Mrv1909 05082120132D 136137 0 0 1 0 999 V2000 0.3573 -3.5065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0717 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -5.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -6.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -5.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -5.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -7.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -3.5065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -3.9190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5008 -3.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -3.9190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 -3.5065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6443 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 -3.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0733 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7879 -3.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5024 -3.9190 0.0000 N 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 -2.6814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6443 -3.5065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 -3.5065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0734 -2.6814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5024 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2170 -2.2689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6460 -2.2689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3605 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0750 -2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7896 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5041 -2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2186 -2.6814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6460 -1.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9314 -3.5065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5024 -3.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -4.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -4.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -4.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2153 -5.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -5.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -4.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -2.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 3 8 1 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 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 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 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 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 30 1 0 0 0 0 32 31 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 25 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 37 35 1 6 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 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 6 0 0 0 47 48 1 0 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 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 52 58 1 6 0 0 0 51 59 2 0 0 0 0 48 60 2 0 0 0 0 46 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 45 64 2 0 0 0 0 43 65 1 0 0 0 0 65 66 1 0 0 0 0 42 67 2 0 0 0 0 40 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 39 72 2 0 0 0 0 37 73 1 0 0 0 0 73 74 1 0 0 0 0 24 75 2 0 0 0 0 22 76 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 2 0 0 0 0 80 82 1 0 0 0 0 21 83 2 0 0 0 0 15 84 1 1 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 13 87 2 0 0 0 0 12 88 1 1 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 2 0 0 0 0 92 94 1 0 0 0 0 10 95 2 0 0 0 0 1 96 1 1 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 6 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 1 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 6 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 1 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 113119 1 1 0 0 0 112120 2 0 0 0 0 109121 2 0 0 0 0 107122 1 0 0 0 0 122123 1 0 0 0 0 122124 1 0 0 0 0 106125 2 0 0 0 0 104126 1 0 0 0 0 126127 1 0 0 0 0 103128 2 0 0 0 0 101129 1 0 0 0 0 129130 1 0 0 0 0 130131 1 0 0 0 0 130132 1 0 0 0 0 100133 2 0 0 0 0 98134 1 0 0 0 0 134135 1 0 0 0 0 97136 2 0 0 0 0 M END > DB05625 > drugbank > CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O > InChI=1S/C86H147N27O23/c1-45(2)35-58(104-81(133)64(43-116)110-83(135)68(47(5)6)112-66(120)39-99-71(123)53(89)17-9-12-30-87)75(127)108-62(41-114)79(131)106-60(37-49-22-26-51(118)27-23-49)77(129)102-56(20-15-33-97-85(92)93)73(125)96-32-14-11-19-55(70(91)122)101-74(126)57(21-16-34-98-86(94)95)103-78(130)61(38-50-24-28-52(119)29-25-50)107-80(132)63(42-115)109-76(128)59(36-46(3)4)105-82(134)65(44-117)111-84(136)69(48(7)8)113-67(121)40-100-72(124)54(90)18-10-13-31-88/h22-29,45-48,53-65,68-69,114-119H,9-21,30-44,87-90H2,1-8H3,(H2,91,122)(H,96,125)(H,99,123)(H,100,124)(H,101,126)(H,102,129)(H,103,130)(H,104,133)(H,105,134)(H,106,131)(H,107,132)(H,108,127)(H,109,128)(H,110,135)(H,111,136)(H,112,120)(H,113,121)(H4,92,93,97)(H4,94,95,98)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,68-,69-/m0/s1 > VUYRSKROGTWHDC-HZGLMRDYSA-N > C86H147N27O23 > 1927.288 > 1926.116314101 > 33 > 283 > 5.819058862209987 > 205.18730676475684 > 0 > 33 > 0 > 0 > (2S)-2,6-bis[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2,6-diaminohexanamido]acetamido}-3-methylbutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]hexanamide > -0.95 > -11.455399849186811 > -4.56 > 0 > 6 > 2 > 6 > 9.63440589008394 > 9.176560044179109 > 12.257464578130545 > 857.9500000000002 > 513.5913000000003 > 67 > 0 > 5.34e-02 g/l > (2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]succinamide > 0 > DB05625 > investigational > CTCE-9908 > L-Lysinamide,N2,N6-bis(L-lysylglycyl-L-valyl-L-seryl-L-leucyl-L-seryl-L-tyrosyl-L-arginyl)-; SDF-1 (108) Lysine Dlmer > PTX-9908 $$$$