HMDB0252256 RDKit 3D Filgotinib 53 57 0 0 0 0 0 0 0 0999 V2000 6.9042 0.4310 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 1.4273 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 1.3831 0.4695 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 0.1931 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 -0.9542 -0.2248 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -1.8731 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 -3.1908 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -3.8606 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 -3.2022 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.8770 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -1.2069 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 -0.0536 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 0.5591 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 0.0269 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 0.6909 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8024 0.3352 0.4747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 0.5793 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0113 1.3709 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4007 0.5799 -0.5858 S 0 0 0 0 0 6 0 0 0 0 0 0 -8.5509 0.4148 -1.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7840 1.4262 0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8274 -0.9758 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 -0.6726 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3398 -1.1263 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 -1.7349 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -1.2389 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -0.0002 0.3501 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0221 2.6672 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0647 3.0345 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4848 2.5496 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 2.2189 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -3.6393 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -4.8928 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -3.7662 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 0.3961 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 1.4684 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 0.4969 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 1.7949 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7222 -0.3228 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 1.2031 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 1.2358 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 2.4331 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 -1.6014 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5946 -1.5161 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1325 -0.2732 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1876 -1.6187 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -1.5636 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -2.6229 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4466 3.5456 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 2.3768 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2247 4.1067 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9001 3.2810 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9378 1.5579 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 1 0 14 24 1 0 24 25 2 0 10 26 1 0 26 27 1 0 2 28 1 0 28 29 1 0 29 30 1 0 27 4 2 0 30 28 1 0 26 6 1 0 25 11 1 0 23 16 1 0 3 31 1 0 7 32 1 0 8 33 1 0 9 34 1 0 12 35 1 0 13 36 1 0 15 37 1 0 15 38 1 0 17 39 1 0 17 40 1 0 18 41 1 0 18 42 1 0 22 43 1 0 22 44 1 0 23 45 1 0 23 46 1 0 24 47 1 0 25 48 1 0 28 49 1 0 29 50 1 0 29 51 1 0 30 52 1 0 30 53 1 0 M END