52951810 -OEChem-05201911003D 55 58 0 1 0 0 0 0 0999 V2000 3.6477 -1.3175 0.2034 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2132 -2.1361 0.3307 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2069 -2.0563 -2.3651 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 2.4532 0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 1.6862 1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 0.8308 -0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 1.7350 -0.4491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 1.0139 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 0.5923 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 0.6944 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 1.1926 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 1.2972 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 0.3695 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 1.3686 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 1.0660 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 3.0358 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 2.5531 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 0.5389 0.4243 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7168 0.2022 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 -0.8042 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -1.1218 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 1.3789 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -1.8676 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9166 -2.4415 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -2.2749 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4474 2.5203 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 -3.4226 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 -3.2562 1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 -3.8300 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -0.3922 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 -0.5000 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 0.9234 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 1.0742 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 2.3932 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 0.9831 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 0.8117 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 2.2831 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 2.4227 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 1.3663 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 4.1232 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 2.8024 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4287 2.9036 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 2.9608 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 0.3497 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.5316 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 -0.6548 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5733 -1.1904 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 1.4108 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 -1.8495 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3897 3.2543 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 3.0275 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2889 1.8459 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -3.8685 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -3.5751 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -4.5937 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 22 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > DB15208 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MZBCQWLYUQJXKA-KRWDZBQOSA-N/SDF?record_type=3d > CNC(=O)[C@H](CN1CCC2(CC1)OCCC1=C2SC(F)=C1)CC1=CC=CC=C1F > InChI=1S/C22H26F2N2O2S/c1-25-21(27)17(12-15-4-2-3-5-18(15)23)14-26-9-7-22(8-10-26)20-16(6-11-28-22)13-19(24)29-20/h2-5,13,17H,6-12,14H2,1H3,(H,25,27)/t17-/m0/s1 > MZBCQWLYUQJXKA-KRWDZBQOSA-N > C22H26F2N2O2S > 420.52 > 420.168305585 > 3 > 55 > 42.771751811475326 > 1 > 1 > 0 > 1 > (2S)-2-({2'-fluoro-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-1-yl}methyl)-3-(2-fluorophenyl)-N-methylpropanamide > 3.35 > 3.4568555293333327 > -5.50 > 0 > 4 > 1 > 15.20944784055229 > 8.7145036648149 > 41.57000000000001 > 109.53140000000002 > 5 > 1 > 1.34e-03 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 $$$$