153976 -OEChem-10051722443D 61 65 0 1 0 0 0 0 0999 V2000 -1.5955 1.7053 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 -2.2426 -0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 0.0797 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 1.4731 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 0.5969 -0.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6230 0.7784 0.5726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5009 -0.7470 0.3713 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5499 -0.4438 0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0004 -0.2336 0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6012 1.1019 0.3704 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6832 -0.8543 -0.6796 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5012 -1.9304 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -1.7193 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 0.6296 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 2.0908 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 2.2980 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 -0.3244 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 -1.3953 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.7831 1.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 1.0222 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 -0.1874 2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 -1.4697 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 -0.1540 -1.4573 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9821 -0.1278 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -0.6785 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 1.1761 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9967 0.3392 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 0.8940 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -0.5621 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 1.3043 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -2.1075 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -2.8598 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -1.6895 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -2.6003 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 0.2903 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 1.6398 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 2.9458 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 2.1147 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 3.2060 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 2.4921 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 0.1859 -2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 -1.1292 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -2.3621 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 -1.2707 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 0.0134 2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 -1.7363 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -0.6662 2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 0.9403 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 1.9585 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 0.5518 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.1592 2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 0.0662 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 -2.2723 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 -1.7378 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 -0.2195 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 1.7699 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 -2.6547 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1964 -1.6842 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 1.9886 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5094 0.9075 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9810 0.4143 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 56 1 0 0 0 0 2 11 1 0 0 0 0 2 57 1 0 0 0 0 3 23 1 0 0 0 0 3 60 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 61 1 0 0 0 0 M END > DB12350 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AEAPORIZZWBIEX-DTBDINHYSA-N/SDF?record_type=3d > C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@]2(O)C1=COC=C1 > InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1 > AEAPORIZZWBIEX-DTBDINHYSA-N > C23H34O4 > 374.521 > 374.245709575 > 3 > 61 > 41.785976311122404 > 1 > 3 > 0 > 1 > (1S,2S,5S,7R,10R,11S,14R,15S)-14-(furan-3-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,11,14-triol > 2.86 > 2.9108981473333335 > -4.03 > 0 > 5 > 0 > 14.24466264638859 > 13.218209198065416 > -1.3444087999039671 > 73.83000000000001 > 103.09789999999998 > 1 > 1 > 3.47e-02 g/l > (1S,2S,5S,7R,10R,11S,14R,15S)-14-(furan-3-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,11,14-triol > 0 $$$$