Mrv0541 02231218152D 94100 0 0 1 0 999 V2000 5.4315 -1.2112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 -4.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -5.2437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 -3.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 -8.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 -7.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 -1.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -0.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8839 3.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4461 3.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6942 4.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 2.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -0.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 7.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -5.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 -3.7632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 -6.6019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 -2.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8439 3.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8502 5.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0598 -9.5364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 -0.0506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 1.5995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 6.1246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0141 -10.5999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4580 -9.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2461 9.0531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 7.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 5.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 10.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4021 9.8930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 4.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 3.6048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4507 -7.0914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7071 -6.3072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6306 -7.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -6.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0018 -7.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 -6.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8091 -7.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0653 -6.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -5.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5950 -6.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 -4.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4721 -5.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4721 -3.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1866 -4.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -7.4092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1866 -3.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -3.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 -7.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9242 -5.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 -2.5256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9242 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 -7.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1055 -8.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6716 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6716 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 -2.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8897 -8.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4023 5.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7577 2.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6142 -0.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1560 5.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5113 2.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6509 3.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0634 3.1145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0698 6.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2308 4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2627 6.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 -1.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0297 5.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0431 2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5448 6.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8440 -9.7926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8804 6.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 1.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 -0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3955 7.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2394 6.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7310 8.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 6.7058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2920 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0833 5.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 5.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 5.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5817 9.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 4.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1636 -7.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8532 -5.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 80 1 0 0 0 0 1 87 1 0 0 0 0 2 42 2 0 0 0 0 3 43 2 0 0 0 0 4 50 2 0 0 0 0 5 55 1 0 0 0 0 6 55 2 0 0 0 0 7 59 1 0 0 0 0 8 61 2 0 0 0 0 68 9 1 6 0 0 0 10 70 2 0 0 0 0 11 73 2 0 0 0 0 12 74 2 0 0 0 0 13 77 2 0 0 0 0 14 83 2 0 0 0 0 15 35 1 0 0 0 0 15 37 1 0 0 0 0 15 42 1 0 0 0 0 16 44 1 0 0 0 0 16 46 1 0 0 0 0 16 50 1 0 0 0 0 17 43 1 0 0 0 0 48 17 1 1 0 0 0 53 18 1 1 0 0 0 18 61 1 0 0 0 0 19 63 1 0 0 0 0 19 67 1 0 0 0 0 19 70 1 0 0 0 0 20 62 1 0 0 0 0 20 71 1 0 0 0 0 20 73 1 0 0 0 0 21 60 1 0 0 0 0 21 76 2 0 0 0 0 64 22 1 6 0 0 0 22 77 1 0 0 0 0 23 74 1 0 0 0 0 23 79 1 0 0 0 0 24 75 1 0 0 0 0 24 83 1 0 0 0 0 25 76 1 0 0 0 0 26 76 1 0 0 0 0 27 84 1 0 0 0 0 27 91 2 0 0 0 0 85 28 1 1 0 0 0 29 90 1 0 0 0 0 29 92 2 0 0 0 0 30 91 1 0 0 0 0 31 91 1 0 0 0 0 32 92 1 0 0 0 0 33 92 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 34 93 1 6 0 0 0 35 39 1 0 0 0 0 35 94 1 6 0 0 0 36 37 1 0 0 0 0 37 43 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 41 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 47 1 0 0 0 0 46 49 1 0 0 0 0 47 49 1 0 0 0 0 47 52 2 0 0 0 0 48 51 1 0 0 0 0 48 55 1 0 0 0 0 49 54 2 0 0 0 0 50 53 1 0 0 0 0 51 56 1 0 0 0 0 52 57 1 0 0 0 0 53 59 1 0 0 0 0 54 58 1 0 0 0 0 56 60 1 0 0 0 0 57 58 2 0 0 0 0 61 64 1 0 0 0 0 62 65 1 0 0 0 0 62 70 1 0 0 0 0 63 66 1 0 0 0 0 63 74 1 0 0 0 0 64 72 1 0 0 0 0 65 69 1 0 0 0 0 66 68 1 0 0 0 0 67 68 1 0 0 0 0 69 71 1 0 0 0 0 72 80 1 0 0 0 0 73 75 1 0 0 0 0 75 78 1 0 0 0 0 77 79 1 0 0 0 0 78 81 1 0 0 0 0 80 82 2 0 0 0 0 81 84 1 0 0 0 0 82 86 1 0 0 0 0 83 85 1 0 0 0 0 85 88 1 0 0 0 0 86 87 2 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 M END > DB06196 > drugbank > [H][C@]12CC(N(C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)C3C[C@@H](O)CN3C(=O)C3CCCN3C(=O)C(CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)[C@@]1([H])CCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O > InChI=1S/C59H89N19O13S/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/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)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?,46?/m0/s1 > InChIKey=QURWXBZNHXJZBE-MCDGZUPGSA-N > 23 > 137.0303565909005 > 0 > 15 > 1303.660794719 > 0 > C59H89N19O13S > 0 > (2S)-2-{[(3aS,7aS)-1-({2-[(2S)-2-[(2S)-2-(2-{[(4R)-1-[(1-{2-[(2R)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidin-2-yl)carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)-octahydro-1H-indol-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid > -2.32 > -7.9869073593853 > -4.36 > 1304.522 > 1 > 7 > 3 > 11.894620898844824 > 3.4622496858267664 > 11.448995935260632 > 523.7199999999998 > 332.91069999999996 > 30 > 0 > 5.70e-02 g/l > icatibant > 0 > DB06196 > approved > Icatibant > HOE 140 > Firazyr > Icatibant Acetate $$$$