11966140 -OEChem-05201304302D 112114 0 1 0 0 0 0 0999 V2000 8.2298 6.2602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.4539 -2.9201 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 18.2036 -2.0777 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 16.9185 -0.9165 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 19.2070 -4.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5567 -3.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5530 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5110 -3.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3511 -1.9254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4486 -2.8173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8963 -1.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4592 -3.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9407 -0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2521 -2.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1552 -1.7703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0073 -0.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1281 0.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7089 -1.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0408 2.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4705 4.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5816 5.7279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 9.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 8.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4827 -6.7590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.4827 -8.3685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6705 -6.5638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8044 -8.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6705 -9.5638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3926 1.8251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8223 4.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.7467 -4.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7450 -5.5012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7962 -4.1905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.7934 -5.8085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4888 -3.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5365 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0663 -7.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5365 -8.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6555 0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6705 -8.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6778 0.6639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6333 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8652 1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4459 -0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8044 -7.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3704 1.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0852 2.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1074 2.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8001 3.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5149 5.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5371 5.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 6.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 7.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 7.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9446 7.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 6.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 8.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 6.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 6.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 8.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 7.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6508 -3.8886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2979 -5.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1840 -4.0925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2310 -6.2477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1029 -3.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5115 -2.6193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1198 -5.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6863 -7.5638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8683 0.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2474 0.3299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6560 0.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8397 -0.3936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3160 -1.1297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0522 -0.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4714 1.3021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9951 2.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2589 1.5620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8533 -1.5618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.8122 -3.3195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2675 -6.7538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1221 -2.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1335 -9.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2074 -9.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4011 0.0518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9769 1.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6993 2.8619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1079 3.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7181 0.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4933 2.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0847 2.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4066 3.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1290 5.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5376 5.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9230 5.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5144 4.6891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0632 6.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 6.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 7.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 7.4281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3603 7.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2736 8.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 9.2022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 5.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 7.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 8.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 7.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 5.3643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 5.4086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7681 9.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 51 1 0 0 0 0 1 56 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 31 6 1 1 0 0 0 32 7 1 1 0 0 0 7 69 1 0 0 0 0 8 35 1 0 0 0 0 9 80 1 0 0 0 0 10 81 1 0 0 0 0 13 42 1 0 0 0 0 14 83 1 0 0 0 0 41 16 1 1 0 0 0 16 86 1 0 0 0 0 17 90 1 0 0 0 0 19 46 2 0 0 0 0 20 49 2 0 0 0 0 21 56 2 0 0 0 0 22 60 1 0 0 0 0 22112 1 0 0 0 0 23 60 2 0 0 0 0 34 24 1 6 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 37 2 0 0 0 0 25 38 1 0 0 0 0 26 36 1 0 0 0 0 26 45 2 0 0 0 0 27 40 2 0 0 0 0 27 45 1 0 0 0 0 28 40 1 0 0 0 0 28 84 1 0 0 0 0 28 85 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 87 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 93 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 6 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 37 70 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 41 46 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 45 82 1 0 0 0 0 47 48 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 48 49 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0 50 51 1 0 0 0 0 50 94 1 0 0 0 0 50 95 1 0 0 0 0 51 96 1 0 0 0 0 51 97 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 98 1 0 0 0 0 52 99 1 0 0 0 0 53 55 2 0 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 54100 1 0 0 0 0 54101 1 0 0 0 0 55 56 1 0 0 0 0 55102 1 0 0 0 0 57 60 1 0 0 0 0 57103 1 0 0 0 0 57104 1 0 0 0 0 58 59 2 0 0 0 0 58105 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 61109 1 0 0 0 0 61110 1 0 0 0 0 61111 1 0 0 0 0 62106 1 0 0 0 0 62107 1 0 0 0 0 62108 1 0 0 0 0 M END > 11966140 > 1 > 1790 > 24 > 10 > 26 > AAADcfB/vgNAAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHgQQCCAADhzl1waH+L/MFxioQyfzfIKAgC0xELABWKFoVFiDWBpAyUAeRAgP1gL7ASP6eAIJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (3E)-3-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxo-ethylidene]-7-methyl-oct-6-enoic acid > (3E)-3-[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethylthio]-2-oxoethylidene]-7-methyl-6-octenoic acid > (3E)-3-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxoethylidene]-7-methyloct-6-enoic acid > (3E)-3-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxidanylidene-ethylidene]-7-methyl-oct-6-enoic acid > (3E)-3-[2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylthio]-2-keto-ethylidene]-7-methyl-oct-6-enoic acid > InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-13+/t20-,25-,26-,27+,31-/m1/s1 > BVEJAKPMABGOEE-JQQGIELXSA-N > -3.2 > 961.209503 > C32H50N7O19P3S > 961.761186 > CC(=CCCC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)CC(=O)O)C > CC(=CCC/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)/CC(=O)O)C > 426 > 961.209503 > 0 > 62 > 5 > 0 > 1 > 0 > 0 > 1 > 12 > 1 5 255 > 41 16 5 34 24 6 24 36 8 24 37 8 25 37 8 25 38 8 26 36 8 26 45 8 27 40 8 27 45 8 33 35 6 36 38 8 38 40 8 31 6 5 32 7 5 $$$$