5287797 -OEChem-11211922223D 65 66 0 1 0 0 0 0 0999 V2000 -5.9985 1.4152 0.5786 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 2.9589 0.1592 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.5606 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 0.6930 -1.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9783 0.8533 -0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -4.8490 -2.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 -0.1634 1.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -0.7575 1.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 1.9251 -3.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -1.0281 3.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4099 1.5931 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1798 0.3581 1.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5561 2.7309 1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 4.4897 0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 2.5909 -0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8267 2.8079 0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -2.7039 -0.4709 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.8529 1.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7096 -0.0787 0.5745 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 -1.1684 -1.5998 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1878 -2.6549 -1.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2527 -1.4635 -0.7179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4435 -0.6392 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -0.5173 -0.6974 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7381 -0.5835 0.6729 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4164 -3.4937 -2.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 -0.3692 0.5481 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5748 0.8493 -0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7992 0.7965 -1.6376 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4967 -0.7459 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 2.0512 -2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 0.7102 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -1.9610 2.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 2.1585 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -3.3909 2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 -0.9645 -2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -3.0824 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 -1.8005 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 -0.8140 -2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 0.4354 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -2.7606 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 -3.5536 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 -1.3750 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 0.2120 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -3.1859 -3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -3.4209 -3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7398 -1.2627 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 1.7640 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 -0.0699 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -2.6978 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 2.1860 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 2.9404 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3055 -0.1210 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 0.6293 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -5.3647 -2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 0.2718 2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 0.6295 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 2.7348 -4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 2.2462 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 2.7061 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 -3.9985 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 -3.4431 3.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -3.7840 3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1606 1.9331 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 4.8697 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 2 15 2 0 0 0 0 2 16 2 0 0 0 0 2 34 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 28 1 0 0 0 0 6 26 1 0 0 0 0 6 55 1 0 0 0 0 7 27 1 0 0 0 0 7 54 1 0 0 0 0 8 30 2 0 0 0 0 9 31 1 0 0 0 0 9 58 1 0 0 0 0 10 33 2 0 0 0 0 11 64 1 0 0 0 0 14 65 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 25 1 0 0 0 0 18 33 1 0 0 0 0 18 50 1 0 0 0 0 19 30 1 0 0 0 0 19 32 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 26 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 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 31 1 0 0 0 0 29 49 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M CHG 1 17 1 M END > DB02595 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RPNZWZDLNYCCIG-HMMVDTEZSA-O/SDF?record_type=3d > [H]N(CCS(O)(=O)=O)C(=O)[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]2N([H])C(C)=O)[C@@H](CO)[N+]1([H])[H] > InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1 > RPNZWZDLNYCCIG-HMMVDTEZSA-O > C16H30N3O14S2 > 552.551 > 552.116919063 > 13 > 65 > 50.87525863225148 > 0 > 8 > 1 > 0 > (2R,3S,5S)-3-{[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}-2-(hydroxymethyl)-5-[(2-sulfoethyl)carbamoyl]pyrrolidin-1-ium > -1.26 > -7.695688527380655 > -2.02 > 0 > 2 > -1 > -1.0129468811275517 > -1.8683051529829782 > 8.564890540341706 > 271.9299999999999 > 121.67119999999994 > 11 > 0 > 5.61e+00 g/l > udp-6-sulfoquinovose > 0 $$$$