9811704 -OEChem-02212014193D 87 89 0 1 0 0 0 0 0999 V2000 1.3688 -0.9947 -0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 -0.9571 0.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -0.0192 -1.6044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 -3.2650 1.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 0.1054 1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 0.0964 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 -3.3224 0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 2.5382 0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7479 -2.7057 0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6294 0.7670 2.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1345 2.7441 -0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 2.1718 -1.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9518 -0.3704 -1.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8903 1.1283 -1.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4812 3.2262 -0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2712 1.0241 1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 4.0769 1.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9774 -0.9576 0.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -0.0016 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -1.4038 -0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2876 -1.8401 1.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6085 -1.5360 -1.2386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9040 -1.2989 1.5884 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8991 -1.5479 0.4619 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3365 -1.1681 -0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5225 0.1012 0.4105 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4636 -2.0013 0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8612 0.1764 -0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7441 1.4826 1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6563 -2.0745 -0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0674 -0.6880 -1.0118 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2231 1.7052 1.4067 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4208 -2.9643 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5683 -0.2400 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 1.5404 0.1800 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7411 0.4078 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 0.9559 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 0.9790 -0.5454 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7404 0.0246 -1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0176 0.2681 -0.6505 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6435 2.2566 0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6924 -0.1414 0.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2639 2.8887 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7948 -1.1666 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 -2.0494 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 -1.5269 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -0.9357 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -1.7667 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -2.6260 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -1.7394 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -0.6303 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 0.5513 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 -1.6063 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 0.7968 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 1.5263 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -2.7038 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 -0.8630 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3451 2.7111 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -3.3269 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 -2.9942 -2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 -3.6703 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -1.0691 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1678 1.3763 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0598 1.1982 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 0.4003 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -3.5948 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 0.2404 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 1.2897 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -3.7016 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 3.3755 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9391 0.8760 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 -0.8054 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 -2.7282 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8868 -0.6382 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0452 2.0747 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 0.9801 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4639 3.4580 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 2.6510 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9683 -0.5622 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 3.1645 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 2.2222 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5763 -0.5921 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7158 0.6406 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4808 4.0254 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4659 -2.1525 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8670 1.4220 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 4.4570 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 66 1 0 0 0 0 5 23 1 0 0 0 0 5 67 1 0 0 0 0 6 31 1 0 0 0 0 6 38 1 0 0 0 0 7 27 1 0 0 0 0 7 69 1 0 0 0 0 8 29 1 0 0 0 0 8 70 1 0 0 0 0 9 30 1 0 0 0 0 9 73 1 0 0 0 0 10 32 1 0 0 0 0 10 76 1 0 0 0 0 11 35 1 0 0 0 0 11 77 1 0 0 0 0 12 37 1 0 0 0 0 12 78 1 0 0 0 0 13 39 1 0 0 0 0 13 82 1 0 0 0 0 14 40 1 0 0 0 0 14 83 1 0 0 0 0 15 41 1 0 0 0 0 15 84 1 0 0 0 0 16 42 1 0 0 0 0 16 86 1 0 0 0 0 17 43 1 0 0 0 0 17 87 1 0 0 0 0 18 44 2 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 33 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 29 1 0 0 0 0 26 34 1 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 37 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 35 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 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 36 39 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 68 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 42 1 0 0 0 0 40 74 1 0 0 0 0 41 43 1 0 0 0 0 41 75 1 0 0 0 0 42 44 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 85 1 0 0 0 0 M END > DB00284 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CEMXHAPUFJOOSV-XGWNLRGSSA-N/SDF?record_type=3d > [H]C(=O)[C@H](O)[C@@H](O)[C@]([H])(O[C@@]1([H])O[C@H](CO)[C@@]([H])(O[C@H]2O[C@H](C)[C@@H](N[C@@]3([H])C=C(CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO > InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/t7-,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-/m1/s1 > CEMXHAPUFJOOSV-XGWNLRGSSA-N > C25H43NO18 > 645.608 > 645.248013549 > 19 > 87 > 0.9999630193417004 > 60.86985647969965 > 0 > 14 > 0 > 0 > (2R,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal > -2.70 > -8.250380201666667 > -0.78 > 1 > 1 > 3 > 1 > 12.276417769284294 > 11.833791449129757 > 7.031615999623758 > 329.01 > 139.02460000000002 > 13 > 0 > 1.08e+02 g/l > (5Z,7E)-deca-5,7,9-trien-2-one > 0 $$$$