46937137 -OEChem-10051721173D 62 63 0 1 0 0 0 0 0999 V2000 7.4605 0.7708 -0.1599 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -4.2856 0.3493 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -3.1651 2.1938 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 -3.6445 0.9389 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 1.6277 0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 1.1263 1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 -0.2411 -0.9043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -0.9132 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 2.1114 0.8247 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 5.7628 1.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3749 2.1924 -1.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5655 0.0972 -0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6776 -0.3977 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8043 0.3974 -2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -1.9735 0.1497 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9678 1.3540 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 -1.5692 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 0.3087 -3.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 1.8648 -2.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 -3.2744 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -1.2953 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -1.4715 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 3.3326 1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -0.8262 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -0.9239 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -1.0999 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -0.4404 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 4.5422 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 0.4025 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 -0.9110 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 0.3047 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 0.7752 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -0.5384 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 0.3340 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -1.4471 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 -0.3749 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 -0.0660 -3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 -2.2191 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -1.2965 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 0.9111 -2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 0.6819 -4.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0612 1.9577 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 2.3460 -3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 2.4357 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -0.7273 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 1.8016 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -1.3509 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -1.6738 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 3.4113 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 3.2514 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 -0.7460 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -1.0067 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 4.6135 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 4.4420 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 0.8194 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5601 -1.5922 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 1.4432 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -0.9164 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 6.5571 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 5.7172 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7502 2.1536 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5359 3.0896 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 16 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 39 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 46 1 0 0 0 0 10 28 1 0 0 0 0 10 59 1 0 0 0 0 10 60 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 13 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 18 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 45 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB08270 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QPXXBNKMAHUXBB-PMACEKPBSA-N/SDF?record_type=3d > [H][C@@](CC(C)C)(N[C@@]([H])(C1=CC=C(C=C1)C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F)C(=O)NCCN > InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1 > QPXXBNKMAHUXBB-PMACEKPBSA-N > C22H29F3N4O3S > 486.551 > 486.191246119 > 5 > 62 > 0.9923366055127396 > 48.335357363628624 > 1 > 4 > 0 > 0 > (2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-sulfamoyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide > 2.90 > 2.4963490536753308 > -4.85 > 0 > 1 > 2 > 1 > 15.10455189141231 > 10.276082955845613 > 9.128481953300955 > 127.30999999999999 > 120.64119999999997 > 11 > 1 > 6.94e-03 g/l > tetrahydrofolic acid > 0 $$$$