67409219 -OEChem-05201910543D 51 54 0 1 0 0 0 0 0999 V2000 -1.4931 0.5287 2.6646 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3090 0.1618 -1.4428 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0707 -1.2396 0.2025 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5695 0.8314 0.6095 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 -2.4001 1.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 0.2874 -0.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -1.4977 -0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 3.1414 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 4.0439 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -3.2619 -0.1735 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2264 -1.9684 -0.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3573 -2.4420 0.4849 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3025 -2.0621 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 -2.5105 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 -0.5958 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -3.2314 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -3.5164 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 0.5079 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2129 -0.4344 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 1.7669 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 0.8272 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 1.9327 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 2.9128 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 1.3670 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 2.6239 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 1.0177 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2963 0.6283 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 1.0876 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 0.3085 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 0.7675 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3397 0.3780 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7910 0.0397 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -2.7048 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 -1.6073 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -2.8267 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 -1.1339 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -1.6510 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -3.1404 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -4.1242 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -3.5431 2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 -2.5921 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -4.0917 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -4.1183 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8551 0.9558 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 -2.9221 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9591 -1.1949 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 3.4487 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 3.8313 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 1.3874 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 0.0046 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 0.8281 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 16 1 0 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 M END > DB15157 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MRPGRAKIAJJGMM-OCCSQVGLSA-N/SDF?record_type=3d > CN1CC[C@H]([C@@H]1CO)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(C=C1Cl)C(F)(F)F > InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3/t12-,14+/m1/s1 > MRPGRAKIAJJGMM-OCCSQVGLSA-N > C22H19ClF3NO5 > 469.84 > 469.0903849 > 6 > 51 > 42.89635986990377 > 1 > 3 > 0 > 1 > 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4H-chromen-4-one > 3.91 > 2.93652922774393 > -4.11 > 0 > 4 > 0 > 8.609907540214975 > 6.721102564041408 > 7.785387354095469 > 90.23000000000002 > 113.7117 > 4 > 1 > 3.63e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$