CDK 1029232201 93100 0 0 0 0 0 0 0 0999 V2000 1.0224 0.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 1.5578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 2.3826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8454 1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 3.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 2.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 -1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 3.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 3.9569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -1.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 -1.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0165 -1.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 5.7698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7193 -1.9252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -2.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 5.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 6.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 -2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0615 -3.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 4.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 5.0368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 6.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 7.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 -2.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 -1.9807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8244 5.1071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9206 4.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 7.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 7.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 -1.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 -2.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 5.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 4.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 8.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0468 8.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8894 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6101 -2.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0964 -3.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 4.8080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1255 6.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 3.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 4.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 9.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 9.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3376 -2.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5332 -0.8687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4289 6.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 5.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 9.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 9.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0599 -0.2337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1116 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 5.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 7.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 8.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 10.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 10.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4480 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8913 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9103 -1.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 4.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4334 5.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9943 8.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 8.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 9.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2116 0.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6817 1.2855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4697 -2.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4887 -1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 4.4241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7513 2.1075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4925 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2684 -2.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3937 3.7097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6503 4.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6539 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7659 0.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0299 1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1462 4.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4591 3.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8153 3.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2297 4.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 3 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 3 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 12 17 2 0 0 0 0 18 12 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 22 16 1 1 0 0 0 18 23 1 0 0 0 0 18 24 1 1 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 2 0 0 0 0 36 27 1 0 0 0 0 37 32 1 0 0 0 0 32 38 1 0 0 0 0 34 39 2 0 0 0 0 34 40 1 0 0 0 0 36 41 1 1 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 6 0 0 0 39 45 1 0 0 0 0 40 46 2 0 0 0 0 41 47 1 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 43 50 2 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 44 53 1 0 0 0 0 45 54 1 0 0 0 0 45 55 2 0 0 0 0 47 56 2 0 0 0 0 57 47 1 0 0 0 0 51 58 1 0 0 0 0 51 59 1 0 0 0 0 54 60 1 0 0 0 0 55 61 1 0 0 0 0 57 62 1 0 0 0 0 57 63 1 1 0 0 0 58 64 1 0 0 0 0 58 65 2 3 0 0 0 60 66 2 0 0 0 0 60 67 1 0 0 0 0 61 68 1 0 0 0 0 62 69 1 0 0 0 0 63 70 2 0 0 0 0 63 71 1 0 0 0 0 64 72 2 0 0 0 0 64 73 1 0 0 0 0 65 74 1 0 0 0 0 66 75 1 0 0 0 0 67 76 2 0 0 0 0 69 77 2 0 0 0 0 78 69 1 0 0 0 0 70 79 1 0 0 0 0 71 80 2 0 0 0 0 81 73 1 0 0 0 0 78 82 1 0 0 0 0 78 83 1 1 0 0 0 79 84 2 0 0 0 0 85 81 1 0 0 0 0 81 86 1 6 0 0 0 82 87 1 0 0 0 0 83 88 1 0 0 0 0 83 89 1 0 0 0 0 85 90 1 6 0 0 0 87 91 2 0 0 0 0 90 92 1 0 0 0 0 90 93 1 0 0 0 0 10 11 1 0 0 0 0 19 20 1 0 0 0 0 46 55 1 0 0 0 0 48 49 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 80 84 1 0 0 0 0 85 87 1 0 0 0 0 M END > CHEBI:203018 > Dityromycin > 2 > (1S,4S,13S,16S,22S,25S,28S,29R,47S)-28-(dimethylamino)-44-hydroxy-10-[2-hydroxy-1-(oxiran-2-yl)ethylidene]-40-methoxy-14,29,46,49-tetramethyl-22-phenyl-13,25,47-tri(propan-2-yl)-30,38-dioxa-2,8,11,14,20,23,26,46,49-nonazahexacyclo[30.12.5.234,37.139,43.04,8.016,20]dopentaconta-32,34(52),35,37(51),39,41,43(50)-heptaene-3,9,12,15,21,24,27,31,45,48-decone > C67H88N10O16 > 1289.495 > 1288.63798 > 0 > O=C1N2[C@H](C(=O)N[C@@H]3C(=O)N([C@H](C(=O)N(C(C(=O)O[C@@H]([C@H](N(C)C)C(N[C@H](C(N[C@H](C(N4[C@H](C(N([C@H](C(NC1=C(C5OC5)CO)=O)C(C)C)C)=O)CCC4)=O)C6=CC=CC=C6)=O)C(C)C)=O)C)=CC7=CC=C(OC=8C=C(C3O)C=CC8OC)C=C7)C)C(C)C)C)CCC2 > InChI=1S/C67H88N10O16/c1-35(2)50-59(81)69-51(40-19-15-14-16-20-40)64(86)77-30-18-22-45(77)62(84)74(11)54(36(3)4)60(82)70-52(43(33-78)49-34-91-49)65(87)76-29-17-21-44(76)58(80)71-53-57(79)41-25-28-47(90-13)48(32-41)93-42-26-23-39(24-27-42)31-46(67(89)92-38(7)56(72(8)9)61(83)68-50)73(10)66(88)55(37(5)6)75(12)63(53)85/h14-16,19-20,23-28,31-32,35-38,44-45,49-51,53-57,78-79H,17-18,21-22,29-30,33-34H2,1-13H3,(H,68,83)(H,69,81)(H,70,82)(H,71,80)/t38-,44+,45+,49?,50+,51+,53+,54+,55+,56+,57?/m1/s1 > RSUZULAECJTHIX-RBZOKQBQSA-N $$$$