Mrv1652306192121513D 93 96 0 0 0 0 999 V2000 4.4043 -1.4458 3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -0.4341 3.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3849 -0.0686 4.2428 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0977 0.8103 5.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 0.5236 3.8129 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1829 -0.5250 2.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -1.7297 2.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 0.0277 2.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 -0.6964 1.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1675 -0.5556 1.6682 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1186 -1.2709 0.6869 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8757 -2.7796 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5714 -0.9961 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 -0.0325 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 1.0372 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -0.5888 -0.7785 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -1.7374 -0.4362 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3911 -1.9715 -1.6438 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5414 -0.5760 -2.2547 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6005 0.0982 -1.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 1.0728 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 0.7555 -3.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 1.7486 -4.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 3.0362 -4.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 3.9818 -4.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 3.9130 -6.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 3.3657 -3.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 2.3802 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 4.7086 -3.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 5.0417 -2.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 4.2467 -3.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 3.0327 -3.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 2.5756 -4.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 2.3100 -3.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5097 2.9221 -4.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5526 2.0732 -5.4738 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2229 0.6811 -4.9619 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3583 0.8967 -3.8156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -0.1776 -3.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -1.3324 -3.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 0.0812 -1.9858 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8813 1.8495 3.1404 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7434 2.0556 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 2.9840 4.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 -1.7114 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 -1.0418 4.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 -2.3640 3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 0.4547 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 -0.8615 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 -1.0086 4.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 0.2525 5.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 1.6870 4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4038 1.1481 6.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 0.5938 4.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 1.0456 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 -1.7490 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -0.9416 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 0.5094 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 -0.8633 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -3.2688 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -3.0093 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 -3.2299 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 -1.4620 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7763 0.0797 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 -1.3900 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -2.6082 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 -1.4767 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -2.6437 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 -2.4241 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.6582 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5429 -0.2577 -3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 1.5162 -4.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 4.6810 -6.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.9406 -6.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 4.1224 -5.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 2.6159 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 5.5012 -2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 6.0843 -2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 4.6567 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 2.4012 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 3.9861 -4.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 2.7913 -3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 2.4103 -6.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 2.1158 -5.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 0.1614 -4.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 0.0588 -5.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 1.1445 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 2.9155 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 1.2005 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 2.2622 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 3.1621 4.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 3.8979 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 2.8501 4.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 0 0 0 19 20 1 0 0 0 0 19 18 1 0 0 0 0 41 39 1 0 0 0 0 39 38 1 0 0 0 0 22 21 2 0 0 0 0 39 40 2 0 0 0 0 34 38 1 0 0 0 0 16 14 1 0 0 0 0 21 28 1 0 0 0 0 14 9 1 0 0 0 0 14 15 2 0 0 0 0 28 27 2 0 0 0 0 9 8 1 0 0 0 0 38 37 1 0 0 0 0 8 6 1 0 0 0 0 27 24 1 0 0 0 0 6 5 1 0 0 0 0 37 36 1 0 0 0 0 6 7 2 0 0 0 0 24 23 2 0 0 0 0 5 42 1 0 0 0 0 23 22 1 0 0 0 0 42 43 1 0 0 0 0 36 35 1 0 0 0 0 5 3 1 0 0 0 0 27 29 1 0 0 0 0 3 4 1 0 0 0 0 18 17 1 0 0 0 0 3 2 1 0 0 0 0 29 30 2 0 0 0 0 2 1 1 0 0 0 0 17 16 1 0 0 0 0 34 80 1 1 0 0 0 30 31 1 0 0 0 0 24 25 1 0 0 0 0 16 41 1 0 0 0 0 25 26 1 0 0 0 0 31 32 1 0 0 0 0 9 10 1 0 0 0 0 32 34 1 0 0 0 0 10 11 1 0 0 0 0 41 19 1 0 0 0 0 11 12 1 0 0 0 0 32 33 2 0 0 0 0 11 13 1 0 0 0 0 35 34 1 0 0 0 0 42 44 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 19 70 1 6 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 17 66 1 0 0 0 0 17 67 1 0 0 0 0 41 87 1 1 0 0 0 22 71 1 0 0 0 0 28 76 1 0 0 0 0 23 72 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 9 56 1 6 0 0 0 8 55 1 0 0 0 0 5 54 1 1 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 3 50 1 1 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 26 75 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 59 1 6 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 63 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 44 91 1 0 0 0 0 44 92 1 0 0 0 0 44 93 1 0 0 0 0 M END > NP0027803 > NP-MRD > [H]N(C(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])[C@]2([H])OC3=C([H])C([H])=C(OC([H])([H])[H])C(=C3[H])\C([H])=C([H])/N([H])C(=O)[C@]3([H])N(C(=O)[C@@]12[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C33H49N5O6/c1-8-21(4)28(36(5)6)31(40)35-24(18-20(2)3)32(41)38-17-14-27-29(38)33(42)37-16-9-10-25(37)30(39)34-15-13-22-19-23(44-27)11-12-26(22)43-7/h11-13,15,19-21,24-25,27-29H,8-10,14,16-18H2,1-7H3,(H,34,39)(H,35,40)/b15-13-/t21-,24+,25-,27+,28-,29+/m1/s1 > VAHCKYCWBHVBKK-KNSCKMHFSA-N > C33H49N5O6 > 611.784 > 611.368284318 > 7 > 93 > 66.17248887973327 > 1 > 2 > 0 > 0 > (2R,3R)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13R,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0^{3,7}.0^{9,13}]docosa-1(21),16,18(22),19-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide > 3.00 > 2.3389489659999976 > -3.74 > 1 > 4 > 1 > 13.178336141393203 > 12.340547343704444 > 8.055081427325444 > 120.52 > 167.26979999999998 > 9 > 0 > 1.11e-01 g/l > (2R,3R)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13R,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.0^{3,7}.0^{9,13}]docosa-1(21),16,18(22),19-tetraen-6-yl]-4-methyl-1-oxopentan-2-yl]-3-methylpentanamide > 0 > NP0027803 > ziziphine N $$$$