60672 -OEChem-10051722043D 59 61 0 1 0 0 0 0 0999 V2000 -4.7288 0.8199 1.6482 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3532 -1.0802 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 -3.5953 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 0.2257 -1.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -0.1307 0.4356 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.1074 -0.3249 -0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 0.5896 0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 0.5790 1.5726 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 0.1335 -0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 0.3114 1.2851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -0.6618 -0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1980 -0.8585 1.1627 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8594 0.3626 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 -1.1796 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 0.0193 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 0.3389 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -0.4264 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 0.8552 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 1.0855 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 -1.3019 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6969 -2.7517 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 1.6061 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 1.9136 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5451 0.3051 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 2.9546 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 3.2620 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 3.7826 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 -0.1828 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 -4.9712 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2606 -1.6795 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -1.6126 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -1.7192 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 0.3397 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 1.3738 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -2.1511 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -1.2859 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 0.8207 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -0.9028 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 1.2951 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 0.3813 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 0.2312 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -0.8715 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -1.1663 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 1.5651 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 1.3451 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 -2.9193 0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -2.9846 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 1.5453 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2765 3.3592 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 3.8989 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 4.8304 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8484 0.2972 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0360 0.2353 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 -5.1747 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 -5.5682 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 -5.2521 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2704 -2.1296 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4639 -2.1634 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2161 -1.9013 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 20 2 0 0 0 0 3 21 1 0 0 0 0 3 29 1 0 0 0 0 4 24 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > DB09172 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KKMGCTVJCQYQPV-WBVHZDCISA-N/SDF?record_type=3d > CCN1N=NN(CCN2CC[C@@H]([C@H](C)C2)N(C(=O)COC)C2=CC=CC=C2F)C1=O > InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3/t15-,17+/m1/s1 > KKMGCTVJCQYQPV-WBVHZDCISA-N > C20H29FN6O3 > 420.489 > 420.228516981 > 6 > 59 > 43.56832941492295 > 1 > 0 > 0 > 1 > N-[(3R,4S)-1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl]-3-methylpiperidin-4-yl]-N-(2-fluorophenyl)-2-methoxyacetamide > 2.07 > 2.6779486593333326 > -3.56 > 1 > 3 > 1 > 15.806513085528369 > 7.543906257466946 > 81.05000000000001 > 114.11820000000003 > 8 > 1 > 1.17e-01 g/l > brifentanil > 0 $$$$