3086599 -OEChem-05142403342D 65 68 0 1 0 0 0 0 0999 V2000 13.5997 0.3401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9457 -0.7518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9495 1.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9038 2.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.7252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -4.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8755 -1.4205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5520 2.8416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8755 -3.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -2.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.2252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1377 -0.1626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1861 -0.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1394 0.8374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1889 1.1481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8816 2.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4591 -2.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2446 3.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9150 4.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0397 -0.7748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6238 -0.9091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6914 0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5767 1.2461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5125 -0.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5154 1.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0791 -2.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1582 2.7117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8637 4.2825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6967 3.5031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -0.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3750 4.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3307 4.9953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4550 4.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0666 -2.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8637 -2.2002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9976 -0.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 -0.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -4.5352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -3.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -3.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -3.7002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -1.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -2.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -2.2503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 14 2 1 1 0 0 0 2 41 1 0 0 0 0 16 3 1 1 0 0 0 3 42 1 0 0 0 0 4 18 2 0 0 0 0 5 36 1 0 0 0 0 5 65 1 0 0 0 0 6 36 2 0 0 0 0 15 7 1 6 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 8 44 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 19 2 0 0 0 0 10 24 1 0 0 0 0 11 22 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 12 47 1 0 0 0 0 13 22 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 6 0 0 0 17 40 1 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 34 2 0 0 0 0 31 58 1 0 0 0 0 32 35 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 3086599 > 1 > 755 > 11 > 6 > 10 > AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/AAAHgAQCAAADBzhnwY3+L/MFgCoAyfzfAKCgC0xEKAJ2KFoVJiLeDbA2VWfZAgvtgLbiCe63eKOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA== > 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid > 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-2-oxolanyl]-2-purinyl]amino]ethyl]phenyl]propanoic acid > 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid > 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid > 3-[4-[2-[[6-azanyl-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid > 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purin-2-yl]amino]ethyl]phenyl]propionic acid > InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1 > PAOANWZGLPPROA-RQXXJAGISA-N > 0.5 > 499.21793167 > C23H29N7O6 > 499.5 > CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O > CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O > 198 > 499.21793167 > 0 > 36 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 19 8 10 24 8 11 22 8 11 24 8 17 18 6 19 21 8 14 2 5 21 22 8 28 30 8 28 31 8 29 33 8 29 34 8 16 3 5 30 33 8 31 34 8 15 7 6 7 19 8 7 20 8 9 20 8 9 21 8 $$$$