Mrv1909 12102023312D 127130 0 0 0 0 999 V2000 -7.2617 -5.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5167 -4.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3236 -4.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 -4.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2195 -3.3111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0265 -3.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2814 -2.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0883 -2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6403 -2.7964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4474 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9994 -3.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7021 -1.8402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 -2.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 -2.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9223 -1.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 -1.3003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6252 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 -0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4986 0.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0517 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7922 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9853 -0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8595 0.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5634 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -0.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 -2.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -2.4282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2466 -3.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 -3.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 -2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 -3.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -4.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 -4.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 -3.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 -1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1425 -1.9866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 -1.3736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8454 -0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6523 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3552 0.9802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 1.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 2.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 1.9364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 -1.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 -2.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 -0.9321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 -1.1036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1274 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 1.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 1.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -1.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -2.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -2.0599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 -2.8445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3401 -3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -4.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -4.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -5.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -6.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -3.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 -2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -2.5746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3129 -3.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 -3.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 -4.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -5.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 -6.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 -2.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 -1.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 -0.5638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6523 0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 2.1331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 -0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2663 -0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -1.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7761 -1.6916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0309 -2.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 -3.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -4.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 -5.2715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -1.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 -0.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 -1.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 -0.6371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4940 -0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7489 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5559 -1.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8108 -2.5493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6178 -2.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4322 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6253 0.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9843 0.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7294 1.5452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2814 2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0883 1.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6404 2.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4474 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9994 3.0412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3703 1.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6676 2.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 2.6729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6056 3.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1578 4.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 4.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4549 5.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 6.2529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 2.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 2.2315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5634 1.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 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 10 12 2 0 0 0 0 5 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 2 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 18 23 2 0 0 0 0 23 22 1 0 0 0 0 21 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 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 32 31 2 0 0 0 0 33 32 1 0 0 0 0 34 33 2 0 0 0 0 30 35 2 0 0 0 0 35 34 1 0 0 0 0 33 36 1 0 0 0 0 28 37 1 6 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 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 1 0 0 0 0 45 47 2 0 0 0 0 40 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 55 54 2 0 0 0 0 56 55 1 0 0 0 0 53 57 2 0 0 0 0 57 56 1 0 0 0 0 55 58 1 0 0 0 0 59 58 2 0 0 0 0 60 59 1 0 0 0 0 54 61 1 0 0 0 0 61 60 2 0 0 0 0 51 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 65 71 1 6 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 74 80 1 6 0 0 0 80 81 2 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 1 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 83 89 1 0 0 0 0 89 90 2 0 0 0 0 89 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 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 92 98 1 6 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 101107 1 6 0 0 0 107108 2 0 0 0 0 107109 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 110116 1 6 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 118119 1 0 0 0 0 119120 1 0 0 0 0 120121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 119125 1 6 0 0 0 125126 1 0 0 0 0 125127 2 0 0 0 0 M END > DB16013 > drugbank > CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O > InChI=1S/C85H141N27O15/c1-52(113)101-61(29-18-46-98-84(94)95)73(117)110-70(49-54-33-37-57(115)38-34-54)82(126)111-69(48-53-31-35-56(114)36-32-53)81(125)109-68(30-19-47-99-85(96)97)80(124)112-71(50-55-51-100-59-21-3-2-20-58(55)59)83(127)108-67(28-10-17-45-92)79(123)107-66(27-9-16-44-91)78(122)106-65(26-8-15-43-90)77(121)105-64(25-7-14-42-89)76(120)104-63(24-6-13-41-88)75(119)103-62(23-5-12-40-87)74(118)102-60(72(93)116)22-4-11-39-86/h2-3,20-21,31-38,51,60-71,100,114-115H,4-19,22-30,39-50,86-92H2,1H3,(H2,93,116)(H,101,113)(H,102,118)(H,103,119)(H,104,120)(H,105,121)(H,106,122)(H,107,123)(H,108,127)(H,109,125)(H,110,117)(H,111,126)(H,112,124)(H4,94,95,98)(H4,96,97,99)/t60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1 > GJLXVWOMRRWCIB-MERZOTPQSA-N > C85H141N27O15 > 1781.237 > 1780.110046948 > 28 > 268 > 8.985371979804315 > 191.95137293864678 > 0 > 29 > 0 > 0 > (2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-acetamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]pentanamido]-3-(1H-indol-3-yl)propanamido]hexanamido]hexanamido]hexanamido]hexanamido]hexanamido]hexanamido]hexanamide > -0.03 > -5.751690869666664 > -4.88 > 1 > 9 > 4 > 9 > 12.274894293636866 > 754.4799999999998 > 498.97700000000003 > 66 > 0 > 2.33e-02 g/l > 3-[4-(aminomethyl)-1-{5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-amido]phenyl N,N-dimethylcarbamate hydrochloride > 0 > DB16013 > investigational > SER-100 > AC-RYYRWKKKKKKK-NH2; Acetyl-Arg-Tyr-Tyr-Arg-Trp-Lys-Lys-Lys-Lys-Lys-Lys-Lys-NH2 $$$$