71715374 -OEChem-05201910423D 54 57 0 1 0 0 0 0 0999 V2000 2.3733 4.0314 -0.1475 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 2.4658 1.0783 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 3.0021 -0.9415 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 2.8501 0.9946 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 4.6020 0.5246 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 0.1970 -1.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 -2.0539 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 2.4779 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 4.6406 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 4.6315 -1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 -1.5179 0.5909 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -2.6776 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -1.5827 0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 -5.0826 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 3.9017 -0.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 0.6863 0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1708 -1.3960 0.7939 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0476 0.0039 -0.9547 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4995 -0.0114 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9041 -1.4616 -0.5495 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2188 2.1957 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -2.7054 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -3.8983 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -3.8554 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -5.0852 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 -3.4754 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -2.0768 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 -1.1957 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4504 0.0378 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -1.5770 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5441 0.8902 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 -0.7248 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 0.5089 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1106 3.2551 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4590 0.4869 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -2.1499 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 0.3739 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 -0.1190 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 0.5660 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -2.0439 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 2.6463 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 2.6292 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 -0.6769 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 -0.3490 -2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 -2.9762 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 -4.0656 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -6.0545 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -4.1427 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 3.5316 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 3.5244 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 0.3352 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 -2.5268 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4356 -1.0205 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 1.1599 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 15 1 0 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 21 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 24 1 0 0 0 0 13 27 2 0 0 0 0 14 24 1 0 0 0 0 14 25 2 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > DB15013 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KJDAGXLMHXUAGV-DGWLBADLSA-N/SDF?record_type=3d > NS(=O)(=O)OC[C@H]1C[C@@H](NC2=CC=NC3=CC(=NN23)C2=CC=CC(SC(F)(F)F)=C2)[C@H](O)[C@@H]1O > InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 > KJDAGXLMHXUAGV-DGWLBADLSA-N > C19H20F3N5O5S2 > 519.51 > 519.085795601 > 8 > 54 > 46.96541174002819 > 1 > 4 > 0 > 0 > [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(2-{3-[(trifluoromethyl)sulfanyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl]methyl sulfamate > 2.66 > 1.871699072333333 > -3.41 > 1 > 4 > 0 > 13.41129527692618 > 11.39415071978445 > 1.8853300894593887 > 152.07 > 127.93530000000003 > 8 > 0 > 2.02e-01 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 $$$$