70695722 -OEChem-04162410382D 121125 0 1 0 0 0 0 0999 V2000 6.0010 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5011 -3.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.1900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.1900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -4.1309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 2.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 -0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -1.6900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8519 1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8671 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.1900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3670 -2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4947 0.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0516 2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -3.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 -3.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 4.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -3.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -3.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -2.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 -3.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 5.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 -1.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4507 1.6441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -0.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 -0.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 -1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 -1.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 2.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0757 2.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 1.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0197 0.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8932 0.2427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9696 1.1161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 2.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 3.2268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4410 2.7238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8546 -3.0823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2531 -3.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 1.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 -3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -3.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0851 -1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6412 0.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0212 1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 2.2023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 2.8926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1021 -4.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -1.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 -4.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -1.8879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -3.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 5.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 6.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -3.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -5.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 2 0 0 0 0 3 25 2 0 0 0 0 4 29 2 0 0 0 0 5 32 2 0 0 0 0 6 39 2 0 0 0 0 7 61 1 0 0 0 0 7121 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 37 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 9 71 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 10 40 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 11 72 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 45 1 0 0 0 0 13 26 1 0 0 0 0 13 39 1 0 0 0 0 13 89 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14105 1 0 0 0 0 15 47 1 0 0 0 0 15114 1 0 0 0 0 15115 1 0 0 0 0 16 19 1 6 0 0 0 16 22 1 0 0 0 0 16 62 1 0 0 0 0 17 21 1 1 0 0 0 17 24 1 0 0 0 0 17 63 1 0 0 0 0 18 23 1 1 0 0 0 18 25 1 0 0 0 0 18 64 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 65 1 0 0 0 0 20 27 1 1 0 0 0 20 29 1 0 0 0 0 20 66 1 0 0 0 0 21 28 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 23 31 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 26 32 1 0 0 0 0 26 35 1 1 0 0 0 26 73 1 0 0 0 0 27 41 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 28 36 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 30 39 1 0 0 0 0 30 44 1 6 0 0 0 30 78 1 0 0 0 0 31 38 1 0 0 0 0 31 42 2 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 35 46 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 47 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 38 43 1 0 0 0 0 38 48 2 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 41 49 2 0 0 0 0 41 50 1 0 0 0 0 42 96 1 0 0 0 0 43 51 2 0 0 0 0 44 97 1 0 0 0 0 44 98 1 0 0 0 0 44 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 45102 1 0 0 0 0 46 52 2 0 0 0 0 46 53 1 0 0 0 0 47103 1 0 0 0 0 47104 1 0 0 0 0 48 54 1 0 0 0 0 48106 1 0 0 0 0 49 56 1 0 0 0 0 49107 1 0 0 0 0 50 57 2 0 0 0 0 50108 1 0 0 0 0 51 55 1 0 0 0 0 51109 1 0 0 0 0 52 59 1 0 0 0 0 52110 1 0 0 0 0 53 60 2 0 0 0 0 53111 1 0 0 0 0 54 55 2 0 0 0 0 54112 1 0 0 0 0 55113 1 0 0 0 0 56 58 2 0 0 0 0 56116 1 0 0 0 0 57 58 1 0 0 0 0 57117 1 0 0 0 0 58118 1 0 0 0 0 59 61 2 0 0 0 0 59119 1 0 0 0 0 60 61 1 0 0 0 0 60120 1 0 0 0 0 M END > 70695722 > 1 > 1500 > 8 > 6 > 11 > AAADcfB/+AAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAQCAAADSzBngQ+xvPJkgCoAzV3VACCgCAxIiAI2aG+bJgIZvLCkbOUcAhk1hHI2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-isopropyl-1,4,13,18-tetramethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone > (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,13,18-tetramethyl-3-(phenylmethyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone > (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,13,18-tetramethyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone > (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,13,18-tetramethyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone > (3S,6S,9S,12R,15S,18S)-9-(4-azanylbutyl)-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,13,18-tetramethyl-3-(phenylmethyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone > (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-(4-hydroxybenzyl)-12-(1H-indol-3-ylmethyl)-6-isopropyl-1,4,13,18-tetramethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone > InChI=1S/C46H60N8O7/c1-28(2)40-46(61)54(6)39(25-30-14-8-7-9-15-30)45(60)52(4)29(3)41(56)50-37(24-31-19-21-33(55)22-20-31)44(59)53(5)38(26-32-27-48-35-17-11-10-16-34(32)35)43(58)49-36(42(57)51-40)18-12-13-23-47/h7-11,14-17,19-22,27-29,36-40,48,55H,12-13,18,23-26,47H2,1-6H3,(H,49,58)(H,50,56)(H,51,57)/t29-,36-,37-,38+,39-,40-/m0/s1 > ASOJAQMDOPVKDT-LVVOHLSDSA-N > 4.3 > 836.45849628 > C46H60N8O7 > 837.0 > CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1C)CC2=CC=CC=C2)C)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)C)CC5=CC=C(C=C5)O > C[C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CC2=CC=CC=C2)C)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)C)CC5=CC=C(C=C5)O > 210 > 836.45849628 > 0 > 61 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 14 42 8 14 43 8 16 19 6 17 21 5 18 23 5 20 27 5 26 35 5 30 44 6 31 38 8 31 42 8 38 43 8 38 48 8 41 49 8 41 50 8 43 51 8 46 52 8 46 53 8 48 54 8 49 56 8 50 57 8 51 55 8 52 59 8 53 60 8 54 55 8 56 58 8 57 58 8 59 61 8 60 61 8 $$$$