68816985 -OEChem-05122403162D 118122 0 1 0 0 0 0 0999 V2000 10.2708 -1.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 1.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 1.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 0.9931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 4.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 3.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6090 -2.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4170 -3.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3928 1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2913 -0.0092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2601 -0.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -0.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9073 -1.1876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.1856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4375 -1.9608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0330 -4.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5493 0.6612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9576 1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9520 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1582 0.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1850 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5708 0.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9930 -1.5927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8199 3.2532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9547 3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6156 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 3.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 -0.7017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8868 -2.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 0.5806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2781 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 -1.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6138 0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6388 -2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 3.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6948 -3.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9725 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7153 -1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3282 -3.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6173 -2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6295 -1.3716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7320 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -1.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7358 -0.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6500 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3313 -2.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4580 -0.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7563 1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1393 -3.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3723 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6705 1.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4785 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3878 0.0626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0876 2.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3683 1.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5687 1.5316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9530 2.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4094 -0.0775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7482 0.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0589 -0.9762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 2.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 4.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 4.1704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 1.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 1.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 3.5891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6729 2.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6957 -1.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4536 -2.3359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -0.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6742 -0.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -1.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 -2.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 0.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 -2.5244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4427 -0.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9732 -0.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3295 -3.6772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1958 -3.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0601 -2.6753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7213 -2.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4057 -3.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2237 -3.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7388 -3.1545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1355 -3.9364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9175 -3.5397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7452 -2.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2240 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4895 -1.5837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5637 -1.9881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.3808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5868 0.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1172 -0.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4072 4.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 -2.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0044 -1.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.2392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3922 -1.1778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2553 1.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7350 -3.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4120 -2.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8732 -0.5214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7364 2.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5340 -4.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4662 -4.7898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4587 1.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 23 2 0 0 0 0 3 32 2 0 0 0 0 4 34 2 0 0 0 0 5 37 1 0 0 0 0 5103 1 0 0 0 0 6 37 2 0 0 0 0 7 41 2 0 0 0 0 8 54 2 0 0 0 0 9 60 1 0 0 0 0 9118 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 25 1 0 0 0 0 11 27 1 0 0 0 0 11 32 1 0 0 0 0 12 23 1 0 0 0 0 29 12 1 1 0 0 0 12 79 1 0 0 0 0 31 13 1 1 0 0 0 13 34 1 0 0 0 0 13 85 1 0 0 0 0 24 14 1 1 0 0 0 14 41 1 0 0 0 0 14 86 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15104 1 0 0 0 0 44 16 1 6 0 0 0 16 54 1 0 0 0 0 16105 1 0 0 0 0 17 57 1 0 0 0 0 17116 1 0 0 0 0 17117 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 6 0 0 0 18 61 1 0 0 0 0 19 20 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 24 1 0 0 0 0 24 30 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 1 0 0 0 25 69 1 0 0 0 0 26 28 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 29 76 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 0 0 0 0 30 77 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 78 1 0 0 0 0 33 36 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 35 40 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 42 1 0 0 0 0 36 43 1 0 0 0 0 36 84 1 0 0 0 0 38 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 40 45 1 0 0 0 0 40 46 2 0 0 0 0 41 44 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 42 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 43 98 1 0 0 0 0 44 48 1 0 0 0 0 44 99 1 0 0 0 0 45 47 1 0 0 0 0 45 49 2 0 0 0 0 46100 1 0 0 0 0 47 50 2 0 0 0 0 48 51 1 0 0 0 0 48101 1 0 0 0 0 48102 1 0 0 0 0 49 52 1 0 0 0 0 49106 1 0 0 0 0 50 53 1 0 0 0 0 50107 1 0 0 0 0 51 55 2 0 0 0 0 51 56 1 0 0 0 0 52 53 2 0 0 0 0 52108 1 0 0 0 0 53109 1 0 0 0 0 54 57 1 0 0 0 0 55 58 1 0 0 0 0 55110 1 0 0 0 0 56 59 2 0 0 0 0 56111 1 0 0 0 0 57112 1 0 0 0 0 57113 1 0 0 0 0 58 60 2 0 0 0 0 58114 1 0 0 0 0 59 60 1 0 0 0 0 59115 1 0 0 0 0 M END > 68816985 > 1 > 1540 > 10 > 8 > 18 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAAAFgB9AAAHgAQCAAADSzBngQ+zvPJkgCoAzX3XACCgCAxIiAI2aG+bJgKZvLCkbOUcAhk1hHY2AeY2eKOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid > (2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]-2-pyrrolidinecarboxylic acid > (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid > (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid > (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid > (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(glycylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]proline > InChI=1S/C43H58N8O9/c1-24(2)19-31(38(54)48-33(41(57)51-18-8-12-35(51)43(59)60)21-27-23-45-30-10-6-5-9-29(27)30)47-40(56)34-11-7-17-50(34)42(58)37(25(3)4)49-39(55)32(46-36(53)22-44)20-26-13-15-28(52)16-14-26/h5-6,9-10,13-16,23-25,31-35,37,45,52H,7-8,11-12,17-22,44H2,1-4H3,(H,46,53)(H,47,56)(H,48,54)(H,49,55)(H,59,60)/t31-,32-,33-,34-,35-,37-/m0/s1 > QPMOBFQPZJSHKN-OPGKZIRUSA-N > 0.6 > 830.43267546 > C43H58N8O9 > 831.0 > CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC3C(=O)O)NC(=O)C4CCCN4C(=O)C(C(C)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)CN > CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)CN > 256 > 830.43267546 > 0 > 60 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 29 12 5 31 13 5 24 14 5 15 46 8 15 47 8 44 16 6 18 23 6 25 37 5 40 45 8 40 46 8 45 47 8 45 49 8 47 50 8 49 52 8 50 53 8 51 55 8 51 56 8 52 53 8 55 58 8 56 59 8 58 60 8 59 60 8 $$$$