4642 -OEChem-10051719133D 53 55 0 1 0 0 0 0 0999 V2000 -2.7616 0.1546 1.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -0.0298 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -0.3332 2.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -1.2682 -0.1868 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 1.0904 0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 -1.0465 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 -0.8904 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -2.3654 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 0.1409 0.7422 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4192 -2.0918 -1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -3.5643 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -3.4016 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 1.5208 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -0.1069 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 2.5940 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 1.6465 -1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -0.2359 1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 3.8551 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 2.9076 -1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -0.1109 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -1.1909 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 0.0208 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 4.0120 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 1.2580 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 -2.5647 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -1.1150 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 0.0087 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0204 -0.7987 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -2.5296 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -2.3548 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 -1.9764 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -2.1246 -2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 -4.4795 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -3.6832 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 -3.4281 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 -4.2447 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 0.5645 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 2.5147 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 0.8143 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 0.5446 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -1.2120 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 4.7166 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 3.0310 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -2.0951 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 -1.1075 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -0.1422 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 0.1623 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 4.9944 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 1.5044 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 2.1118 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 -3.2861 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 -2.9764 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -2.4825 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 37 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 20 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > DB00383 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DUDKAZCAISNGQN-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 > InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3 > DUDKAZCAISNGQN-UHFFFAOYSA-N > C20H28N2O3 > 344.4479 > 344.209992772 > 4 > 53 > 0.9946330691417142 > 38.332494583040514 > 1 > 1 > 0 > 1 > (1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate > 2.89 > 2.624536100999999 > -3.78 > 1 > 1 > 3 > 1 > 11.53647600020246 > 9.270321766254765 > 62.13 > 97.131 > 6 > 1 > 5.67e-02 g/l > tetrahydrofolic acid > 0 $$$$