Mrv1652306192121513D 90 93 0 0 0 0 999 V2000 4.0362 -4.5267 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -4.1791 0.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2755 -4.3558 -1.4660 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0640 -3.3528 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 -4.2814 -1.7940 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2059 -2.8775 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -1.9021 -2.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -2.8017 -0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 -1.5659 0.4954 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4599 -1.6439 2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -2.6188 2.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -0.6075 2.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -0.5672 4.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2850 0.6072 4.3483 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0915 1.5372 3.1486 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0997 2.3212 3.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 3.5840 2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 4.5707 3.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 5.8287 3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 6.0855 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 7.2836 1.1451 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 8.1746 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 5.0772 1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 3.8552 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 5.2804 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 4.4614 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 3.2538 -1.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 2.7509 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 3.3901 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 1.2446 -0.9266 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5581 1.0326 -2.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0023 1.0409 -1.7330 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9191 0.3243 -0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5860 0.6097 0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 0.1828 1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 -0.4865 2.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 0.5660 1.9693 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2209 -1.2743 0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6206 0.1448 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -2.2865 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 -5.3394 -1.1506 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.4549 -5.3421 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -6.6856 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 -3.8312 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -5.5426 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 -4.4705 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -4.8186 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 -3.1455 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -5.3443 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -3.4289 -3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -3.5492 -2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 -2.3230 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 -4.3688 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -3.6707 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -0.7792 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -1.5151 4.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 -0.4152 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 1.0749 5.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 0.2630 4.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 2.1722 3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 4.3613 4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 6.5818 3.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 7.6841 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 8.6085 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 8.9940 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 3.0898 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 6.2146 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 4.7523 -2.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 2.7105 -2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 0.7518 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 0.0507 -2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 1.7888 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6887 0.5521 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 2.0735 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 -0.7605 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 0.6633 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 0.9776 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 -1.3319 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 0.2867 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 0.3592 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 0.8852 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -2.2032 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -3.3136 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -2.1141 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9525 -4.3731 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 -5.5984 -2.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -6.0683 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -6.7971 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -7.4381 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -6.9373 -2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 31 30 1 0 0 0 0 17 16 1 0 0 0 0 15 16 1 0 0 0 0 15 14 1 0 0 0 0 37 35 1 0 0 0 0 35 34 1 0 0 0 0 18 17 2 0 0 0 0 35 36 2 0 0 0 0 30 34 1 0 0 0 0 12 10 1 0 0 0 0 17 24 1 0 0 0 0 10 9 1 0 0 0 0 10 11 2 0 0 0 0 24 23 2 0 0 0 0 9 8 1 0 0 0 0 34 33 1 0 0 0 0 8 6 1 0 0 0 0 23 20 1 0 0 0 0 6 5 1 0 0 0 0 33 32 1 0 0 0 0 6 7 2 0 0 0 0 20 19 2 0 0 0 0 5 41 1 0 0 0 0 19 18 1 0 0 0 0 41 42 1 0 0 0 0 32 31 1 0 0 0 0 5 3 1 0 0 0 0 23 25 1 0 0 0 0 3 4 1 0 0 0 0 14 13 1 0 0 0 0 3 2 1 0 0 0 0 25 26 2 0 0 0 0 2 1 1 0 0 0 0 13 12 1 0 0 0 0 30 70 1 6 0 0 0 26 27 1 0 0 0 0 20 21 1 0 0 0 0 12 37 1 0 0 0 0 21 22 1 0 0 0 0 27 28 1 0 0 0 0 9 38 1 0 0 0 0 28 30 1 0 0 0 0 41 43 1 0 0 0 0 37 15 1 0 0 0 0 38 39 1 0 0 0 0 28 29 2 0 0 0 0 38 40 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 15 60 1 6 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 37 77 1 6 0 0 0 18 61 1 0 0 0 0 24 66 1 0 0 0 0 19 62 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 9 55 1 6 0 0 0 8 54 1 0 0 0 0 5 53 1 6 0 0 0 42 85 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 3 49 1 6 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 38 78 1 6 0 0 0 43 88 1 0 0 0 0 43 89 1 0 0 0 0 43 90 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 M END > NP0027804 > 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])(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C32H47N5O6/c1-8-20(4)27(35(5)6)30(39)34-26(19(2)3)31(40)37-17-14-25-28(37)32(41)36-16-9-10-23(36)29(38)33-15-13-21-18-22(43-25)11-12-24(21)42-7/h11-13,15,18-20,23,25-28H,8-10,14,16-17H2,1-7H3,(H,33,38)(H,34,39)/b15-13-/t20-,23+,25-,26-,27+,28-/m0/s1 > WZTRZZDWKVELNU-WDYSXMORSA-N > C32H47N5O6 > 597.757 > 597.352634253 > 7 > 90 > 64.51497735389223 > 1 > 2 > 0 > 0 > (2R,3S)-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]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide > 2.82 > 1.9723340309999973 > -3.61 > 1 > 4 > 1 > 13.16820070383315 > 12.28889369943854 > 8.055066244611345 > 120.52 > 162.59180000000003 > 8 > 0 > 1.48e-01 g/l > (2R,3S)-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]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide > 0 > NP0027804 > ziziphine Q $$$$