Mrv1652306242119503D 70 75 0 0 0 0 999 V2000 -7.3871 2.3275 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9232 2.0642 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 2.5883 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 2.3444 2.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2268 2.8995 3.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 1.5670 1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 1.0344 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2632 1.2853 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 0.2243 -0.7415 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5004 0.8372 -1.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 0.3799 -3.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 1.2277 -4.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -0.9718 -3.8403 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4979 -1.8772 -3.4340 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1157 -1.5182 -3.4263 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0193 -2.0710 -2.0543 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1031 -1.2226 -1.1086 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9617 -0.2199 -0.5233 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 0.4249 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 1.2331 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 1.8206 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 2.5512 3.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 1.5663 2.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 2.1268 3.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 1.8722 3.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 1.0713 2.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 0.5133 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -0.3034 0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 -0.7317 0.5347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2614 -2.2476 0.6860 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2812 -2.8136 -0.2938 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6544 -2.8661 -1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 -1.9258 -0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3736 -2.4850 -1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0615 -0.5716 -0.8939 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8052 0.5392 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -0.3639 -0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 0.7711 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 0.1988 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -0.5329 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9161 1.5798 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6805 2.1199 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6228 3.3414 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 3.2031 2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 3.4695 4.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 0.8874 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 -0.7475 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -0.9193 -4.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1154 -1.5019 -2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -2.8058 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -0.6589 -3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 -2.2176 -4.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -3.0950 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 -2.2895 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -0.8523 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -2.0047 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 2.7567 4.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 2.3141 4.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 0.8664 2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -0.3074 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 -2.6812 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -2.4854 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 -3.8361 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 -3.0978 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0123 -1.8248 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0018 -1.8487 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3416 -0.5313 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 0.3639 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 1.4814 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8761 0.5751 -0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 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 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 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 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 27 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 8 2 1 0 0 0 0 18 9 1 0 0 0 0 39 19 1 0 0 0 0 20 6 1 0 0 0 0 38 23 1 0 0 0 0 37 29 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 5 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 6 0 0 0 13 48 1 6 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 29 60 1 1 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 1 0 0 0 32 64 1 0 0 0 0 33 65 1 1 0 0 0 34 66 1 0 0 0 0 35 67 1 6 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > NP0013831 > NP-MRD > [H]OC1=C2C(=C([H])C(=C1[H])C([H])([H])[H])[C@@]1([H])OC(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N1C1=C2C(=O)C2=C([H])C([H])=C([H])C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])=C2C1=O > InChI=1S/C29H30N2O9/c1-12-9-15-21(17(32)10-12)23-24(31-8-4-6-16(30)29(37)40-28(15)31)27(36)22-14(26(23)35)5-3-7-19(22)39-20-11-18(33)25(34)13(2)38-20/h3,5,7,9-10,13,16,18,20,25,28,32-34H,4,6,8,11,30H2,1-2H3/t13-,16+,18+,20-,25-,28+/m0/s1 > IIPQGVAAEKTISP-UHFFFAOYSA-N > C29H30N2O9 > 550.564 > 550.195130554 > 10 > 70 > 57.819348887300535 > 1 > 4 > 0 > 0 > (8R,11R)-11-amino-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-5-methyl-9-oxa-15-azapentacyclo[14.8.0.0^{2,7}.0^{8,15}.0^{18,23}]tetracosa-1(16),2,4,6,18,20,22-heptaene-10,17,24-trione > 1.55 > 1.675892936476332 > -2.98 > 0 > 6 > 1 > 13.069060561879201 > 8.212057325235957 > 6.967181999651294 > 168.84999999999997 > 141.80450000000002 > 2 > 0 > 5.73e-01 g/l > (8R,11R)-11-amino-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-5-methyl-9-oxa-15-azapentacyclo[14.8.0.0^{2,7}.0^{8,15}.0^{18,23}]tetracosa-1(16),2,4,6,18,20,22-heptaene-10,17,24-trione > 0 > NP0013831 > Jadomycin Oct $$$$