HMDB0259708 RDKit 3D Upadacitinib 46 49 0 0 0 0 0 0 0 0999 V2000 0.1285 -3.8091 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 -2.4563 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -1.7350 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -1.5514 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -0.1815 -0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.4802 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 1.6720 -1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.1724 -0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 0.4056 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 1.5245 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7989 1.0306 2.3208 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6012 2.0042 1.3490 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 2.5467 0.7055 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 0.3643 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -0.2676 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -0.0821 -1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -0.7128 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -0.3443 -2.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 0.5054 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 1.1610 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 1.9781 -0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 2.1680 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 2.9320 1.7339 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 2.7757 2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 1.8776 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 1.4979 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 0.6692 -0.6041 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 -3.9734 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6347 -4.6031 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 -3.9324 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -1.8515 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -2.5244 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -2.1795 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -2.1861 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -1.7355 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 -1.2062 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1213 -0.3720 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 0.8434 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 1.4456 -1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.0442 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -0.0235 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 -1.4011 -2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9341 1.0244 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 3.5442 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6299 3.2708 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 1.6238 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 5 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 15 3 1 0 27 16 1 0 27 19 1 0 26 22 2 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 14 39 1 0 14 40 1 0 15 41 1 0 17 42 1 0 20 43 1 0 23 44 1 0 24 45 1 0 25 46 1 0 M END