HMDB0248873 RDKit 3D Baricitinib 43 46 0 0 0 0 0 0 0 0999 V2000 -6.1528 -0.5648 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2934 0.5269 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 1.1880 -0.0953 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.2066 1.6347 1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 2.3395 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -0.0788 0.5306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -0.6671 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -0.6512 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -1.8842 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 -1.8639 2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 -1.8563 3.3204 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -0.2029 0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 -0.8677 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 -0.0737 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5571 -0.3562 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9946 -1.5505 -0.9146 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 -1.8239 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -0.9390 -0.7196 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 0.2648 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 1.3572 0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 2.3089 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 1.8351 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 0.5574 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 1.0856 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 0.9702 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 0.4751 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7420 -0.9394 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 -1.4334 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1540 -0.1708 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8695 1.3310 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 0.0725 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 0.0209 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -1.6874 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -1.9268 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -2.8000 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -1.8498 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6092 -2.8043 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5904 1.4643 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 3.3071 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 2.3828 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 1.9482 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 0.4375 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 1.4844 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 3 0 8 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 14 24 1 0 24 25 2 0 8 26 1 0 26 6 1 0 25 12 1 0 23 15 1 0 23 19 2 0 1 27 1 0 1 28 1 0 1 29 1 0 2 30 1 0 2 31 1 0 7 32 1 0 7 33 1 0 9 34 1 0 9 35 1 0 13 36 1 0 17 37 1 0 20 38 1 0 21 39 1 0 22 40 1 0 24 41 1 0 26 42 1 0 26 43 1 0 M END