70692642 -OEChem-04262421132D 114119 0 1 0 0 0 0 0999 V2000 8.0622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4672 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5931 -2.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 -3.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 -3.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3001 -0.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4954 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9679 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6108 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9464 -0.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5893 -2.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2571 -1.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 -1.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -2.1662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0566 -2.9779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 -3.7666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 -4.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -4.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6034 -3.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3176 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7162 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9248 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9323 2.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4482 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7383 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0339 0.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7174 1.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1967 -2.3171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 4.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3605 0.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7819 -2.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8638 -1.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 5.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 28 2 0 0 0 0 4 30 2 0 0 0 0 38 5 1 6 0 0 0 5105 1 0 0 0 0 6 35 2 0 0 0 0 7 39 2 0 0 0 0 8 52 1 0 0 0 0 8114 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 10 69 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 11 73 1 0 0 0 0 12 26 1 0 0 0 0 12 35 1 0 0 0 0 12 81 1 0 0 0 0 13 30 1 0 0 0 0 13 33 1 0 0 0 0 13 82 1 0 0 0 0 14 32 1 0 0 0 0 14 39 1 0 0 0 0 14 85 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15101 1 0 0 0 0 16 54 1 0 0 0 0 16112 1 0 0 0 0 16113 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 61 1 6 0 0 0 18 19 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 19 20 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 1 0 0 0 23 68 1 0 0 0 0 24 29 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 27 1 1 0 0 0 25 30 1 0 0 0 0 25 72 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 6 0 0 0 26 74 1 0 0 0 0 27 37 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 29 41 2 0 0 0 0 29 42 1 0 0 0 0 31 36 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 34 1 1 0 0 0 32 35 1 0 0 0 0 32 79 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 80 1 6 0 0 0 34 40 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 36 43 1 0 0 0 0 36 45 2 0 0 0 0 37 47 2 0 0 0 0 37 48 1 0 0 0 0 38 49 1 0 0 0 0 38 86 1 0 0 0 0 40 44 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 50 1 0 0 0 0 41 89 1 0 0 0 0 42 51 2 0 0 0 0 42 90 1 0 0 0 0 43 46 1 0 0 0 0 43 53 2 0 0 0 0 44 54 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 45 93 1 0 0 0 0 46 55 2 0 0 0 0 47 56 1 0 0 0 0 47 94 1 0 0 0 0 48 57 2 0 0 0 0 48 95 1 0 0 0 0 49 96 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 50 52 2 0 0 0 0 50 99 1 0 0 0 0 51 52 1 0 0 0 0 51100 1 0 0 0 0 53 58 1 0 0 0 0 53102 1 0 0 0 0 54103 1 0 0 0 0 54104 1 0 0 0 0 55 60 1 0 0 0 0 55106 1 0 0 0 0 56 59 2 0 0 0 0 56107 1 0 0 0 0 57 59 1 0 0 0 0 57108 1 0 0 0 0 58 60 2 0 0 0 0 58109 1 0 0 0 0 59110 1 0 0 0 0 60111 1 0 0 0 0 M END > 70692642 > 1 > 1490 > 9 > 9 > 11 > AAADcfB//AAAAAAAAAAAAAAAAAAAAWLAAAAwYMAAAAAAAFgB9AAAHgAQCAAADDzhngY+xvPJkgCoAzV3VACCgCAxIiAI2aG+bJgKdvbCkbOUcAhm9hHY2AeYyeCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone > (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-15-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-hexone > (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone > (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone > (3S,6R,9S,12S,15S,18S)-9-(4-azanylbutyl)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-12-[(1R)-1-oxidanylethyl]-15-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone > (3S,6R,9S,12S,15S,18S)-9-(4-aminobutyl)-15-benzyl-3-(4-hydroxybenzyl)-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosane-2,5,8,11,14,17-triquinone > InChI=1S/C44H54N8O8/c1-26(53)38-43(59)47-33(14-7-8-20-45)39(55)48-35(24-29-25-46-32-13-6-5-12-31(29)32)40(56)50-36(23-28-16-18-30(54)19-17-28)44(60)52-21-9-15-37(52)42(58)49-34(41(57)51-38)22-27-10-3-2-4-11-27/h2-6,10-13,16-19,25-26,33-38,46,53-54H,7-9,14-15,20-24,45H2,1H3,(H,47,59)(H,48,55)(H,49,58)(H,50,56)(H,51,57)/t26-,33+,34+,35-,36+,37+,38+/m1/s1 > JVHHRGNQHDEURZ-RXYCCRQDSA-N > 3 > 822.40646071 > C44H54N8O8 > 822.9 > CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)O > C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCCCN)O > 248 > 822.40646071 > 0 > 60 > 7 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 15 45 8 15 46 8 17 61 6 23 24 5 25 27 5 26 31 6 29 41 8 29 42 8 32 34 5 33 80 6 36 43 8 36 45 8 37 47 8 37 48 8 41 50 8 42 51 8 43 46 8 43 53 8 46 55 8 47 56 8 48 57 8 38 5 6 50 52 8 51 52 8 53 58 8 55 60 8 56 59 8 57 59 8 58 60 8 $$$$