123953 -OEChem-04252416582D 76 80 0 1 0 0 0 0 0999 V2000 3.4033 1.8294 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9744 2.2226 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.6973 2.4007 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.4398 0.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5392 1.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 0.9626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 2.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1644 1.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3061 3.6633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9204 2.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6101 1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7844 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 2.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 1.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 2.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 1.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1056 3.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3880 3.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 1.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0260 -3.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5275 -2.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 -0.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0320 0.2188 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1775 -2.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -0.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -3.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 0.9608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4910 1.7688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4882 0.1508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4415 1.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1999 2.6689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9419 1.9985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3330 2.1704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5335 1.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2515 2.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4201 2.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5305 -0.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0320 0.2171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0290 -1.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5305 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0290 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5275 -2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 0.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 1.8669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9258 -0.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9934 1.1757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7791 2.8901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3312 1.5160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8505 1.7811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1950 0.5663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 2.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8063 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7677 3.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9749 3.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 3.1804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3811 -1.6045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8730 3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1130 2.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9105 -0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3430 0.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1505 -0.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3381 -2.0525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 2.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -0.7945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3076 0.8466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 -3.9145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7420 3.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7151 -3.7817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 28 6 1 6 0 0 0 29 7 1 6 0 0 0 7 61 1 0 0 0 0 8 36 1 0 0 0 0 32 9 1 1 0 0 0 9 63 1 0 0 0 0 33 10 1 1 0 0 0 10 64 1 0 0 0 0 11 37 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 16 72 1 0 0 0 0 17 75 1 0 0 0 0 20 48 1 0 0 0 0 20 76 1 0 0 0 0 21 48 2 0 0 0 0 30 22 1 1 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 35 23 1 6 0 0 0 23 41 1 0 0 0 0 23 42 2 0 0 0 0 24 39 2 0 0 0 0 24 40 1 0 0 0 0 25 38 2 0 0 0 0 25 47 1 0 0 0 0 26 44 1 0 0 0 0 26 47 2 0 0 0 0 27 44 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 1 1 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 37 1 6 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 40 1 0 0 0 0 39 62 1 0 0 0 0 40 44 2 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 45 1 0 0 0 0 42 66 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 45 46 2 0 0 0 0 45 67 1 0 0 0 0 46 68 1 0 0 0 0 47 71 1 0 0 0 0 M CHG 1 23 1 M END > 123953 > 1 > 1300 > 22 > 9 > 13 > AAADceB7vgMAAAAAAAAAAAAAAAAAAWJEgAAsWAAAAAAAAFgB/gAAHgAQCCAADBzhnwY9+L9MFxCoQzb3bICCgC01EqAJ2CE4fNiLfvrA3dGedYhvwAPb2eb4MQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid > 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxy-2-oxolanyl]-3-pyridin-1-iumcarboxylic acid > 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid > 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid > 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid > 1-[(2R,3R,4S,5R)-5-[[[[(2R,3R,4R,5R)-5-adenin-9-yl-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid > InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 > QOTXBMGJKFVZRD-HISDBWNOSA-O > -6.4 > 745.06729406 > C21H28N6O18P3+ > 745.4 > C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O > C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O > 359 > 745.06729406 > 1 > 48 > 8 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 33 10 5 30 22 5 22 38 8 22 39 8 35 23 6 23 41 8 23 42 8 24 39 8 24 40 8 25 38 8 25 47 8 26 44 8 26 47 8 31 36 5 34 37 6 38 40 8 40 44 8 41 43 8 42 45 8 43 46 8 45 46 8 28 6 6 29 7 6 32 9 5 $$$$