57827330 -OEChem-05201911243D 48 51 0 1 0 0 0 0 0999 V2000 2.8969 -1.4789 2.2933 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 2.6901 -0.2412 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2982 -0.8634 -0.0927 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2369 -2.4660 0.9107 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1349 -1.0873 -1.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 2.7204 -0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 0.0610 0.8384 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1043 -0.3013 3.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 0.7633 -0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -0.6461 -0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0554 0.5684 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -1.6338 -0.4829 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6242 -0.1369 -0.2942 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6423 -2.1472 -1.0859 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4452 0.1249 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 -2.4271 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 0.8408 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4846 -3.4042 -1.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.4703 1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1451 0.3568 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 2.2155 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 1.2473 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 3.1061 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3081 2.6219 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 1.4993 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 0.6925 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9163 1.2891 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6678 -1.3665 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9087 -0.7700 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 -1.5982 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -1.7587 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -2.3250 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 0.3734 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 0.9225 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -2.7991 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -3.3121 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 -3.6912 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 -4.2414 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -3.2331 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 -0.7049 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 4.1761 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 3.3743 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9471 0.2610 3.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 -0.7335 3.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -0.2503 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 2.3627 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 -2.4418 -0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1868 -2.1906 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 25 2 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 9 45 1 0 0 0 0 10 26 2 0 0 0 0 10 28 1 0 0 0 0 11 27 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 M END > DB15391 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AACUJFVOHGRMTR-DPXNYUHVSA-N/SDF?record_type=3d > C[C@H]1OC[C@@]2(N=C(N)SC[C@H]12)C1=CC(NC(=O)C2=NC=C(N=C2)C(F)F)=CC=C1F > InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1 > AACUJFVOHGRMTR-DPXNYUHVSA-N > C19H18F3N5O2S > 437.44 > 437.113330503 > 6 > 48 > 40.55963575832415 > 1 > 2 > 0 > 1 > N-{3-[(4aS,5R,7aS)-2-amino-5-methyl-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-(difluoromethyl)pyrazine-2-carboxamide > 2.56 > 2.052839319333333 > -4.37 > 0 > 4 > 1 > 13.482242788692922 > 7.471902576755299 > 102.49000000000001 > 105.55879999999999 > 4 > 1 > 1.88e-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 $$$$