
   -2.8162   -6.6080    1.9501 H   0  0  0  0  0
   -5.4314   -7.9439    2.4541 H   0  0  0  0  0
   -5.7721   -9.4914    0.4028 H   0  0  0  0  0
   -5.5706   -7.8872   -2.0535 H   0  0  0  0  0
   -3.1012   -8.0396   -1.2717 H   0  0  0  0  0
   -1.5430  -10.2524   -2.2690 H   0  0  0  0  0
    0.8668   -9.3552   -2.4858 H   0  0  0  0  0
   -2.3180   -9.3040   -4.4418 H   0  0  0  0  0
   -0.5894   -9.1743   -4.2193 H   0  0  0  0  0
   -0.8087   -6.7678   -3.6309 H   0  0  0  0  0
   -1.3601   -7.1772   -5.2470 H   0  0  0  0  0
   -3.7480   -7.2179   -4.3929 H   0  0  0  0  0
   -3.1634   -6.6149   -2.8430 H   0  0  0  0  0
   -4.0397   -4.7965   -4.1735 H   0  0  0  0  0
   -2.9384   -5.1628   -5.5050 H   0  0  0  0  0
   -2.2803   -3.3621   -3.9641 H   0  0  0  0  0
   -2.0153   -4.4595   -2.7945 H   0  0  0  0  0
   -6.5926  -10.7589   -1.6044 H   0  0  0  0  0
   -6.7331   -9.8621   -3.1028 H   0  0  0  0  0
   -8.2300   -9.8996    0.5787 H   0  0  0  0  0
  -10.3993   -8.6597    0.5388 H   0  0  0  0  0
  -11.9875   -7.1890   -1.2414 H   0  0  0  0  0
  -12.0111   -6.3612   -3.5864 H   0  0  0  0  0
  -10.1157   -6.8258   -5.1000 H   0  0  0  0  0
   -8.1589   -8.1244   -4.3110 H   0  0  0  0  0
   -3.3824   -9.1079    3.4570 H   0  0  0  0  0
   -2.6047   -9.0799    1.8970 H   0  0  0  0  0
   -2.9897  -10.8120    0.3007 H   0  0  0  0  0
   -4.1127  -12.9084   -0.3365 H   0  0  0  0  0
   -5.9238  -13.8344    1.0860 H   0  0  0  0  0
   -6.6076  -12.6449    3.1530 H   0  0  0  0  0
   -5.5378  -10.5041    3.7724 H   0  0  0  0  0
   -4.3548   -2.4309    3.2130 H   0  0  0  0  0
   -4.3105   -1.8076    6.3401 H   0  0  0  0  0
   -6.6531   -1.9465    4.3462 H   0  0  0  0  0
   -6.5453   -0.7550    5.6338 H   0  0  0  0  0
   -6.2825   -0.9107    2.2772 H   0  0  0  0  0
   -4.8880    0.4733    0.7874 H   0  0  0  0  0
   -2.9892    1.7768    1.7064 H   0  0  0  0  0
   -2.5192    1.7326    4.1414 H   0  0  0  0  0
   -3.8911    0.3537    5.6491 H   0  0  0  0  0
   -6.6321   -3.5959    6.2725 H   0  0  0  0  0
   -5.3714   -3.7143    7.2627 H   0  0  0  0  0
    2.1896   -2.6911   -2.1342 H   0  0  0  0  0
   -0.0975   -2.1887   -3.2785 H   0  0  0  0  0
    0.1093   -0.0700   -1.0635 H   0  0  0  0  0
   -1.1760   -1.2526   -1.2266 H   0  0  0  0  0
   -1.8797   -0.2890   -3.0539 H   0  0  0  0  0
    0.8729   -0.2469   -4.3025 H   0  0  0  0  0
    2.9991    0.7789   -3.4882 H   0  0  0  0  0
    1.6836    1.0882   -2.3452 H   0  0  0  0  0
    2.9106   -0.1567   -2.0062 H   0  0  0  0  0
    2.7940   -1.1611   -4.8881 H   0  0  0  0  0
    3.3311  -11.1915   -1.2195 H   0  0  0  0  0
  1  2  1  0  0  0
  1 72  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  2 71  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 27  1  0  0  0
  3 76  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
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  7 62  1  0  0  0
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  7 78  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
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 70136  1  0  0  0
 71137  1  0  0  0
M  END

>  <Chemical Name>
Octreotide

>  <PubChem CID>
383414

>  <Formula>
C49H66N10O10S2

>  <Molecular Weight>
1019.247000

>  <IUPAC Name>
10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
1.000

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

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

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

>  <InChI Std. ID>
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)

>  <InChI Key>
DEQANNDTNATYII-UHFFFAOYSA-N

