Mrv1652307012119513D 159171 0 0 0 0 999 V2000 15.8909 4.8394 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3660 5.4407 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1721 5.0407 -0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3634 3.9799 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6783 3.2497 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0974 3.6848 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7224 4.4287 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2232 3.7015 1.7436 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1804 2.5153 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 1.5014 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0674 1.3450 0.8974 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0911 0.3915 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2575 -0.4353 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4567 -0.2651 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3855 0.6845 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5540 0.8110 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 -1.5346 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1676 -1.5876 -1.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 -2.6296 -1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -3.7201 -2.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 -3.1334 -1.4787 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -2.6526 -2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 -2.6485 -3.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 -2.6765 -1.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -3.7228 -0.6316 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9529 -5.0933 -0.9148 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1683 -6.1530 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 -5.3319 -2.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4601 -3.3708 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -3.1220 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -3.2581 1.7744 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 -3.7778 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -4.3288 3.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 -4.3643 4.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 -4.8949 3.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -6.3321 3.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 -3.8068 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 -3.2750 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -3.3677 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3042 -4.1143 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 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0 0 0 0 0 -4.5944 4.1311 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 5.3649 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 6.4868 -1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 6.3872 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 5.1542 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 4.8446 0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 5.8043 0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6936 3.1501 -1.2908 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6720 2.4270 -2.4926 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0962 1.1212 -2.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 0.6697 -3.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 0.2299 -1.4975 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9926 -1.0359 -1.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0311 -1.2166 -0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3399 -1.5037 -1.4236 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2355 -2.2901 -0.5237 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0346 -3.7842 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5509 -1.9152 -0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8048 -0.7830 -0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1297 0.4187 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7140 -0.6033 0.9221 N 0 0 1 0 0 0 0 0 0 0 0 0 -10.2171 -0.1868 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0841 -1.8927 0.9338 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6346 -1.8794 1.3514 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1946 -0.6114 2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8292 -2.1957 0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 0.4612 -1.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3430 0.6857 -0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 1.6533 0.5147 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7213 0.9358 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 0.7782 1.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 0.4826 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 0.3409 2.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 0.6491 3.4123 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3065 2.7428 -0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1226 6.6068 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3156 7.0210 -0.7928 N 0 0 0 0 0 0 0 0 0 0 0 0 15.6580 7.2032 0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8549 5.2564 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5239 3.9982 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8484 5.6197 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2426 5.2718 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 -0.8853 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7391 0.2309 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 -4.6994 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -1.7766 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 -3.7964 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 -5.1740 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 -5.9751 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -6.2612 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -7.1380 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -5.1758 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -2.5978 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -4.3288 3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -5.3438 4.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -3.5720 5.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -6.7732 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -6.7153 4.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 -6.7153 3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -4.3586 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -1.8054 -3.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 0.2551 -3.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 1.8786 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 -0.6872 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 1.5056 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8753 3.3566 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 2.6598 2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 5.4669 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 7.4284 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 7.2000 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 6.6659 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7064 3.7131 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9274 2.5810 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 0.6820 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2042 -0.2707 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7959 -0.5783 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0735 -2.1581 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4832 -4.1146 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0367 -4.2604 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4857 -4.0782 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7126 -1.0166 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4921 1.2857 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1075 0.1247 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1860 0.7738 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2765 -0.4932 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2414 0.9415 2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6542 -0.5739 3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6801 -2.5903 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4865 -2.7198 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7752 0.2777 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1379 -0.4134 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0640 -0.7359 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 1.5553 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 1.6223 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 1.2189 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9062 0.1059 3.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2440 6.7524 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3681 7.6094 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 2 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 19 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 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 32 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 62 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 1 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 85 87 1 0 0 0 0 73 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 54 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 9 96 2 0 0 0 0 2 97 1 0 0 0 0 97 98 1 0 0 0 0 97 99 2 0 0 0 0 96 6 1 0 0 0 0 15 10 1 0 0 0 0 21 17 1 0 0 0 0 41 37 1 0 0 0 0 88 45 1 0 0 0 0 95 91 1 0 0 0 0 93 12 1 0 0 0 0 50 46 1 0 0 0 0 67 59 1 0 0 0 0 87 75 1 0 0 0 0 90 60 1 0 0 0 0 66 61 1 0 0 0 0 84 77 1 0 0 0 0 1100 1 0 0 0 0 1101 1 0 0 0 0 3102 1 0 0 0 0 7103 1 0 0 0 0 14104 1 0 0 0 0 16105 1 0 0 0 0 20106 1 0 0 0 0 24107 1 0 0 0 0 25108 1 6 0 0 0 26109 1 6 0 0 0 27110 1 0 0 0 0 27111 1 0 0 0 0 27112 1 0 0 0 0 28113 1 0 0 0 0 31114 1 0 0 0 0 34115 1 0 0 0 0 34116 1 0 0 0 0 34117 1 0 0 0 0 36118 1 0 0 0 0 36119 1 0 0 0 0 36120 1 0 0 0 0 40121 1 0 0 0 0 44122 1 0 0 0 0 45123 1 6 0 0 0 49124 1 0 0 0 0 53125 1 0 0 0 0 54126 1 6 0 0 0 55127 1 0 0 0 0 55128 1 0 0 0 0 63129 1 0 0 0 0 64130 1 0 0 0 0 65131 1 0 0 0 0 68132 1 0 0 0 0 69133 1 0 0 0 0 69134 1 0 0 0 0 73135 1 1 0 0 0 75136 1 1 0 0 0 76137 1 0 0 0 0 76138 1 0 0 0 0 78139 1 0 0 0 0 78140 1 0 0 0 0 78141 1 0 0 0 0 80142 1 1 0 0 0 81143 1 0 0 0 0 81144 1 0 0 0 0 81145 1 0 0 0 0 83146 1 0 0 0 0 83147 1 0 0 0 0 83148 1 0 0 0 0 84149 1 1 0 0 0 85150 1 1 0 0 0 86151 1 0 0 0 0 86152 1 0 0 0 0 86153 1 0 0 0 0 88154 1 6 0 0 0 90155 1 0 0 0 0 90156 1 0 0 0 0 94157 1 0 0 0 0 98158 1 0 0 0 0 98159 1 0 0 0 0 M END > NP0007340 > NP-MRD > [H]ON1C2=C([H])C([H])=C([H])C3=C2C2=C1C(=O)OC([H])([H])[C@]1([H])N([H])C(=O)C4=C([H])SC(=N4)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])SC(=N4)C4=C(N=C(C5=NC(=C([H])S5)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C(O[H])=C4[H])C4=C([H])SC1=N4)[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]([H])(OC2([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]2([H])N(C([H])([H])[H])[C@]([H])(O[C@@]2(C([H])([H])[H])C1([H])[H])C([H])([H])[H])C(=O)OC3([H])[H] > InChI=1S/C62H60N14O18S5/c1-22(49(63)79)64-50(80)32-19-98-58(69-32)43-37(78)12-28-42(71-43)31-17-96-56(66-31)30-16-91-60(85)45-29-15-89-46(47(61(86)90-14-27-10-9-11-36(39(27)29)76(45)87)93-38-13-62(6)48(25(4)92-38)75(7)26(5)94-62)44(59-70-33(20-99-59)51(81)65-30)74-53(83)35-21-97-57(68-35)41(24(3)88-8)73-54(84)40(23(2)77)72-52(82)34-18-95-55(28)67-34/h9-12,17-21,23,25-26,30,38,40,44,46-48,77-78,87H,1,13-16H2,2-8H3,(H2,63,79)(H,64,80)(H,65,81)(H,72,82)(H,73,84)(H,74,83)/b41-24+/t23-,25+,26-,30+,38+,40+,44+,46+,47+,48-,62+/m1/s1 > LPGAAUZJQIRAAG-CAYKKMKNSA-N > C62H60N14O18S5 > 1449.54 > 1448.281357018 > 23 > 159 > 145.75804649443177 > 0 > 9 > 0 > 0 > 2-({2-[(1S,18S,21E,28S,30S)-30-{[(2R,3aR,4S,6S,7aS)-2,3,4,7a-tetramethyl-hexahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide > 3.41 > 1.8323969040909347 > -5.34 > 1 > 13 > 0 > 10.088870949376092 > 7.713285078277987 > 6.029018401396202 > 433.5400000000001 > 372.4774 > 8 > 0 > 6.62e-03 g/l > 2-({2-[(1S,18S,21E,28S,30S)-30-{[(2R,3aR,4S,6S,7aS)-2,3,4,7a-tetramethyl-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy}-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide > 0 > NP0007340 > Thiazomycin A $$$$