19649 -OEChem-11061916513D 79 81 0 1 0 0 0 0 0999 V2000 0.3936 0.5863 0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 2.7985 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 0.3073 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -0.5281 1.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 2.7651 -1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 2.5544 1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.1693 -1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 1.5039 1.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 -3.7166 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -3.9859 0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 3.4286 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -0.6993 3.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -1.0970 -1.9497 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -0.1611 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 -0.9609 -1.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 -2.9783 -0.7533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -2.5357 -2.8938 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8030 -0.5724 1.5462 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1743 -0.2516 -0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 1.3835 0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7245 0.6485 -0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4313 2.7430 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4854 1.4254 -0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1447 -0.7465 -0.7712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6491 1.1951 0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6194 -0.8039 -1.1786 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1899 3.6182 -0.0926 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1222 1.1431 0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5389 -0.2534 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5901 -0.1630 0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4460 -1.3187 -0.0072 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6294 -2.6132 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8939 -2.8955 1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1188 -1.6623 1.6757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1724 4.8945 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 3.1846 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -1.8734 3.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -2.1422 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 0.2717 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -0.3229 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 1.3096 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 1.3261 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.0944 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -1.4221 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 0.6533 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -0.2608 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 3.8757 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 1.8927 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -0.9660 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 0.6661 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2578 -1.5154 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -2.5667 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -3.2104 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -1.4283 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 5.4573 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 4.6775 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 5.5333 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 3.2679 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 1.9593 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 3.0626 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 -1.7105 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -2.5056 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 0.9309 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 -2.0385 3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -2.7144 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -3.5828 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 -4.2877 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3822 0.4010 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 1.1607 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 0.2439 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -0.5588 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -3.7640 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -2.8734 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -2.0172 -3.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 -3.3485 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 -0.6565 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6508 -0.6799 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.3740 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 -0.0725 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 22 1 0 0 0 0 5 59 1 0 0 0 0 6 25 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 62 1 0 0 0 0 8 28 1 0 0 0 0 8 63 1 0 0 0 0 9 32 1 0 0 0 0 9 66 1 0 0 0 0 10 33 1 0 0 0 0 10 67 1 0 0 0 0 11 36 2 0 0 0 0 12 37 1 0 0 0 0 12 71 1 0 0 0 0 13 24 1 0 0 0 0 13 38 2 0 0 0 0 14 29 1 0 0 0 0 14 40 2 0 0 0 0 15 31 1 0 0 0 0 15 39 1 0 0 0 0 15 61 1 0 0 0 0 16 38 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 17 38 1 0 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 40 1 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 19 40 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 35 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 37 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > DB01082 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCSJYZPVAKXKNQ-HZYVHMACSA-N/SDF?record_type=3d > CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O > InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 > UCSJYZPVAKXKNQ-HZYVHMACSA-N > C21H39N7O12 > 581.5741 > 581.265669747 > 19 > 79 > 55.86704117215727 > 0 > 14 > 0 > 0 > N-[(1S,2R,3R,4S,5R,6R)-3-carbamimidamido-6-{[(2R,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine > -2.61 > -7.581639358875209 > -1.66 > 1 > 3 > 3 > 11.093732367605398 > 11.600307091131262 > 331.43 > 149.4707 > 9 > 0 > 1.28e+01 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 $$$$