CDK 1030232203 91 96 0 0 0 0 0 0 0 0999 V2000 7.1447 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 4.5375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 4.9500 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 4.2869 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 3.3877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 2.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 2.5463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 1.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2469 2.0559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0013 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0500 1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 2.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 2.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 1.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3617 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9755 0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5406 3.1286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6322 2.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0161 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 0.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 1.9230 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 7.8592 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 0.8250 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 5.7158 -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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 0.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 1 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 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 N 0 0 0 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 0.7144 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7536 -0.0770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0862 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 1.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 0.9850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 2.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 1.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 2.8538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 3.1088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2244 3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 3.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 2.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 1.7498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 4.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 4.1707 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 1 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 6 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 29 36 2 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 2 0 0 0 0 34 42 1 0 0 0 0 34 43 2 0 0 0 0 37 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 41 47 1 0 0 0 0 43 48 1 0 0 0 0 46 49 2 0 0 0 0 47 50 2 0 0 0 0 47 51 1 0 0 0 0 49 52 1 0 0 0 0 49 53 1 0 0 0 0 50 54 1 0 0 0 0 51 55 2 0 0 0 0 51 56 1 0 0 0 0 52 57 2 0 0 0 0 58 56 1 1 0 0 0 58 59 1 0 0 0 0 60 58 1 0 0 0 0 59 61 2 0 0 0 0 59 62 1 0 0 0 0 60 63 1 6 0 0 0 60 64 1 0 0 0 0 65 62 1 6 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 66 68 2 0 0 0 0 66 69 1 0 0 0 0 67 70 1 0 0 0 0 67 71 1 0 0 0 0 72 69 1 0 0 0 0 69 73 1 0 0 0 0 72 74 1 6 0 0 0 72 75 1 0 0 0 0 73 76 1 0 0 0 0 74 77 2 0 0 0 0 74 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 79 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 84 83 1 6 0 0 0 83 85 1 0 0 0 0 84 86 1 0 0 0 0 84 87 1 0 0 0 0 86 88 2 0 0 0 0 86 89 1 0 0 0 0 87 90 1 0 0 0 0 87 91 1 0 0 0 0 32 37 1 6 0 0 0 35 43 1 0 0 0 0 42 46 1 0 0 0 0 44 45 1 0 0 0 0 50 52 1 0 0 0 0 75 76 1 0 0 0 0 M END > CHEBI:224057 > Actinomycin monolactone > 2 > (2S)-2-[[2-[[(2R)-1-[(2R)-2-[[(2R,3S)-2-[[2-amino-4,6-dimethyl-3-oxo-9-[[(3R,6R,7S,10S,16R)-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]carbamoyl]phenoxazine-1-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoic acid > C62H88N12O17 > 1273.453 > 1272.63904 > 0 > O=C1O[C@H]([C@@H](NC(=O)C2=C3N=C4C(=C(C(=O)C(=C4C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N5[C@@H](C(=O)N(CC(=O)N([C@H](C(=O)O)C(C)C)C)C)CCC5)C(C)C)[C@@H](O)C)N)C)OC3=C(C)C=C2)C(=O)N[C@@H](C(=O)N6CCC[C@@H]6C(N(CC(N([C@H]1C(C)C)C)=O)C)=O)C(C)C)C > InChI=1S/C62H88N12O17/c1-27(2)42(59(85)73-23-17-19-36(73)57(83)69(13)25-38(76)71(15)48(29(5)6)61(87)88)65-55(81)44(33(11)75)67-54(80)40-41(63)50(78)32(10)52-47(40)64-46-35(22-21-31(9)51(46)91-52)53(79)68-45-34(12)90-62(89)49(30(7)8)72(16)39(77)26-70(14)58(84)37-20-18-24-74(37)60(86)43(28(3)4)66-56(45)82/h21-22,27-30,33-34,36-37,42-45,48-49,75H,17-20,23-26,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,80)(H,68,79)(H,87,88)/t33-,34-,36+,37+,42+,43+,44+,45+,48-,49-/m0/s1 > RWUXYUFLKBITPJ-LMYCQPCQSA-N $$$$