
 Vapreotide

150156  0  0  0  0  0  0  0  0999 V2000
    7.0357   -3.6582    0.5734 C   0  0  0  0  0
    7.7905   -2.3794    0.9526 C   0  0  0  0  0
    8.4967   -2.5894    2.2958 C   0  0  0  0  0
    8.7294   -1.9331   -0.1871 C   0  0  0  0  0
    9.5037   -0.6482    0.1630 C   0  0  0  0  0
   10.5892   -0.7056    0.7538 O   0  0  0  0  0
    9.0421    0.5872   -0.1513 N   0  0  0  0  0
    7.7646    1.0426   -0.7083 C   0  0  0  0  0
    7.4355    0.5918   -2.1341 C   0  0  0  0  0
    5.7208   -0.0342   -2.3249 S   0  0  0  0  0
    5.9932   -1.9580   -2.9884 S   0  0  0  0  0
    6.6690   -1.7129   -4.6753 C   0  0  0  0  0
    7.2366   -3.0398   -5.2177 C   0  0  0  0  0
    8.3117   -2.8586   -6.3182 C   0  0  0  0  0
    8.3637   -3.5758   -7.3160 O   0  0  0  0  0
    9.2628   -1.8803   -6.1111 N   0  0  0  0  0
   10.2580   -1.5889   -7.1665 C   0  0  0  0  0
   11.4158   -2.6170   -7.1347 C   0  0  0  0  0
   12.1161   -2.8728   -8.1085 O   0  0  0  0  0
   11.6893   -3.1174   -5.8839 N   0  0  0  0  0
   12.7074   -4.1560   -5.6174 C   0  0  0  0  0
   12.9250   -4.1443   -4.0880 C   0  0  0  0  0
   13.9862   -4.4188   -3.5430 O   0  0  0  0  0
   11.7731   -3.8393   -3.3890 N   0  0  0  0  0
   11.6617   -3.6332   -1.9458 C   0  0  0  0  0
   10.2540   -2.9930   -1.7968 C   0  0  0  0  0
    9.6364   -2.5483   -2.7721 O   0  0  0  0  0
    9.7618   -2.9215   -0.5109 N   0  0  0  0  0
   12.7253   -2.6770   -1.3714 C   0  0  0  0  0
   13.2271   -3.1299    0.0054 C   0  0  0  0  0
   14.3435   -2.2170    0.5195 C   0  0  0  0  0
   14.7951   -2.6341    1.9183 C   0  0  0  0  0
   15.8787   -1.7756    2.3799 N   0  0  0  0  0
   12.2177   -5.5326   -6.0921 C   0  0  0  0  0
   13.2718   -6.5951   -6.0461 C   0  0  0  0  0
   14.1717   -6.8884   -7.0523 C   0  0  0  0  0
   14.9708   -7.9155   -6.6302 N   0  0  0  0  0
   14.6119   -8.3085   -5.3626 C   0  0  0  0  0
   15.1534   -9.3046   -4.5408 C   0  0  0  0  0
   14.5840   -9.4837   -3.2769 C   0  0  0  0  0
   13.5118   -8.7014   -2.8572 C   0  0  0  0  0
   12.9800   -7.7134   -3.6936 C   0  0  0  0  0
   13.5411   -7.5043   -4.9710 C   0  0  0  0  0
   10.7955   -0.1599   -7.0091 C   0  0  0  0  0
   11.1150    0.4781   -8.3409 C   0  0  0  0  0
   10.1038    1.1129   -9.0787 C   0  0  0  0  0
   10.3843    1.6697  -10.3265 C   0  0  0  0  0
   11.6718    1.5893  -10.8413 C   0  0  0  0  0
   12.6866    0.9599  -10.1282 C   0  0  0  0  0
   12.4067    0.4026   -8.8786 C   0  0  0  0  0
   11.9010    2.1389  -12.0679 O   0  0  0  0  0
    6.1613   -4.0063   -5.5356 N   0  0  0  0  0
    5.0742   -3.8101   -6.3513 C   0  0  0  0  0
    3.9656   -4.0340   -5.8515 O   0  0  0  0  0
    5.1982   -3.3919   -7.8351 C   0  0  0  0  0
    5.5477   -1.9063   -8.0098 C   0  0  0  0  0
    5.6097   -1.4296   -9.4418 C   0  0  0  0  0
    4.4466   -1.0366  -10.1144 C   0  0  0  0  0
    4.5144   -0.5887  -11.4345 C   0  0  0  0  0
    5.7420   -0.5337  -12.0938 C   0  0  0  0  0
    6.9040   -0.9306  -11.4360 C   0  0  0  0  0
    6.8387   -1.3785  -10.1170 C   0  0  0  0  0
    6.0752   -4.3458   -8.5409 N   0  0  0  0  0
    7.7794    2.5840   -0.6430 C   0  0  0  0  0
    6.9239    3.1758    0.0240 O   0  0  0  0  0
    8.6762    3.3752   -1.2966 N   0  0  0  0  0
    9.8296    3.1824   -2.2134 C   0  0  0  0  0
   11.0190    2.3843   -1.6655 C   0  0  0  0  0
   12.3047    2.7680   -2.3439 C   0  0  0  0  0
   12.8663    2.1420   -3.4395 C   0  0  0  0  0
   14.0103    2.8108   -3.7809 N   0  0  0  0  0
   14.2101    3.8727   -2.9306 C   0  0  0  0  0
   15.2329    4.8286   -2.9108 C   0  0  0  0  0
   15.1881    5.8053   -1.9123 C   0  0  0  0  0
   14.1611    5.8218   -0.9723 C   0  0  0  0  0
   13.1437    4.8604   -1.0085 C   0  0  0  0  0
   13.1642    3.8644   -2.0073 C   0  0  0  0  0
    9.3882    2.7046   -3.6111 C   0  0  0  0  0
    9.6244    1.5924   -4.0772 O   0  0  0  0  0
    8.6131    3.5917   -4.3077 N   0  0  0  0  0
    6.5030   -3.5363   -0.3733 H   0  0  0  0  0
    6.2936   -3.9102    1.3385 H   0  0  0  0  0
    7.7141   -4.5124    0.4732 H   0  0  0  0  0
    7.0454   -1.5874    1.1011 H   0  0  0  0  0
    9.2767   -3.3547    2.2300 H   0  0  0  0  0
    7.7795   -2.9115    3.0589 H   0  0  0  0  0
    8.9527   -1.6624    2.6557 H   0  0  0  0  0
    8.1394   -1.7595   -1.0809 H   0  0  0  0  0
    9.6092    1.2939    0.3054 H   0  0  0  0  0
    7.0080    0.6866    0.0007 H   0  0  0  0  0
    8.1651   -0.1263   -2.5149 H   0  0  0  0  0
    7.4299    1.4391   -2.8167 H   0  0  0  0  0
    7.4413   -0.9436   -4.6220 H   0  0  0  0  0
    5.8633   -1.3291   -5.3051 H   0  0  0  0  0
    7.8013   -3.5368   -4.4158 H   0  0  0  0  0
    9.3992   -1.4897   -5.1825 H   0  0  0  0  0
    9.7492   -1.7176   -8.1294 H   0  0  0  0  0
   11.2969   -2.6225   -5.0940 H   0  0  0  0  0
   13.6360   -3.8514   -6.1128 H   0  0  0  0  0
   10.8962   -4.0179   -3.8687 H   0  0  0  0  0
   11.6731   -4.6216   -1.4753 H   0  0  0  0  0
   10.4209   -3.0921    0.2392 H   0  0  0  0  0
   12.3255   -1.6584   -1.2932 H   0  0  0  0  0
   13.5924   -2.5959   -2.0331 H   0  0  0  0  0
   13.6018   -4.1595   -0.0605 H   0  0  0  0  0
   12.4050   -3.1333    0.7283 H   0  0  0  0  0
   13.9887   -1.1792    0.5377 H   0  0  0  0  0
   15.1930   -2.2571   -0.1730 H   0  0  0  0  0
   15.1412   -3.6736    1.9100 H   0  0  0  0  0
   13.9565   -2.5678    2.6207 H   0  0  0  0  0
   15.5637   -0.8065    2.4022 H   0  0  0  0  0
   16.1228   -2.0218    3.3378 H   0  0  0  0  0
   11.8515   -5.4595   -7.1247 H   0  0  0  0  0
   11.3516   -5.8537   -5.4982 H   0  0  0  0  0
   14.3094   -6.4499   -8.0323 H   0  0  0  0  0
   15.7205   -8.3287   -7.1664 H   0  0  0  0  0
   15.9903   -9.9145   -4.8646 H   0  0  0  0  0
   14.9878  -10.2432   -2.6119 H   0  0  0  0  0
   13.0871   -8.8533   -1.8686 H   0  0  0  0  0
   12.1502   -7.1056   -3.3494 H   0  0  0  0  0
   11.6816   -0.1349   -6.3617 H   0  0  0  0  0
   10.0501    0.4743   -6.5117 H   0  0  0  0  0
    9.0880    1.1687   -8.6943 H   0  0  0  0  0
    9.5991    2.1548  -10.8993 H   0  0  0  0  0
   13.6926    0.8827  -10.5283 H   0  0  0  0  0
   13.2004   -0.1103   -8.3384 H   0  0  0  0  0
   12.8198    1.9512  -12.3211 H   0  0  0  0  0
    5.8026   -4.4317   -4.6876 H   0  0  0  0  0
    4.1994   -3.5469   -8.2651 H   0  0  0  0  0
    6.4971   -1.6523   -7.5381 H   0  0  0  0  0
    4.8037   -1.2999   -7.4756 H   0  0  0  0  0
    3.4811   -1.0760   -9.6159 H   0  0  0  0  0
    3.6076   -0.2845  -11.9512 H   0  0  0  0  0
    5.7920   -0.1875  -13.1229 H   0  0  0  0  0
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    7.0253   -4.2726   -8.1518 H   0  0  0  0  0
    8.4718    4.3477   -1.0894 H   0  0  0  0  0
   10.1815    4.2135   -2.3696 H   0  0  0  0  0
   10.8671    1.3075   -1.7956 H   0  0  0  0  0
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   16.0372    4.8153   -3.6393 H   0  0  0  0  0
   15.9704    6.5592   -1.8676 H   0  0  0  0  0
   14.1506    6.5871   -0.1998 H   0  0  0  0  0
   12.3535    4.8847   -0.2644 H   0  0  0  0  0
    8.4490    4.5402   -3.9980 H   0  0  0  0  0
    8.3254    3.3438   -5.2471 H   0  0  0  0  0
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M  END

>  <Chemical Name>
Vapreotide

>  <PubChem CID>
71306

>  <Formula>
C57H70N12O9S2

>  <Molecular Weight>
1131.382000

>  <IUPAC Name>
10-(4-aminobutyl)-N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[(2-amino-3-phenylpropanoyl)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>
3.6

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
13

>  <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=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)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=CC=CC=C5)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)N

>  <InChI Std. ID>
InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)26-35-28-61-41-16-8-6-14-38(35)41)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-37(70)22-20-34)53(74)66-46(27-36-29-62-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,28-29,32,40,43-49,61-62,70H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)

>  <InChI Key>
SWXOGPJRIDTIRL-UHFFFAOYSA-N

