17753826 -OEChem-10051720273D 87 91 0 1 0 0 0 0 0999 V2000 0.7847 -0.5532 1.6409 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 0.3737 -3.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 2.8056 -1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -0.2843 2.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 -1.5004 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 -2.7334 -1.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 3.1976 0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3184 -2.4561 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8500 -0.1863 -1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 1.9096 -2.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2092 -1.0596 0.3371 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4324 0.9327 1.0784 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2431 -0.9533 -1.0871 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5860 1.9385 0.3590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1618 0.4197 -1.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6210 1.6440 -1.1520 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7074 -1.3328 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 2.1077 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -2.2701 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 1.5653 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -2.0030 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 1.7775 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 -1.5781 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 -2.1802 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 0.7829 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 2.9688 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 -3.2145 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 3.1552 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 -1.3303 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4577 -1.9324 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 0.9797 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 3.1656 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 -1.5075 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 2.1709 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 -2.5213 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -4.3964 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 2.4966 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 3.7699 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 -1.2436 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4757 2.3814 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 -3.0101 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -4.8852 0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9491 2.4527 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 3.7260 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 -4.1920 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5919 3.0674 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7219 -2.4650 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 -1.6893 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 2.9263 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 0.5907 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 1.5457 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -1.0874 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 -0.7709 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 1.1854 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 2.3279 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -2.6383 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -3.1036 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 0.9407 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 2.5114 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -0.3295 -3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 3.5532 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -1.4342 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -2.5185 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -0.1505 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 3.7565 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 -0.9990 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9031 -2.0802 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 0.1962 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 4.0979 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2315 -1.6149 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -4.9393 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 2.0295 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 4.2832 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1381 -0.9122 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2901 1.8432 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7451 3.4431 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -2.4741 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 -5.8054 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 1.9450 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3445 4.2041 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 -4.5733 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 3.0331 -0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0232 -0.0248 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2212 2.0624 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1268 -3.4035 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1994 -1.6328 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9369 -2.4077 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 60 1 0 0 0 0 3 16 1 0 0 0 0 3 61 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 18 1 0 0 0 0 7 28 1 0 0 0 0 8 39 1 0 0 0 0 8 47 1 0 0 0 0 9 39 1 0 0 0 0 9 83 1 0 0 0 0 10 40 1 0 0 0 0 10 84 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 23 62 1 0 0 0 0 24 30 2 0 0 0 0 24 63 1 0 0 0 0 25 31 1 0 0 0 0 25 64 1 0 0 0 0 26 32 2 0 0 0 0 26 65 1 0 0 0 0 27 35 2 0 0 0 0 27 36 1 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 29 33 2 0 0 0 0 29 66 1 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 34 2 0 0 0 0 31 68 1 0 0 0 0 32 34 1 0 0 0 0 32 69 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 35 70 1 0 0 0 0 36 42 2 0 0 0 0 36 71 1 0 0 0 0 37 43 1 0 0 0 0 37 72 1 0 0 0 0 38 44 2 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 45 2 0 0 0 0 41 77 1 0 0 0 0 42 45 1 0 0 0 0 42 78 1 0 0 0 0 43 46 2 0 0 0 0 43 79 1 0 0 0 0 44 46 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 46 82 1 0 0 0 0 47 85 1 0 0 0 0 47 86 1 0 0 0 0 47 87 1 0 0 0 0 M END > DB04042 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XLJNZONSWKENRP-VABIIVNOSA-N/SDF?record_type=3d > [H][C@](O)(OC)C1=CC=C(CN2[C@]([H])(COC3=CC=CC=C3)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(COC3=CC=CC=C3)N(CC3=CC=C(CO)C=C3)S2(=O)=O)C=C1 > InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1 > XLJNZONSWKENRP-VABIIVNOSA-N > C35H40N2O9S > 664.765 > 664.245451578 > 10 > 87 > -2.2787490443601394e-05 > 70.83779730828293 > 0 > 4 > 0 > 0 > (3R,4S,5S,6R)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1lambda6,2,7-thiadiazepane-1,1-dione > 2.97 > 3.0719881340000006 > -3.88 > 1 > 0 > 5 > 0 > 13.139289438226509 > 11.657702798273569 > -2.7968317222135646 > 149.22999999999996 > 175.46730000000005 > 13 > 0 > 8.73e-02 g/l > biotin > 0 $$$$