446981 -OEChem-10311712553D 53 53 0 1 0 0 0 0 0999 V2000 -0.4681 -0.1670 -1.7209 P 0 0 1 0 0 0 0 0 0 0 0 0 0.9853 0.4098 -1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 0.7899 -2.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 -1.6294 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 0.7185 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6500 -0.0342 -0.1472 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7897 0.1726 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -2.0846 0.9474 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8645 -1.5464 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 -1.3366 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 2.2247 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -3.5867 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 2.5137 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 2.9623 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 0.2592 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 -0.0798 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 0.2448 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 -0.0820 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2439 0.2717 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7077 -0.0204 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 0.5614 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.1491 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 0.6383 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 0.3596 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -1.9221 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -2.0670 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -1.7984 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -1.6886 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6401 -1.5541 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 2.5977 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9541 -4.1259 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -3.9775 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -3.8141 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 2.2427 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 3.5948 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 2.0557 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6504 2.8047 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9239 4.0420 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 2.6661 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 -0.2740 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 1.3306 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 -1.1451 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 0.4720 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 -0.3252 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 1.3084 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 0.6865 -3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6916 0.4743 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4581 -1.1491 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1326 1.3343 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9288 -0.2997 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8598 -1.0818 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0627 0.5626 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3242 0.2385 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 3 46 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 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 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 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 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 M END > DB08201 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WAVIZOVSJOXCKT-XHSDSOJGSA-N/SDF?record_type=3d > CCCCCCP(O)(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C > InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1 > WAVIZOVSJOXCKT-XHSDSOJGSA-N > C16H33O3P > 304.4052 > 304.216731434 > 2 > 53 > 35.77332100795619 > 1 > 1 > 0 > 1 > hexyl({[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid > 4.34 > 4.583997533999999 > -3.90 > 0 > 1 > -1 > 1.9272195527797429 > 46.53 > 84.04369999999999 > 8 > 1 > 3.84e-02 g/l > hexyl([(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxy)phosphinic acid > 0 $$$$