Mrv1909 01172005042D 101106 0 0 1 0 999 V2000 11.9883 0.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5759 -0.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9883 -0.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7510 -0.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 -3.2627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 -2.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -1.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -3.0861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6034 -3.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 -3.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 -3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -2.5776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -1.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 -1.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 -1.3401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8648 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 1.1343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4359 1.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 2.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 2.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 -1.7527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 -1.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 -1.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 -0.5151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5791 -0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5791 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 1.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 1.9593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7224 1.9593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 3.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0080 -0.1029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 -4.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -4.3863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0918 -5.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -3.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -3.0908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2356 -2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -2.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 0.2585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 0.0451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9852 -0.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 -0.4440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 -1.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 0.4146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 2.0084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5114 2.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 3.3885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 1.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 2.3782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9707 2.1485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6072 2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3749 3.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5068 3.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 3.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 4.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 5.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 5.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0116 4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3879 1.5648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 0.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 1.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 0.3001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3028 -0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -0.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0172 -0.9372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0172 -1.7621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3028 -2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -3.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -4.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -4.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 -5.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 -4.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7317 -2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7317 -2.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4462 -1.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -0.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2044 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 1.2245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2340 1.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5221 2.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6845 2.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6845 1.7055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9703 2.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0797 0.7021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 0.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -1.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -2.2961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 6 5 1 0 0 0 0 6 7 2 0 0 0 0 8 6 1 6 0 0 0 8 9 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 13 14 2 0 0 0 0 15 13 1 0 0 0 0 15 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 15 1 0 0 0 0 24 23 1 0 0 0 0 24 25 2 0 0 0 0 26 24 1 0 0 0 0 26 27 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 26 1 0 0 0 0 12 8 1 0 0 0 0 35 5 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 39 38 1 0 0 0 0 5 39 1 0 0 0 0 39 40 1 6 0 0 0 40 41 2 0 0 0 0 40 99 1 0 0 0 0 99 42 1 0 0 0 0 42100 1 0 0 0 0 100 43 1 0 0 0 0 44 43 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 46 2 0 0 0 0 44 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 61 2 0 0 0 0 63 62 1 0 0 0 0 63 58 1 0 0 0 0 64 62 1 0 0 0 0 65 64 2 0 0 0 0 66 65 1 0 0 0 0 67 66 2 0 0 0 0 61 67 1 0 0 0 0 59 68 1 1 0 0 0 59 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 1 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 76 75 1 6 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 76 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 72 87 1 6 0 0 0 72 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 6 0 0 0 94 89 1 0 0 0 0 94 71 1 0 0 0 0 89 96 1 6 0 0 0 57 97 2 0 0 0 0 100 98 2 0 0 0 0 39101 1 1 0 0 0 M END > DBSALT000097 > drugbank > CC(O)=O.[H][C@]12C[C@]([H])(N(C(=O)[C@@]3([H])CC4=C(CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@]3([H])C[C@@H](O)CN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCNC(N)=N)C=CC=C4)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O > InChI=1S/C59H89N19O13S.C2H4O2/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66;1-2(3)4/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69);1H3,(H,3,4)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+;/m0./s1 > HKMZRZUEADSZDQ-DZJWSCHMSA-N > C61H93N19O15S > 1364.59 > 1363.681924545 > 23 > 189 > 2.867051786558181 > 135.3509904250114 > 0 > 18 > 0 > 0 > (2S)-2-{[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-octahydro-1H-indol-2-yl]formamido}-5-carbamimidamidopentanoic acid; acetic acid > -2.17 > -7.6640031383219505 > -4.56 > 1 > 3 > 7 > 3 > 3.46232269039359 > 12.480342116837798 > 516.2199999999999 > 363.7891 > 30 > 0 > 3.62e-02 g/l > firazyr > 0 > DBSALT000097 > Icatibant acetate > DB06196 > Icatibant > 138614-30-9 > 325O8467XK $$$$