62709 -OEChem-10051719363D 52 53 0 1 0 0 0 0 0999 V2000 0.9185 -0.0311 -2.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 1.5325 1.1036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 0.0935 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 0.8064 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 0.6870 -1.5597 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3868 0.7331 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1047 -1.4351 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 0.4117 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 2.1982 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 -0.7162 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -2.0729 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.1372 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 -2.0261 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 1.2182 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 2.6564 -3.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 1.4747 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 2.9168 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -3.4384 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 0.1474 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -3.3917 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 1.5030 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -4.0979 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 0.9675 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 0.4518 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 1.8613 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 0.5245 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 1.1162 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 2.4377 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 2.7862 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -1.2462 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 -0.8254 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -1.2468 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -1.5736 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -0.8229 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -1.5609 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 1.6478 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 0.1257 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 2.3830 -3.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 3.7458 -3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 2.2277 -3.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 0.5545 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 1.6103 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2659 2.2641 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 3.3407 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 3.0241 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 3.5553 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -3.9883 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 -0.2803 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -3.9034 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 2.1376 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -5.1602 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 1.1859 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 12 34 1 0 0 0 0 13 20 2 0 0 0 0 13 35 1 0 0 0 0 14 21 2 0 0 0 0 14 36 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 23 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > DB01498 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QIRAYNIFEOXSPW-YLJYHZDGSA-N/SDF?record_type=3d > CC[C@@H](O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 > InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1 > QIRAYNIFEOXSPW-YLJYHZDGSA-N > C21H29NO > 311.4611 > 311.224914555 > 2 > 52 > 0.9973240327552653 > 36.896526070113744 > 1 > 1 > 0 > 1 > (3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-ol > 4.21 > 4.443643929666666 > -4.39 > 0 > 1 > 2 > 1 > 14.523448000838789 > 9.571360351013027 > 23.47 > 108.70610000000002 > 7 > 1 > 1.28e-02 g/l > biotin > 1 $$$$