HMDB0250969 RDKit 3D Delgocitinib 41 44 0 0 0 0 0 0 0 0999 V2000 1.8407 3.0767 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 1.7043 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 1.1652 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -0.1605 0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -1.4529 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -1.5031 0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 -2.7255 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4723 -3.8332 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -4.6865 0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 0.5382 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -0.1209 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -0.7663 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 0.2878 -0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 0.7226 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 1.9887 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 2.3491 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 1.4796 0.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 0.2162 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 -0.8336 0.9631 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 -1.8951 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0312 -1.5043 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 -0.1543 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 0.7544 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 3.3139 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 3.2389 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 3.7988 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 1.5909 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 1.2596 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 1.4791 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -2.9177 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -2.8471 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 0.6290 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -0.8708 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -1.0182 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 -1.6303 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 3.3589 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1726 -0.8559 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 -2.8797 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -2.1354 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 1.7681 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 0.0712 1.4525 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 2 0 5 7 1 0 7 8 1 0 8 9 3 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 13 23 1 0 10 2 1 0 22 14 1 0 23 10 1 0 22 18 2 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 7 30 1 0 7 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 16 36 1 0 19 37 1 0 20 38 1 0 21 39 1 0 23 40 1 0 23 41 1 0 M END