CDK 1030232202 63 69 0 0 0 0 0 0 0 0999 V2000 2.1434 3.3000 0.0000 O 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 3.5724 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.9500 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 2.8579 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 4.5375 0.0000 C 0 0 0 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 3.5724 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 6.1875 0.0000 O 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 5.0013 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 5.7750 0.0000 C 0 0 0 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 3.5724 0.0000 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 5.7158 1.2375 0.0000 C 0 0 1 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 4.2868 -0.4125 0.0000 C 0 0 0 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 6.4302 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.2375 0.0000 C 0 0 0 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 6.4302 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.4125 0.0000 C 0 0 2 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 5.7158 -1.2375 0.0000 C 0 0 1 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 7.1447 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 O 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 6.4302 -1.6500 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 7.8592 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.8875 0.0000 C 0 0 2 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 9.2881 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -4.9500 0.0000 O 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 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 23 16 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 28 22 1 0 0 0 0 23 29 1 6 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 28 32 1 1 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 36 32 1 1 0 0 0 37 35 1 6 0 0 0 36 38 1 0 0 0 0 39 36 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 42 38 1 0 0 0 0 39 43 1 6 0 0 0 44 39 1 0 0 0 0 40 45 2 0 0 0 0 40 46 1 0 0 0 0 41 47 1 0 0 0 0 48 42 1 0 0 0 0 42 49 1 1 0 0 0 44 50 1 1 0 0 0 48 51 1 1 0 0 0 52 50 1 1 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 55 52 1 0 0 0 0 56 54 1 0 0 0 0 55 57 1 6 0 0 0 58 55 1 0 0 0 0 59 56 1 0 0 0 0 56 60 1 1 0 0 0 58 61 1 1 0 0 0 59 62 1 1 0 0 0 60 63 1 0 0 0 0 7 11 1 0 0 0 0 12 16 1 0 0 0 0 14 19 1 0 0 0 0 23 28 1 0 0 0 0 27 30 1 0 0 0 0 44 48 1 0 0 0 0 58 59 1 0 0 0 0 M END > CHEBI:221165 > Pradimicin FL > 2 > (2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid > C41H46N2O20 > 886.813 > 886.26439 > 0 > O=C1C2=C(O)C=3C4=C(O)C(=C(C)C=C4[C@H](O[C@@H]5O[C@@H]([C@H](NC)[C@@H]([C@H]5O)O[C@@H]6O[C@@H]([C@H](O)[C@@H]([C@H]6O)O)CO)C)[C@H](C3C=C2C(=O)C7=C1C=C(OC)C=C7O)O)C(=O)N[C@H](C(=O)O)CO > InChI=1S/C41H46N2O20/c1-11-5-17-24(31(51)21(11)38(56)43-18(9-44)39(57)58)23-15(8-16-25(32(23)52)28(48)14-6-13(59-4)7-19(46)22(14)27(16)47)29(49)36(17)62-41-35(55)37(26(42-3)12(2)60-41)63-40-34(54)33(53)30(50)20(10-45)61-40/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-55H,9-10H2,1-4H3,(H,43,56)(H,57,58)/t12-,18+,20-,26+,29+,30+,33+,34-,35-,36+,37+,40+,41+/m1/s1 > OCMFGTQYTXVJRJ-SUZGDMLVSA-N $$$$