Mrv0541 05041408392D 58 62 0 0 1 0 999 V2000 -9.3338 -1.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7817 -2.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2719 -1.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 -1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0788 -1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -1.6065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9748 -2.4231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 -0.7995 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5773 -0.7133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6309 -0.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9129 -1.4670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4378 -0.7554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7198 -1.6385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4227 -3.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2048 -0.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9898 0.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3759 0.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -1.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -0.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 -2.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -1.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -1.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2998 -2.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -1.3110 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.7927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -1.6433 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 -0.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -1.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2297 -3.2078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 -0.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 -0.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4321 -0.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 8 1 1 0 0 0 0 8 3 2 0 0 0 0 9 4 1 1 0 0 0 10 5 1 1 0 0 0 11 2 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 12 2 0 0 0 0 18 8 1 0 0 0 0 19 12 1 0 0 0 0 20 15 1 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 18 2 0 0 0 0 24 6 2 0 0 0 0 24 17 1 0 0 0 0 25 6 1 0 0 0 0 25 19 2 0 0 0 0 26 7 2 0 0 0 0 26 12 1 0 0 0 0 27 3 1 0 0 0 0 27 11 1 0 0 0 0 20 27 1 1 0 0 0 28 7 1 0 0 0 0 28 19 1 0 0 0 0 21 28 1 1 0 0 0 11 29 1 1 0 0 0 13 30 1 6 0 0 0 14 31 1 6 0 0 0 15 32 1 6 0 0 0 33 18 1 0 0 0 0 41 4 1 0 0 0 0 42 5 1 0 0 0 0 43 9 1 0 0 0 0 43 20 1 0 0 0 0 44 10 1 0 0 0 0 44 21 1 0 0 0 0 16 45 1 6 0 0 0 47 34 1 0 0 0 0 47 35 1 0 0 0 0 47 36 2 0 0 0 0 47 45 1 0 0 0 0 48 37 1 0 0 0 0 48 38 2 0 0 0 0 48 41 1 0 0 0 0 48 46 1 0 0 0 0 49 39 1 0 0 0 0 49 40 2 0 0 0 0 49 42 1 0 0 0 0 49 46 1 0 0 0 0 9 50 1 6 0 0 0 10 51 1 6 0 0 0 11 52 1 6 0 0 0 13 53 1 1 0 0 0 14 54 1 1 0 0 0 15 55 1 1 0 0 0 16 56 1 1 0 0 0 20 57 1 6 0 0 0 21 58 1 6 0 0 0 M END > M2MDB006065 > M2MDB > [H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(OP(O)(O)=O)[C@]2([H])O)O[C@@]([H])(N2C=C(CC[C@]2([H])O)C(O)=N)[C@]([H])(O)[C@]1([H])O > InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 > SZKXTJUOKARGIY-VPHRTNKSSA-N > C21H32N7O18P3 > 763.4362 > 763.101666791 > 20 > 64.82931912779517 > 0 > 11 > 0 > 0 > (6S)-1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-1,4,5,6-tetrahydropyridine-3-carboximidic acid > -1.76 > -8.424270015067938 > -1.93 > 1 > 5 > -3 > 1.883964462452791 > 0.6552671625369371 > 8.13369244008743 > 385.37000000000006 > 165.85640000000004 > 13 > 0 > 8.97e+00 g/l > (6S)-1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-5,6-dihydro-4H-pyridine-3-carboximidic acid > 0 > ECMDB23956 > (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate $$$$