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0 0 0 0 -0.2916 2.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -4.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -3.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5239 -3.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1407 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 -2.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -3.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9242 -3.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3115 -4.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 -2.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3864 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4608 -1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 -5.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0361 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3362 2.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1739 -3.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 2.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 -2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 -3.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -4.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 1.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9362 3.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0988 3.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 9 5 1 1 0 0 0 6 10 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 9 1 1 0 0 0 0 10 17 1 1 0 0 0 11 18 1 0 0 0 0 12 25 1 0 0 0 0 13 23 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 17 38 1 0 0 0 0 19 18 1 6 0 0 0 19 8 1 0 0 0 0 28 20 1 1 0 0 0 29 21 1 1 0 0 0 31 22 1 6 0 0 0 32 23 1 1 0 0 0 30 24 1 1 0 0 0 34 25 1 6 0 0 0 10 26 1 0 0 0 0 27 5 1 0 0 0 0 28 15 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 11 1 0 0 0 0 32 12 1 0 0 0 0 33 41 1 0 0 0 0 34 3 1 0 0 0 0 35 16 1 0 0 0 0 36 40 1 0 0 0 0 35 37 1 6 0 0 0 38 68 1 0 0 0 0 39 37 1 0 0 0 0 40 27 1 0 0 0 0 41 73 1 0 0 0 0 42 3 2 0 0 0 0 43 4 2 0 0 0 0 44 5 2 0 0 0 0 35 45 1 0 0 0 0 46 8 2 0 0 0 0 47 14 2 0 0 0 0 48 11 2 0 0 0 0 49 12 2 0 0 0 0 50 15 2 0 0 0 0 51 16 2 0 0 0 0 52 13 2 0 0 0 0 53 17 2 0 0 0 0 54 61 2 0 0 0 0 55 7 2 0 0 0 0 30 56 1 0 0 0 0 29 57 1 0 0 0 0 28 58 1 0 0 0 0 59 45 1 0 0 0 0 31 60 1 0 0 0 0 61 59 1 0 0 0 0 62 33 2 0 0 0 0 63 36 2 0 0 0 0 32 64 1 0 0 0 0 65 97 2 0 0 0 0 66 39 2 0 0 0 0 67 70 2 0 0 0 0 68 83 1 0 0 0 0 69 33 1 0 0 0 0 70 77 1 0 0 0 0 71 36 1 0 0 0 0 72 1 1 0 0 0 0 73 85 2 0 0 0 0 74 58 1 0 0 0 0 75 57 1 0 0 0 0 76 56 1 0 0 0 0 77 59 2 0 0 0 0 78 93 1 0 0 0 0 79 60 1 0 0 0 0 80106 1 0 0 0 0 81 78 1 0 0 0 0 19 82 1 0 0 0 0 83 91 2 0 0 0 0 84 89 1 0 0 0 0 85 92 1 0 0 0 0 86 90 2 0 0 0 0 87 76 2 0 0 0 0 88 76 1 0 0 0 0 89 74 2 0 0 0 0 90 75 1 0 0 0 0 91 74 1 0 0 0 0 92 75 2 0 0 0 0 93 88 2 0 0 0 0 94 87 1 0 0 0 0 9 95 1 0 0 0 0 96 82 1 0 0 0 0 97 79 1 0 0 0 0 98 72 1 0 0 0 0 34 99 1 0 0 0 0 100 64 1 0 0 0 0 101 39 1 0 0 0 0 102115 2 0 0 0 0 103 80 1 0 0 0 0 40104 1 1 0 0 0 105 54 1 0 0 0 0 106110 1 0 0 0 0 107 67 1 0 0 0 0 108 79 2 0 0 0 0 109 99 1 0 0 0 0 110109 1 0 0 0 0 111100 1 0 0 0 0 112100 1 0 0 0 0 113103 1 0 0 0 0 114103 1 0 0 0 0 115108 1 0 0 0 0 116105 2 0 0 0 0 117107 2 0 0 0 0 98 95 1 0 0 0 0 73 86 1 0 0 0 0 68 84 2 0 0 0 0 2 4 1 0 0 0 0 102 65 1 0 0 0 0 78 94 2 0 0 0 0 67 54 1 0 0 0 0 117116 1 0 0 0 0 M END > DB06699 > drugbank > CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC1=CC=C(NC(=O)[C@@H]2CC(=O)NC(=O)N2)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC=C2C=CC=CC2=C1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O > InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1 > MEUCPCLKGZSHTA-XYAYPHGZSA-N > C82H103ClN18O16 > 1632.29 > 1630.748797 > 18 > 220 > 168.9757050580019 > 0 > 17 > 0 > 0 > (4S)-N-{4-[(2S)-2-{[(1R)-2-[4-(carbamoylamino)phenyl]-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-6-[(propan-2-yl)amino]hexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]ethyl]phenyl}-2,6-dioxo-1,3-diazinane-4-carboxamide > 2.66 > 0.17705020735484508 > -5.60 > 1 > 8 > 1 > 11.599717410663526 > 10.54637956804157 > 11.160529415574686 > 512.8699999999998 > 431.12800000000027 > 41 > 0 > 4.10e-03 g/l > (4S)-N-{4-[(2S)-2-{[(1R)-2-[4-(carbamoylamino)phenyl]-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1R)-1-carbamoylethyl]carbamoyl}pyrrolidin-1-yl]-6-(isopropylamino)-1-oxohexan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-2-[(2S)-2-[(2R)-2-[(2R)-3-(4-chlorophenyl)-2-[(2R)-2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido]-3-hydroxypropanamido]ethyl]phenyl}-2,6-dioxo-1,3-diazinane-4-carboxamide > 0 > DB06699 > approved > Degarelix > Degarelix > Degarelix Accord; Firmagon > Degarelix acetate hydrate $$$$