CDK 1030232201 91 97 0 0 0 0 0 0 0 0999 V2000 0.0000 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 0.8488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5423 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -0.1728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 -0.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -0.4998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 0.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 -1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 -1.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7127 1.0130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -1.7962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 -1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 0.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -0.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -1.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -1.3057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 -2.0201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -1.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8323 -2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6128 -3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 -2.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5313 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8873 -6.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0433 -5.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8382 -2.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -3.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -4.1250 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 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 8 5 1 0 0 0 0 5 9 1 1 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 6 0 0 0 8 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 24 20 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 1 0 0 0 25 31 2 0 0 0 0 32 25 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 32 41 1 0 0 0 0 34 42 2 0 0 0 0 34 43 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 38 46 1 0 0 0 0 47 41 1 0 0 0 0 43 48 1 0 0 0 0 44 49 2 0 0 0 0 44 50 1 0 0 0 0 47 51 1 6 0 0 0 49 52 1 0 0 0 0 50 53 1 0 0 0 0 50 54 2 0 0 0 0 52 55 2 0 0 0 0 52 56 1 0 0 0 0 53 57 2 0 0 0 0 53 58 1 0 0 0 0 59 58 1 1 0 0 0 59 60 1 0 0 0 0 61 59 1 0 0 0 0 60 62 2 0 0 0 0 60 63 1 0 0 0 0 61 64 1 0 0 0 0 61 65 1 1 0 0 0 66 63 1 0 0 0 0 64 67 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 6 0 0 0 67 70 2 0 0 0 0 71 67 1 0 0 0 0 68 72 2 0 0 0 0 68 73 1 0 0 0 0 69 74 1 0 0 0 0 69 75 1 0 0 0 0 71 76 1 0 0 0 0 71 77 1 6 0 0 0 78 73 1 6 0 0 0 73 79 1 0 0 0 0 76 80 1 0 0 0 0 76 81 1 0 0 0 0 77 82 1 0 0 0 0 77 83 1 0 0 0 0 78 84 1 0 0 0 0 78 85 1 0 0 0 0 79 86 1 0 0 0 0 80 87 2 0 0 0 0 80 88 1 0 0 0 0 84 89 2 0 0 0 0 84 90 1 0 0 0 0 90 91 1 0 0 0 0 32 38 1 6 0 0 0 36 43 2 0 0 0 0 45 49 1 0 0 0 0 46 47 1 0 0 0 0 54 55 1 0 0 0 0 85 86 1 0 0 0 0 88 90 1 0 0 0 0 M END > CHEBI:211226 > Actinomycin X0delta > 2 > 2-amino-1-N-[(3R,6S,7R,10S,16S,18S)-18-hydroxy-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-9-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide > C62H86N12O17 > 1271.437 > 1270.62339 > 0 > O=C1O[C@@H]([C@H](NC(=O)C2=C(N)C(=O)C(C)=C3C2=NC4=C(C(=CC=C4C(=O)N[C@@H]5C(=O)N[C@@H](C(=O)N6[C@H](C(=O)N(C)CC(N([C@H](C(O[C@@H]5C)=O)C(C)C)C)=O)CCC6)C(C)C)C)O3)C(=O)N[C@@H](C(=O)N7C[C@H](C[C@H]7C(N(CC(N([C@H]1C(C)C)C)=O)C)=O)O)C(C)C)C > InChI=1S/C62H86N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-34,36-37,42-45,48-49,75H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)/t32-,33-,34+,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1 > NHBSPDCGDJCFKE-XHQLAZNSSA-N $$$$