11712628 -OEChem-10051721033D 50 52 0 0 0 0 0 0 0999 V2000 4.0567 0.2965 -1.2121 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 2.7105 0.4865 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 2.6669 1.8425 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 3.9573 0.0926 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 3.4180 1.0884 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 1.9047 1.3364 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 3.1959 -0.4132 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7637 -2.8879 0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5891 1.4382 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9976 -0.6877 0.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -3.1916 2.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4463 -0.4851 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 -1.9893 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1702 -1.6626 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3608 -3.1095 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 0.3609 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 1.6235 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 0.7192 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 1.5088 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 0.1774 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 0.4907 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 0.8102 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -0.2978 -1.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -0.4125 -1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 2.7193 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 2.4896 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 -1.3462 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.6238 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 -2.3461 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -2.9073 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9992 -3.6296 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 -3.9103 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7383 0.4508 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7065 -0.4113 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5003 -2.1616 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 -1.9688 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9723 -1.7167 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2510 -1.5595 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1138 -4.0694 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 -3.1852 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -0.4366 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 1.4255 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -1.0074 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -1.2103 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -0.8477 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -2.1459 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4459 -4.4106 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 -4.9145 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 -2.4656 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -4.1223 2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 30 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 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 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > DB07486 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KLSZVPNVFKKIRD-FNORWQNLSA-N/SDF?record_type=3d > NC1=CC=CC(SC2=CC=C(\C=C\C(=O)N3CCOCC3)C(=C2C(F)(F)F)C(F)(F)F)=C1 > InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+ > KLSZVPNVFKKIRD-FNORWQNLSA-N > C21H18F6N2O2S > 476.435 > 476.09931775 > 3 > 50 > 0.0001964647525351927 > 42.19915160106513 > 1 > 1 > 0 > 1 > (2E)-3-{4-[(3-aminophenyl)sulfanyl]-2,3-bis(trifluoromethyl)phenyl}-1-(morpholin-4-yl)prop-2-en-1-one > 4.22 > 4.6735157990000005 > -4.73 > 1 > 0 > 3 > 0 > 3.2933738547008438 > 55.56 > 113.08189999999999 > 6 > 1 > 8.91e-03 g/l > tetrahydrofolic acid > 0 $$$$