11228338 -OEChem-05062404042D 121120 0 1 0 0 0 0 0999 V2000 8.9282 2.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -4.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9904 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9904 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -0.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8564 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7783 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3798 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6044 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4048 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0063 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0685 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4670 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7224 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9779 -1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3764 -1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6444 3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2458 2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0651 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6665 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 1.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 1.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8439 -2.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2424 -3.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8574 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3205 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5885 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1254 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3195 4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1865 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7235 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4545 -5.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9175 -4.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 1 57 1 0 0 0 0 2 33 2 0 0 0 0 3 36 2 0 0 0 0 4 38 2 0 0 0 0 5 41 2 0 0 0 0 6 49 2 0 0 0 0 7 51 2 0 0 0 0 8 52 2 0 0 0 0 9 55 1 0 0 0 0 9112 1 0 0 0 0 10 55 2 0 0 0 0 11 58 1 0 0 0 0 11117 1 0 0 0 0 12 56 2 0 0 0 0 13 58 2 0 0 0 0 29 14 1 1 0 0 0 14 33 1 0 0 0 0 14 69 1 0 0 0 0 28 15 1 6 0 0 0 15 36 1 0 0 0 0 15 71 1 0 0 0 0 30 16 1 1 0 0 0 16 41 1 0 0 0 0 16 77 1 0 0 0 0 17 38 1 0 0 0 0 39 17 1 6 0 0 0 17 82 1 0 0 0 0 34 18 1 6 0 0 0 18 49 1 0 0 0 0 18 85 1 0 0 0 0 45 19 1 1 0 0 0 19 56 1 0 0 0 0 19101 1 0 0 0 0 20 46 1 0 0 0 0 20 59 2 0 0 0 0 21 51 1 0 0 0 0 21102 1 0 0 0 0 21103 1 0 0 0 0 22 52 1 0 0 0 0 22104 1 0 0 0 0 22105 1 0 0 0 0 23 53 1 0 0 0 0 23 61 2 0 0 0 0 24 59 1 0 0 0 0 24113 1 0 0 0 0 24114 1 0 0 0 0 25 59 1 0 0 0 0 25115 1 0 0 0 0 25116 1 0 0 0 0 26 61 1 0 0 0 0 26118 1 0 0 0 0 26119 1 0 0 0 0 27 61 1 0 0 0 0 27120 1 0 0 0 0 27121 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 38 1 0 0 0 0 29 63 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 64 1 0 0 0 0 31 37 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 42 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 34 40 1 0 0 0 0 34 41 1 0 0 0 0 34 70 1 0 0 0 0 35 44 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 37 46 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 39 43 1 0 0 0 0 39 51 1 0 0 0 0 39 76 1 0 0 0 0 40 48 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 42 52 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 47 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 45 49 1 0 0 0 0 45 50 1 0 0 0 0 45 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 47 53 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 48 55 1 0 0 0 0 48 93 1 0 0 0 0 48 94 1 0 0 0 0 50 54 1 0 0 0 0 50 95 1 0 0 0 0 50 96 1 0 0 0 0 53 97 1 0 0 0 0 53 98 1 0 0 0 0 54 58 1 0 0 0 0 54 99 1 0 0 0 0 54100 1 0 0 0 0 56 60 1 0 0 0 0 57106 1 0 0 0 0 57107 1 0 0 0 0 57108 1 0 0 0 0 60109 1 0 0 0 0 60110 1 0 0 0 0 60111 1 0 0 0 0 M END > 11228338 > 1 > 1610 > 15 > 14 > 32 > AAADcfB//ABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASDCALAAggoAAGQPAAAAAEAABAAAIGIAAAAQBIggCAUQAAEFgCAAAC8FwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxy-propyl]amino]-5-oxo-pentanoic acid > (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid > (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid > (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid > (4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-azanyl-1-[[(2S)-1-[[(2S)-1-azanyl-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]amino]-1,5-bis(oxidanylidene)pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid > (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-carbamoyl-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-keto-butyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-3-carboxy-propyl]amino]-5-keto-valeric acid > InChI=1S/C34H60N14O12S/c1-17(49)43-20(8-11-25(51)52)29(57)47-22(9-12-26(53)54)31(59)48-23(13-16-61-2)32(60)46-21(7-10-24(35)50)30(58)45-19(6-4-15-42-34(39)40)28(56)44-18(27(36)55)5-3-14-41-33(37)38/h18-23H,3-16H2,1-2H3,(H2,35,50)(H2,36,55)(H,43,49)(H,44,56)(H,45,58)(H,46,60)(H,47,57)(H,48,59)(H,51,52)(H,53,54)(H4,37,38,41)(H4,39,40,42)/t18-,19-,20-,21-,22-,23-/m0/s1 > RJZNPROJTJSYLC-LLINQDLYSA-N > -6.3 > 888.42358458 > C34H60N14O12S > 889.0 > CC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N > CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N > 490 > 888.42358458 > 0 > 61 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 29 14 5 28 15 6 30 16 5 39 17 6 34 18 6 45 19 5 $$$$