439369 -OEChem-01152014103D 81 83 0 1 0 0 0 0 0999 V2000 0.3232 -0.6192 -0.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 -2.7523 0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -0.2925 0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 -2.6312 1.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 0.3370 -1.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -2.6699 -0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 2.2661 1.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -1.6839 -1.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -3.3606 -1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6953 3.6652 0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2216 3.8748 -1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 0.4153 -3.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 1.2659 1.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 0.9902 1.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 0.1826 0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 3.5079 0.9658 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 3.0492 2.9123 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1148 0.2223 0.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 0.3706 -1.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 -1.3906 0.0881 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4838 -2.7215 0.5769 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5403 -1.3769 0.6912 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6658 -0.6359 0.3500 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2400 -3.5946 0.4041 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1005 0.7963 0.6647 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5633 -1.2923 -0.7007 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5843 0.8867 1.0302 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0455 -1.2075 -0.3365 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4766 0.2261 -0.0231 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7051 0.0688 -0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7030 -3.2124 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 1.2466 0.0066 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7981 2.5654 -0.0101 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2007 -4.8623 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 2.7479 -1.3566 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2891 1.4965 -1.7378 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6958 1.5995 -3.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 2.5320 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8784 -0.2654 1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 0.2562 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 -1.3952 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 -0.9437 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.2279 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 -3.8568 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 1.3943 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -0.8412 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 0.4413 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 -1.8816 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 0.8510 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 -0.7726 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -4.2075 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 -2.6189 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 1.3555 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 2.6105 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 -4.6385 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 -5.4167 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 -5.5148 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 2.9752 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 1.3482 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -3.4691 2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 1.7542 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -3.0680 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 2.3019 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -1.8867 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 1.6776 -3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 2.4525 -3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -2.4857 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 3.6256 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 4.1075 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5181 -0.2855 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 -1.1241 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5358 -0.3868 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 0.3507 -2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 4.4735 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 3.3279 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 2.4520 3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 4.0384 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3511 0.1398 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8818 0.2771 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5366 0.4269 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 0.3654 -2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 21 1 0 0 0 0 4 60 1 0 0 0 0 5 30 1 0 0 0 0 5 36 1 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 27 1 0 0 0 0 7 63 1 0 0 0 0 8 28 1 0 0 0 0 8 64 1 0 0 0 0 9 31 1 0 0 0 0 9 67 1 0 0 0 0 10 33 1 0 0 0 0 10 68 1 0 0 0 0 11 35 1 0 0 0 0 11 69 1 0 0 0 0 12 37 1 0 0 0 0 12 73 1 0 0 0 0 13 25 1 0 0 0 0 13 38 2 0 0 0 0 14 32 1 0 0 0 0 14 39 1 0 0 0 0 14 61 1 0 0 0 0 15 29 1 0 0 0 0 15 40 2 0 0 0 0 16 38 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 38 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 18 40 1 0 0 0 0 18 78 1 0 0 0 0 18 79 1 0 0 0 0 19 40 1 0 0 0 0 19 80 1 0 0 0 0 19 81 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 31 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 34 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 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 32 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 33 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 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > DB11512 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ASXBYYWOLISCLQ-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)CO > InChI=1S/C21H41N7O12/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/h5-18,26,29-36H,3-4H2,1-2H3,(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 > ASXBYYWOLISCLQ-HZYVHMACSA-N > C21H41N7O12 > 583.596 > 583.281319788 > 19 > 81 > 2.925707682129069 > 56.66441231156106 > 0 > 15 > 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-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,4,5-trihydroxycyclohexyl]guanidine > -3.02 > -7.349804055213099 > -1.56 > 1 > 3 > 3 > 3 > 12.106282431456165 > 11.30815817921976 > 334.59000000000003 > 150.4536 > 9 > 0 > 1.60e+01 g/l > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid > 0 $$$$