9986026 -OEChem-10061700003D 68 72 0 1 0 0 0 0 0999 V2000 1.4099 1.2211 -0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -1.1981 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 1.3164 1.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -1.0739 1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 1.6472 3.5158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 -0.9171 2.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 0.9471 -2.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -1.3445 -2.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 3.1836 -0.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -3.1481 0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 2.1930 -2.9512 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 -2.7210 -2.6857 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3622 1.9642 -0.4086 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3987 -2.1125 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 0.8054 -0.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0247 -0.7290 0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5446 1.5215 1.0884 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5857 -1.2385 1.3420 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0878 1.0165 2.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0052 -0.5073 2.5561 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8574 1.2447 -1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -1.4670 -1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 2.2250 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -2.1093 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 1.6909 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 -1.9438 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 1.9019 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 -1.8157 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 2.0188 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -2.0659 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 1.2610 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -1.0058 1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 1.7938 -2.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 -2.2810 -2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0371 2.2294 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 -2.3401 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 2.4336 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1594 -2.5153 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0087 0.9713 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 -0.7487 2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 2.5032 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6998 -2.8268 -1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8146 1.3405 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8585 -1.3207 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 1.1005 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -1.1638 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 2.5969 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 -2.2995 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 1.3090 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -0.7879 3.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 1.3225 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -1.8796 2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 1.9632 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 -1.8213 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 0.9852 2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 -0.5708 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 1.5531 -3.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -2.2087 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 2.7275 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7303 -2.9766 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 2.6925 0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 -2.6169 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 0.4733 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 -0.1213 2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 2.8199 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7219 -3.1806 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8802 1.1367 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9301 -1.1508 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 19 1 0 0 0 0 5 51 1 0 0 0 0 6 20 1 0 0 0 0 6 52 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 23 2 0 0 0 0 10 24 2 0 0 0 0 11 33 1 0 0 0 0 11 41 2 0 0 0 0 12 34 1 0 0 0 0 12 42 2 0 0 0 0 13 35 1 0 0 0 0 13 43 2 0 0 0 0 14 36 1 0 0 0 0 14 44 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 33 2 0 0 0 0 26 30 1 0 0 0 0 26 34 2 0 0 0 0 27 31 1 0 0 0 0 27 35 2 0 0 0 0 28 32 1 0 0 0 0 28 36 2 0 0 0 0 29 37 2 0 0 0 0 29 53 1 0 0 0 0 30 38 2 0 0 0 0 30 54 1 0 0 0 0 31 39 2 0 0 0 0 31 55 1 0 0 0 0 32 40 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 37 41 1 0 0 0 0 37 61 1 0 0 0 0 38 42 1 0 0 0 0 38 62 1 0 0 0 0 39 43 1 0 0 0 0 39 63 1 0 0 0 0 40 44 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 44 68 1 0 0 0 0 M END > DBMET01487 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JTHMZZBJEBXXJU-XCQFYCGYSA-N/SDF?record_type=3d > O[C@H]1[C@@H](O)[C@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CN=C2)[C@H]1OC(=O)C1=CC=CN=C1 > InChI=1S/C30H24N4O10/c35-21-22(36)24(42-28(38)18-6-2-10-32-14-18)26(44-30(40)20-8-4-12-34-16-20)25(43-29(39)19-7-3-11-33-15-19)23(21)41-27(37)17-5-1-9-31-13-17/h1-16,21-26,35-36H/t21-,22+,23-,24-,25+,26+/m0/s1 > JTHMZZBJEBXXJU-XCQFYCGYSA-N > C30H24N4O10 > 600.54 > 600.149242989 > 10 > 68 > 56.77149078627989 > 0 > 2 > 0 > 0 > (1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate > 2.01 > 1.3285000346666673 > -3.74 > 1 > 5 > 0 > 14.14953328142489 > 12.72477018967637 > 3.841105421403487 > 197.21999999999997 > 146.43539999999996 > 12 > 0 > 1.10e-01 g/l > (1S,2S,3R,4S,5R,6R)-2,3-dihydroxy-4,5,6-tris(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate > 0 $$$$