24836810 -OEChem-10051721243D 45 48 0 0 0 0 0 0 0999 V2000 -2.9475 -0.7857 -1.1410 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 2.3192 -0.9922 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2893 2.5195 -0.6848 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9693 2.1625 1.0173 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -3.0658 -1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6672 0.0750 -1.8426 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5458 -0.0628 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 -0.2247 0.4891 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 -1.7734 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 1.1570 2.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 -1.3403 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 -2.3969 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -0.7459 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6645 0.0809 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 0.6953 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 -2.2111 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.5424 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 0.7227 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -1.6178 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -0.4349 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6594 -1.6269 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 0.3288 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 0.6415 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 0.8309 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -0.9418 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1896 1.8481 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3647 0.6689 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 0.8582 -2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3787 0.7771 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 -1.7717 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.9376 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5922 -3.1620 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 -2.8985 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -1.2681 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 -0.0832 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 2.4145 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 -2.1045 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 0.5542 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 0.9072 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -0.8297 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2997 0.6054 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1893 0.9451 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3244 0.7989 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 -0.8676 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5466 -1.0328 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 16 2 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 24 28 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > DB08613 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OFBFUNBBOQCNFX-UHFFFAOYSA-N/SDF?record_type=3d > OC(O)(C1=CC=C(S1)C(=O)N1CCN2C(C1)=NC=C2C1=CC=CC=C1)C(F)(F)F > InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2 > OFBFUNBBOQCNFX-UHFFFAOYSA-N > C19H16F3N3O3S > 423.409 > 423.086446698 > 4 > 45 > -0.41592415326587656 > 40.3562412604683 > 1 > 2 > 0 > 1 > 2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol > 2.62 > 2.4854985410464963 > -3.56 > 0 > 0 > 4 > -1 > 9.134465696996788 > 7.109673890827016 > 5.676280274725754 > 78.59 > 99.84310000000004 > 4 > 1 > 1.16e-01 g/l > biotin > 0 $$$$