70689414 -OEChem-05102419132D 118122 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 7.7331 0.8100 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 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 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 7.7331 -2.1900 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 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 5.1350 -0.6900 0.0000 C 0 0 1 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 4.2690 -0.1900 0.0000 C 0 0 0 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 6.0010 -0.1900 0.0000 C 0 0 0 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 8.5991 1.3100 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 8.4947 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 5.8671 -1.6900 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 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 7.7331 3.8100 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 5.3670 -2.5560 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 8.5991 -1.6900 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 9.4651 -3.1900 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 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 3.4030 2.3100 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 10.3312 -3.6900 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 3.6340 -1.9912 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 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 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 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 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 4.5981 -1.0000 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 5.4641 1.1200 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 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 4.5981 -2.0000 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 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 8.8451 -0.1900 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 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 7.7331 -2.8100 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 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 10.8681 -2.0000 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 6.3788 -3.5917 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 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 3.7619 -1.3846 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 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 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 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 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 20 2 0 0 0 0 2 23 2 0 0 0 0 3 25 2 0 0 0 0 4 31 2 0 0 0 0 5 37 2 0 0 0 0 6 38 2 0 0 0 0 7 60 1 0 0 0 0 7118 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 67 1 0 0 0 0 10 19 1 0 0 0 0 10 31 1 0 0 0 0 10 73 1 0 0 0 0 11 25 1 0 0 0 0 11 30 1 0 0 0 0 11 42 1 0 0 0 0 12 22 1 0 0 0 0 12 37 1 0 0 0 0 12 87 1 0 0 0 0 13 32 1 0 0 0 0 13 38 1 0 0 0 0 13 92 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14102 1 0 0 0 0 15 43 1 0 0 0 0 15109 1 0 0 0 0 15110 1 0 0 0 0 16 17 1 6 0 0 0 16 20 1 0 0 0 0 16 61 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 62 1 0 0 0 0 18 24 1 1 0 0 0 18 25 1 0 0 0 0 18 63 1 0 0 0 0 19 21 1 1 0 0 0 19 23 1 0 0 0 0 19 64 1 0 0 0 0 21 26 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 29 1 1 0 0 0 22 31 1 0 0 0 0 22 68 1 0 0 0 0 24 36 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 26 34 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 29 35 1 0 0 0 0 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 38 1 0 0 0 0 30 41 1 6 0 0 0 30 82 1 0 0 0 0 32 37 1 0 0 0 0 32 39 1 1 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 43 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 35 40 1 0 0 0 0 35 44 2 0 0 0 0 36 47 2 0 0 0 0 36 48 1 0 0 0 0 39 46 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 45 1 0 0 0 0 40 49 2 0 0 0 0 41 93 1 0 0 0 0 41 94 1 0 0 0 0 41 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 0 0 0 0 45 50 2 0 0 0 0 46 53 2 0 0 0 0 46 54 1 0 0 0 0 47 51 1 0 0 0 0 47103 1 0 0 0 0 48 52 2 0 0 0 0 48104 1 0 0 0 0 49 55 1 0 0 0 0 49105 1 0 0 0 0 50 56 1 0 0 0 0 50106 1 0 0 0 0 51 57 2 0 0 0 0 51107 1 0 0 0 0 52 57 1 0 0 0 0 52108 1 0 0 0 0 53 58 1 0 0 0 0 53111 1 0 0 0 0 54 59 2 0 0 0 0 54112 1 0 0 0 0 55 56 2 0 0 0 0 55113 1 0 0 0 0 56114 1 0 0 0 0 57115 1 0 0 0 0 58 60 2 0 0 0 0 58116 1 0 0 0 0 59 60 1 0 0 0 0 59117 1 0 0 0 0 M END > 70689414 > 1 > 1470 > 8 > 7 > 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-1,4,18-trimethyl-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)-1,4,18-trimethyl-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)-1,4,18-trimethyl-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)-1,4,18-trimethyl-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)-1,4,18-trimethyl-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-1,4,18-trimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-triquinone > InChI=1S/C45H58N8O7/c1-27(2)39-45(60)53(5)38(24-29-13-7-6-8-14-29)44(59)52(4)28(3)40(55)49-36(23-30-18-20-32(54)21-19-30)42(57)50-37(25-31-26-47-34-16-10-9-15-33(31)34)43(58)48-35(41(56)51-39)17-11-12-22-46/h6-10,13-16,18-21,26-28,35-39,47,54H,11-12,17,22-25,46H2,1-5H3,(H,48,58)(H,49,55)(H,50,57)(H,51,56)/t28-,35-,36-,37+,38-,39-/m0/s1 > JOCSFFZMFPMZFX-GERVPSNRSA-N > 4.1 > 822.44284622 > C45H58N8O7 > 823.0 > CC1C(=O)NC(C(=O)NC(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)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)CC5=CC=C(C=C5)O > 219 > 822.44284622 > 0 > 60 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 14 44 8 14 45 8 16 17 6 18 24 5 19 21 5 22 29 5 30 41 6 32 39 5 35 40 8 35 44 8 36 47 8 36 48 8 40 45 8 40 49 8 45 50 8 46 53 8 46 54 8 47 51 8 48 52 8 49 55 8 50 56 8 51 57 8 52 57 8 53 58 8 54 59 8 55 56 8 58 60 8 59 60 8 $$$$