Mrv1533006041517112D 62 64 0 0 1 0 999 V2000 18.4932 -22.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2077 -21.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9222 -22.0275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 20.6366 -21.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3511 -22.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0656 -21.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7800 -22.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4945 -21.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2090 -22.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9235 -21.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6379 -22.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3524 -21.6150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0669 -22.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7813 -21.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4958 -22.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2077 -20.7901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7800 -22.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6379 -22.8523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3524 -20.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0669 -21.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0669 -22.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3208 -22.0275 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 30.1458 -22.0275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3208 -22.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4925 -19.0988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.3175 -19.0988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5724 -18.3141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9050 -17.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2376 -18.3141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3500 -18.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0076 -19.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8024 -19.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6274 -19.7662 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.6274 -18.9412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4524 -19.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6274 -20.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8113 -17.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8113 -18.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2402 -18.0675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2402 -17.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5257 -16.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0968 -16.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3823 -17.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3823 -18.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0968 -18.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0968 -16.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5182 -18.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3432 -18.3162 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.3432 -17.4912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1682 -18.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3432 -20.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7689 -21.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0594 -22.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7690 -20.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0619 -20.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3609 -20.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6597 -20.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9583 -20.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6597 -19.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0591 -22.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3583 -23.2568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7872 -23.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 2 0 0 0 0 7 17 2 0 0 0 0 11 18 2 0 0 0 0 12 19 1 6 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 6 0 0 0 25 31 1 1 0 0 0 26 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 2 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 38 45 1 0 0 0 0 42 46 1 0 0 0 0 29 39 1 6 0 0 0 30 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 48 51 1 0 0 0 0 22 51 1 0 0 0 0 1 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 53 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 M END > M2MDB004133 > M2MDB > CC(C)=CCC\C(CC(O)=O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > 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 > C32H50N7O19P3S > 961.76 > 961.209504586 > 19 > 112 > 86.61090612037358 > 0 > 10 > 0 > 0 > (3E)-3-{2-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid > 0.17 > -3.52114448531301 > -2.58 > 1 > 3 > -5 > 1.9025479701088939 > 0.8206569239857364 > 5.063732157655292 > 400.92999999999995 > 216.8802000000001 > 26 > 0 > 2.53e+00 g/l > (3E)-3-{2-[(2-{3-[(2R)-3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-2-oxoethylidene}-7-methyloct-6-enoic acid > 0 > ECMDB23737 > Halide $$$$