9838022 -OEChem-10051720493D 39 39 0 1 0 0 0 0 0999 V2000 -2.6742 -1.9404 -1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -0.9323 0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 1.4549 0.2583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4955 0.8831 -0.2476 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0447 -0.2624 0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 2.6455 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 0.3640 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 1.9787 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 3.3188 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -0.2856 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 0.0654 1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -1.4613 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -2.0076 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 -1.2829 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -0.9318 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -1.6060 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 0.5000 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 1.8467 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 0.1611 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -1.0046 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 3.4237 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5547 2.3369 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 2.6778 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 1.5639 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 2.5449 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 4.2080 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 2.6537 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 3.6343 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 -0.0366 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 0.5837 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -0.6677 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -2.0575 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 -2.1049 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 -2.7911 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -1.6121 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -2.4684 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -1.1835 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 -2.3819 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -1.5909 -2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 39 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > DB06204 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KWTWDQCKEHXFFR-SMDDNHRTSA-N/SDF?record_type=3d > CC[C@H]([C@@H](C)CN(C)C)C1=CC(O)=CC=C1 > InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1 > KWTWDQCKEHXFFR-SMDDNHRTSA-N > C14H23NO > 221.3385 > 221.177964363 > 2 > 39 > 0.9967421718105077 > 26.584596110174548 > 1 > 1 > 0 > 1 > 3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol > 3.47 > 2.9585336273557528 > -2.45 > 0 > 1 > 1 > 1 > 10.27711538224564 > 9.604633592123502 > 23.47 > 69.5588 > 5 > 1 > 7.80e-01 g/l > biotin > 1 $$$$