9803828 -OEChem-12152015023D 65 66 0 1 0 0 0 0 0999 V2000 -0.8821 2.7935 2.1078 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 1.5518 -1.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 4.5460 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -3.2117 0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6766 2.1068 -0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 -4.3251 -1.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 0.4462 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 1.3113 -0.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2866 2.1461 -0.4624 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4856 1.8723 -1.4283 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2702 3.3829 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 3.4903 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 2.2220 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3189 -0.1556 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0644 2.7141 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 -1.0622 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 -2.5366 0.3123 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4869 -3.0595 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 3.3919 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -2.8176 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 2.2862 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6403 2.7639 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2619 -3.7775 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 -1.6346 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -3.5545 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 -1.4115 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -2.3715 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 1.6172 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -4.5810 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 -5.2800 -2.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5797 1.1363 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 1.5054 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 1.7761 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 1.4766 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 3.8712 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3706 3.8355 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 1.2307 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 2.8870 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -0.4903 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 3.7108 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 2.0288 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 1.9919 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 -0.7325 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -2.7597 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -2.6233 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 -4.1384 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 4.1990 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 3.8329 2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 1.8221 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 1.4926 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -3.1071 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 3.4814 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1985 3.2514 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7304 -4.6979 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -0.8876 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -0.4937 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -2.1849 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -5.5852 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -4.5563 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 -6.2868 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -5.2423 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 -5.0361 -3.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4925 1.6543 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8360 0.3935 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1382 0.6545 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 42 1 0 0 0 0 3 12 2 0 0 0 0 4 17 1 0 0 0 0 4 51 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 28 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 55 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > DB16315 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FBQUXLIJKPWCAO-AZIFJQEOSA-N/SDF?record_type=3d > COCC1=CC=CC(C[C@H](O)\C=C\[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OC)=C1 > InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-/m1/s1 > FBQUXLIJKPWCAO-AZIFJQEOSA-N > C24H34O6S > 450.59 > 450.207609989 > 5 > 65 > -4.551175260686806e-08 > 51.51840943041749 > 1 > 2 > 0 > 1 > methyl 4-({2-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-en-1-yl]-5-oxocyclopentyl]ethyl}sulfanyl)butanoate > 2.19 > 2.607938278333333 > -4.74 > 0 > 0 > 2 > 0 > 15.043360381679083 > 14.434461831996845 > -2.8918142913034046 > 93.05999999999999 > 124.47279999999996 > 14 > 1 > 8.14e-03 g/l > 8-[(3R)-3-[1-({1-[(E)-{[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E)-13-(acetyloxy)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-26-yl]methylidene}amino]piperidin-4-yl}(methyl)amino)cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid > 0 $$$$