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0 -6.7193 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1483 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4338 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7193 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4338 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 5.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 6.1874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 1.6263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 0.4161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2832 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7121 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 -1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7284 -2.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9051 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 -1.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 -0.8246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1406 -3.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -4.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 -4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -5.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -4.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -6.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -5.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -2.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8622 -3.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -2.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 -2.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -2.0033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8622 -2.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -3.7123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4331 -3.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 -4.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 -3.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -0.7658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 4 2 1 6 0 0 0 6 3 1 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 7 5 1 1 0 0 0 8 11 2 0 0 0 0 10 9 1 1 0 0 0 11 2 1 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 1 0 0 0 16 9 1 0 0 0 0 16 14 1 0 0 0 0 17 14 1 0 0 0 0 17 15 1 6 0 0 0 19 23 2 0 0 0 0 21 20 1 6 0 0 0 23 18 1 0 0 0 0 23 21 1 0 0 0 0 24 21 1 0 0 0 0 24 22 1 0 0 0 0 27 20 1 0 0 0 0 25 27 2 0 0 0 0 26 29 1 1 0 0 0 27 26 1 0 0 0 0 28 26 1 0 0 0 0 30 34 2 0 0 0 0 32 31 1 1 0 0 0 34 29 1 0 0 0 0 34 32 1 0 0 0 0 35 32 1 0 0 0 0 35 33 1 0 0 0 0 36 33 2 0 0 0 0 33 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 36 40 1 0 0 0 0 41 44 2 0 0 0 0 43 42 1 1 0 0 0 44 31 1 0 0 0 0 44 43 1 0 0 0 0 45 46 1 0 0 0 0 45 42 1 0 0 0 0 46 47 1 6 0 0 0 46 48 1 0 0 0 0 49 45 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 1 0 0 0 51 47 1 0 0 0 0 52 54 1 0 0 0 0 55 51 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 6 0 0 0 53 56 1 0 0 0 0 59 61 2 0 0 0 0 60 62 1 0 0 0 0 61 58 1 0 0 0 0 61 60 1 0 0 0 0 63 66 2 0 0 0 0 65 64 1 6 0 0 0 66 62 1 0 0 0 0 66 65 1 0 0 0 0 67 65 1 0 0 0 0 54 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 72 71 1 0 0 0 0 73 71 2 0 0 0 0 48 71 1 0 0 0 0 43 74 1 0 0 0 0 76 75 2 0 0 0 0 77 75 1 0 0 0 0 78 76 1 0 0 0 0 79 77 2 0 0 0 0 80 78 2 0 0 0 0 80 79 1 0 0 0 0 74 75 1 0 0 0 0 82 81 1 0 0 0 0 83 81 2 0 0 0 0 85 83 1 0 0 0 0 85 84 1 0 0 0 0 28 81 1 0 0 0 0 84 86 1 0 0 0 0 87 86 2 0 0 0 0 82 84 2 0 0 0 0 88 87 1 0 0 0 0 89 82 1 0 0 0 0 89 88 2 0 0 0 0 22 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 17 93 1 0 0 0 0 95 94 2 0 0 0 0 96 94 1 0 0 0 0 97 95 1 0 0 0 0 98 96 2 0 0 0 0 99 97 2 0 0 0 0 99 98 1 0 0 0 0 12 94 1 0 0 0 0 7100 1 0 0 0 0 101105 2 0 0 0 0 104102 1 6 0 0 0 105103 1 0 0 0 0 105104 1 0 0 0 0 102107 1 0 0 0 0 106 3 1 1 0 0 0 107106 1 0 0 0 0 108106 1 0 0 0 0 108109 1 0 0 0 0 56110 2 0 0 0 0 107111 2 0 0 0 0 57112 1 0 0 0 0 104113 1 0 0 0 0 113114 1 0 0 0 0 112115 1 0 0 0 0 114115 1 0 0 0 0 M END > DB09099 > drugbank > C[C@@H](O)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O > InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1 > NHXLMOGPVYXJNR-ATOGVRKGSA-N > C76H104N18O19S2 > 1637.9 > 1636.716655549 > 22 > 219 > 165.80215359153084 > 0 > 22 > 0 > 0 > (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-2-aminopropanamido]acetamido}-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid > -1.84 > -8.234491845035745 > -4.90 > 1 > 6 > 2 > 11.410658761589486 > 2.8840422878822505 > 10.465604797102054 > 613.23 > 420.2600000000003 > 26 > 0 > 2.05e-02 g/l > (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-{2-[(2S)-2-aminopropanamido]acetamido}-13,25,28-tribenzyl-31-(carbamoylmethyl)-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-4-carboxylic acid > 0 > DB09099 > approved; investigational > Somatostatin > Somatostatin; Somatostatina; Somatostatine; Somatostatinum; Synthetic growth hormone release-inhibiting hormone; Synthetic somatostatin-14 > Stilamin - Pws IV 3mg/amp; Stilamin - Pws Liq IV > Somatostatin acetate $$$$