Mrv1909 01132020182D 88 92 0 0 0 0 999 V2000 -2.9099 -0.5199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 0.2871 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 -4.4464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 -2.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 -4.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 0.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 2.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 2.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 1.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -3.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 4.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 -3.0341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -2.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -0.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 -2.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -5.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 1.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 1.7925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 2.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2136 -4.6947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 2.8633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 2.6461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 3.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0118 -2.0563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 5.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -6.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -5.3931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 7.0227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 6.5105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -3.3289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7061 -3.6549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1184 -4.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -4.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 -1.3424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9389 -3.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 -5.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -4.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 -1.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 1.0165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4889 -5.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -3.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -6.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 -4.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -4.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -2.1184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1872 -6.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 2.2892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8080 1.6218 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3269 2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 -7.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 2.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 2.7858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3667 -1.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 3.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 -7.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 -1.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -7.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 2.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8877 4.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 -2.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 3.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 2.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7413 0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 -0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 4.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 3.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -5.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8122 3.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 6.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -5.7345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 2.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 2.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 2.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -1.5442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 -2.2891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 7.5038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 6.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 6.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 6.1226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 57 1 0 0 0 0 2 63 1 0 0 0 0 3 35 2 0 0 0 0 4 38 2 0 0 0 0 5 42 2 0 0 0 0 6 44 2 0 0 0 0 7 53 2 0 0 0 0 8 60 2 0 0 0 0 9 65 2 0 0 0 0 10 67 2 0 0 0 0 11 76 2 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 30 1 0 0 0 0 13 38 1 0 0 0 0 14 34 1 0 0 0 0 14 44 1 0 0 0 0 15 42 1 0 0 0 0 15 49 1 0 0 0 0 16 43 1 0 0 0 0 16 45 1 0 0 0 0 16 79 1 0 0 0 0 17 40 1 0 0 0 0 17 53 1 0 0 0 0 18 51 1 0 0 0 0 18 60 1 0 0 0 0 52 19 1 6 0 0 0 19 65 1 0 0 0 0 19 80 1 0 0 0 0 20 47 1 0 0 0 0 20 75 2 0 0 0 0 21 55 1 0 0 0 0 21 74 1 0 0 0 0 21 81 1 0 0 0 0 56 22 1 1 0 0 0 22 76 1 0 0 0 0 22 82 1 0 0 0 0 23 69 1 0 0 0 0 23 74 2 0 0 0 0 24 67 1 0 0 0 0 24 83 1 0 0 0 0 24 84 1 0 0 0 0 25 72 1 0 0 0 0 25 78 2 0 0 0 0 26 75 1 0 0 0 0 27 75 1 0 0 0 0 28 78 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 29 78 1 0 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 0 30 32 1 1 0 0 0 30 35 1 0 0 0 0 31 33 1 1 0 0 0 31 42 1 0 0 0 0 32 37 1 0 0 0 0 33 36 1 0 0 0 0 34 38 1 0 0 0 0 34 39 1 6 0 0 0 36 41 1 0 0 0 0 36 45 2 0 0 0 0 37 47 1 0 0 0 0 39 48 1 0 0 0 0 40 44 1 0 0 0 0 40 46 1 1 0 0 0 41 43 1 0 0 0 0 41 50 2 0 0 0 0 43 54 2 0 0 0 0 46 55 1 0 0 0 0 48 61 2 0 0 0 0 48 62 1 0 0 0 0 49 57 1 0 0 0 0 49 67 1 6 0 0 0 50 59 1 0 0 0 0 51 53 1 0 0 0 0 51 68 1 6 0 0 0 52 60 1 0 0 0 0 52 63 1 0 0 0 0 54 64 1 0 0 0 0 55 69 2 0 0 0 0 56 58 1 0 0 0 0 56 65 1 0 0 0 0 58 66 1 0 0 0 0 59 64 2 0 0 0 0 61 70 1 0 0 0 0 62 71 2 0 0 0 0 66 72 1 0 0 0 0 70 73 2 0 0 0 0 71 73 1 0 0 0 0 76 77 1 0 0 0 0 M END > DB11700 > drugbank > [H]N([H])C(=O)[C@@H]1CSSC[C@H](N([H])C(=O)[C@H](CCCN=C(N([H])[H])N([H])[H])N([H])C(C)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CN=CN2[H])C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CN([H])C3=CC=CC=C23)C(=O)N1 > InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1 > HDHDTKMUACZDAA-PHNIDTBTSA-N > C49H68N18O9S2 > 1117.32 > 1116.48580819 > 16 > 146 > 2.3557327239479116 > 113.93038717816229 > 0 > 15 > 0 > 0 > (4R,7S,10S,13R,16S,19R,22R)-13-benzyl-22-[(2S)-5-[(diaminomethylidene)amino]-2-acetamidopentanamido]-10-{3-[(diaminomethylidene)amino]propyl}-16-[(1H-imidazol-5-yl)methyl]-7-[(1H-indol-3-yl)methyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide > -0.22 > -5.318313965859977 > -4.59 > 1 > 3 > 5 > 2 > 11.814964630261798 > 11.483204162690065 > 10.996455437762732 > 449.15999999999985 > 290.87450000000007 > 18 > 0 > 2.86e-02 g/l > incyclinide > 0 > DB11700 > approved; investigational > Setmelanotide > Setmelanotida; Setmelanotide; Setmélanotide; Setmelanotidum > Imcivree > Imcivree > Setmelanotide acetate $$$$