Mrv1652307042107133D 82 86 0 0 0 0 999 V2000 10.4311 5.6150 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7348 4.2999 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0341 3.1892 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1547 2.5326 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9106 3.2566 -2.9949 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.3813 1.3471 -0.8020 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0028 1.6384 -0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6615 0.9078 0.5719 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6399 1.6539 1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2680 2.7012 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5290 3.5792 2.0139 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.3127 0.8244 1.3155 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7826 -0.4492 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 -0.7783 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 0.0402 1.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -2.0177 0.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 -2.4632 0.1726 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8511 -2.5921 1.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7284 -1.4499 2.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -3.2191 1.2120 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6371 -2.3672 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6342 -2.8434 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -3.5457 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -3.8380 -2.1185 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -4.0545 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 -3.8553 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 -4.4561 -0.9123 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1504 -5.8305 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -3.8205 -2.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5925 -2.4837 -1.7837 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7557 -1.3652 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 -1.4276 -1.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 -0.0605 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7347 1.0349 -1.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5614 2.0925 -1.0935 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8262 1.6020 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7434 1.5102 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5642 2.0924 1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3629 1.9008 3.5418 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.6515 2.9228 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5431 3.5513 2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3522 4.9424 2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7612 3.0565 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2146 4.1620 -0.7732 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.8870 2.4683 -1.1449 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7565 1.7146 -2.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8491 0.2092 -1.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9496 -3.1352 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -2.6323 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 -1.6536 2.6347 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.7704 -1.1478 0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9622 -0.5061 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0905 6.3659 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6398 5.6344 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3621 5.7748 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6609 0.5135 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 2.6198 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8423 1.3140 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 0.7937 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 1.6977 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6726 -2.6595 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -1.7368 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -3.4732 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -3.3605 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -0.8895 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -4.0983 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 -3.5452 2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 -4.6074 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 -4.4605 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 -6.3290 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 -4.4300 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -3.9121 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6693 -2.3027 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9399 0.9125 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4484 5.5405 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0864 5.3172 2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3044 5.1215 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4837 3.2521 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4156 1.2227 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2748 0.3444 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3665 -0.5141 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 -2.9582 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 36 35 1 6 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 36 47 1 0 0 0 0 26 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 13 51 2 0 0 0 0 51 52 1 0 0 0 0 10 3 1 0 0 0 0 49 22 1 0 0 0 0 8 52 1 6 0 0 0 47 33 1 0 0 0 0 45 36 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 6 56 1 6 0 0 0 7 57 1 0 0 0 0 9 58 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 64 1 1 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 25 68 1 0 0 0 0 27 69 1 1 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 37 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 45 78 1 6 0 0 0 46 79 1 0 0 0 0 47 80 1 0 0 0 0 47 81 1 0 0 0 0 48 82 1 0 0 0 0 M END > NP0016166 > NP-MRD > [H]O[C@@]([H])(C1=C([H])C(Br)=C(OC([H])([H])[C@]([H])(O[H])C([H])([H])N([H])C(=O)C2=NO[C@]3(C([H])=C(Br)C(OC([H])([H])[H])=C(Br)[C@]3([H])O[H])C2([H])[H])C(Br)=C1[H])C([H])([H])N([H])C(=O)C1=NO[C@]2(C([H])=C(Br)C(OC([H])([H])[H])=C(Br)[C@]2([H])O[H])C1([H])[H] > InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13-,20-,26+,27+,30-,31-/m1/s1 > TURTULDFIIAPTC-CJQKJACMSA-N > C31H30Br6N4O11 > 1114.022 > 1107.701136 > 13 > 82 > 85.67053371617601 > 0 > 6 > 0 > 0 > (5S,10R)-7,9-dibromo-N-[(2R)-3-{2,6-dibromo-4-[(1S)-2-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide > 4.20 > 2.250951283666667 > -4.98 > 1 > 5 > 0 > 12.031079600289937 > 11.581803253390206 > -0.4038041132391216 > 209.98999999999998 > 210.38799999999995 > 12 > 0 > 1.17e-02 g/l > (5S,10R)-7,9-dibromo-N-[(2R)-3-{2,6-dibromo-4-[(1S)-2-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide > 0 > NP0016166 > Fistularin-3 $$$$