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0 0 3.2575 -4.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -4.2954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -3.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -3.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 -0.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 1.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -2.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0134 -2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4110 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1957 -2.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3672 -3.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 -3.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -3.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 -0.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6811 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8526 -1.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6372 -1.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2503 -0.7085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8088 -2.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 1.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 3.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 3.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 4.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 4.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 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 16 20 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 6 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 44 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 42 55 2 0 0 0 0 36 56 2 0 0 0 0 35 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 33 61 2 0 0 0 0 32 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 30 66 2 0 0 0 0 29 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 27 70 2 0 0 0 0 26 71 1 1 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 24 76 2 0 0 0 0 23 77 1 0 0 0 0 77 78 1 0 0 0 0 21 79 2 0 0 0 0 15 80 2 0 0 0 0 14 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 82 86 1 0 0 0 0 12 87 2 0 0 0 0 11 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 9 92 2 0 0 0 0 8 93 1 1 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 94 99 1 0 0 0 0 6100 2 0 0 0 0 5101 1 1 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 103105 1 0 0 0 0 3106 2 0 0 0 0 2107 1 0 0 0 0 107108 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 M END > DB15366 > drugbank > CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O > InChI=1S/C72H116N20O19/c1-39(2)31-48(84-63(102)49(33-42-17-8-7-9-18-42)85-60(99)46(24-25-56(94)95)81-59(98)44(75)19-10-12-26-73)62(101)88-52(34-43-36-78-38-80-43)70(109)92-30-16-23-55(92)67(106)89-53(37-93)65(104)82-45(20-11-13-27-74)61(100)90-58(41(5)6)68(107)86-50(35-57(96)97)64(103)87-51(32-40(3)4)69(108)91-29-15-22-54(91)66(105)83-47(71(110)111)21-14-28-79-72(76)77/h7-9,17-18,36,38-41,44-55,58,93H,10-16,19-35,37,73-75H2,1-6H3,(H,78,80)(H,81,98)(H,82,104)(H,83,105)(H,84,102)(H,85,99)(H,86,107)(H,87,103)(H,88,101)(H,89,106)(H,90,100)(H,94,95)(H,96,97)(H,110,111)(H4,76,77,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1 > LGANPTNILMNMES-TVNHODDRSA-N > C72H116N20O19 > 1565.841 > 1564.872561595 > 26 > 227 > 162.60188153735203 > 0 > 21 > 0 > 0 > (4S)-4-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-4-[(2S)-2,6-diaminohexanamido]butanoic acid > -3.22 > -11.67667206901286 > -4.65 > 1 > 4 > 2 > 3.6434774476533054 > 3.1371862123524075 > 12.048646937452324 > 632.3900000000002 > 408.3875000000002 > 50 > 0 > 3.47e-02 g/l > (2S)-N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10a,11-tetrahydroxy-10,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrrolidine-2-carboxamide > 0 > DB15366 > investigational > SOR-C13 > H-Lys-Glu-Phe-Leu-His-Pro-Ser-Lys-Val-Asp-Leu-Pro-Arg-OH $$$$