91810691 -OEChem-12072317193D 59 62 0 1 0 0 0 0 0999 V2000 2.6762 1.4675 -0.3649 S 0 0 0 0 0 0 0 0 0 0 0 0 9.2186 -2.6089 -0.5555 F 0 0 0 0 0 0 0 0 0 0 0 0 11.2172 -1.7851 -0.2638 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0759 -1.2802 -2.0576 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -0.9504 -0.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 0.5747 -1.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3180 1.6673 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4665 -0.5727 1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5471 2.6522 -0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3918 -3.0391 1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8442 -3.4106 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0717 -0.0853 -0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 1.5235 -1.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4645 0.1936 0.6009 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 1.6261 2.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1866 1.0682 0.0135 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4839 -0.4196 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9440 1.2832 -0.8508 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2260 -1.1730 0.6161 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7783 0.4192 -0.3691 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4396 -2.6504 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 0.4490 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 1.1619 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 -0.3880 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 0.9939 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 0.1675 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 -0.5412 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 1.0155 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 0.5369 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 0.7948 1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 0.1969 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 0.4700 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -0.7122 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6043 1.3206 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6551 1.8681 2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3796 -0.3262 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9816 -1.5076 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0792 1.5709 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9075 -0.8393 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 1.0749 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8882 -0.9255 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 0.7749 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4275 1.2562 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1013 -0.2113 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3448 2.8582 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 1.8136 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 -0.9719 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5483 -4.0070 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -1.1979 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 2.1733 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.5327 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 0.8639 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5928 -1.4446 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 -0.1399 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 -1.3056 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6435 1.5967 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 2.5432 2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3578 -0.5681 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0010 0.5611 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 16 1 0 0 0 0 7 43 1 0 0 0 0 8 17 1 0 0 0 0 8 44 1 0 0 0 0 9 18 1 0 0 0 0 9 45 1 0 0 0 0 10 21 1 0 0 0 0 10 48 1 0 0 0 0 11 21 2 0 0 0 0 12 32 1 0 0 0 0 12 36 1 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 13 50 1 0 0 0 0 14 26 1 0 0 0 0 14 28 2 0 0 0 0 15 30 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 49 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > DBMET03756 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OYLMYFZXBPOFIG-HBWRTXEVSA-N/SDF?record_type=3d > CC1=C(CSC2=NC3=C(N2)C=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C3)N=CC=C1OCC(F)(F)F > InChI=1S/C22H22F3N3O8S/c1-9-13(26-5-4-14(9)34-8-22(23,24)25)7-37-21-27-11-3-2-10(6-12(11)28-21)35-20-17(31)15(29)16(30)18(36-20)19(32)33/h2-6,15-18,20,29-31H,7-8H2,1H3,(H,27,28)(H,32,33)/t15-,16-,17+,18-,20+/m0/s1 > OYLMYFZXBPOFIG-HBWRTXEVSA-N > C22H22F3N3O8S > 545.49 > 545.107970343 > 10 > 59 > 1.9994345003535474 > 50.63747276783086 > 1 > 5 > 0 > 0 > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazol-6-yl]oxy}oxane-2-carboxylic acid > 0.1339293925280739 > 1 > -1 > 4 > -1 > 10.284216370786732 > 3.1746125395140985 > 6.089952122168547 > 167.24999999999997 > 120.22900000000003 > 9 > 0 > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-3H-1,3-benzodiazol-5-yl]oxy}oxane-2-carboxylic acid > 0 $$$$