HMDB0248065 RDKit 3D Acetic acid, 2-(4-((5-methoxy-2-(((4-methoxy-3,5-dimethyl-2-pyridinyl)methyl)... 63 66 0 0 0 0 0 0 0 0999 V2000 2.1715 8.1361 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 7.2162 0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 5.8897 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 5.4090 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 4.0803 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 3.1678 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 3.6622 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 4.9870 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 2.6205 0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 1.5070 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -0.0832 -0.2054 S 0 0 0 0 0 3 0 0 0 0 0 0 -0.1786 -0.9049 1.1635 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.4615 0.1509 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2215 -1.0945 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 -2.2692 -0.0413 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 -3.4219 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -3.4352 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4249 -4.6957 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 -2.2297 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7294 -2.2272 0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5686 -2.2404 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5921 -1.0709 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 0.2411 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 1.8535 -0.9081 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 0.8214 -1.7957 S 0 0 0 0 0 6 0 0 0 0 0 0 3.3585 1.5929 -2.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.1923 -2.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -0.4737 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -0.3245 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 -1.4155 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -2.6435 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 -3.7382 1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 -3.7833 2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7522 -3.5452 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7189 -3.3758 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9628 -3.5073 2.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -2.7588 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -1.6897 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 8.4591 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 9.0793 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 7.7541 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 6.0914 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 3.7534 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 5.3310 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 0.7842 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 0.7998 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -4.3587 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -5.3916 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 -4.5073 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 -5.2420 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5508 -2.6882 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7089 -1.2114 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1536 -2.9356 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 0.6283 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3405 0.1364 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 0.9738 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 0.6333 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 -1.2579 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 -4.7803 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 -2.9899 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7657 -4.0669 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -3.7186 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -1.8755 -1.4150 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 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 22 23 1 0 10 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 31 37 1 0 37 38 2 0 8 3 1 0 22 14 1 0 38 28 1 0 24 6 1 0 1 39 1 0 1 40 1 0 1 41 1 0 4 42 1 0 5 43 1 0 8 44 1 0 13 45 1 0 13 46 1 0 16 47 1 0 18 48 1 0 18 49 1 0 18 50 1 0 21 51 1 0 21 52 1 0 21 53 1 0 23 54 1 0 23 55 1 0 23 56 1 0 29 57 1 0 30 58 1 0 33 59 1 0 33 60 1 0 36 61 1 0 37 62 1 0 38 63 1 0 M CHG 2 11 1 12 -1 M END