439501 -OEChem-10051719293D 85 90 0 1 0 0 0 0 0999 V2000 4.1241 1.3941 -0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1811 0.6833 -1.9564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -3.0452 0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 -1.9072 -1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -1.2917 -3.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 0.0992 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5514 -0.0087 0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4406 0.5588 1.9515 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7036 2.2758 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2647 2.7720 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5626 1.1735 -1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1614 -1.0831 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -0.7181 -0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9159 0.3969 -0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2674 0.4919 0.0313 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9980 -0.8667 0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4199 -0.7735 -1.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0677 0.6672 -1.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7227 -2.0642 -0.0997 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0215 -1.9390 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 -0.5776 1.2693 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2227 1.7698 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 0.9920 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 1.7267 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -1.7720 -0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3896 0.4284 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 1.0795 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 -1.2498 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6189 -1.3684 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 -1.3523 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 0.0614 0.9801 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3822 -0.0300 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5235 -0.9134 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 1.2475 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 1.0750 0.8576 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0786 1.2703 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 1.6327 -0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6181 0.5850 -0.6673 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3516 -0.4840 1.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3579 0.0031 0.5379 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0407 -0.9391 2.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -0.4506 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 0.1389 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 -2.4530 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -1.7476 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -2.9163 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 -1.4904 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 2.4972 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 2.1567 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2559 0.6410 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 2.0865 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 2.7173 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 1.5635 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -2.7804 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 1.2270 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 -0.1017 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 2.0441 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7742 1.2348 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -2.2522 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 -0.5816 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 -2.3264 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 -1.5279 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -0.6706 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 -1.4181 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 -2.0523 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 0.3220 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 1.1638 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 0.0659 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -3.8849 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -2.5724 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8734 -1.4629 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 -1.6126 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -2.1570 -2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 2.1338 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1037 1.9178 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 1.9731 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1148 -0.2174 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -1.3389 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0298 0.7638 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8763 3.0987 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6969 -1.7968 2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2952 -1.2229 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6308 -0.1255 3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2065 0.4848 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 -1.3420 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 67 1 0 0 0 0 2 18 1 0 0 0 0 2 68 1 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 25 1 0 0 0 0 4 70 1 0 0 0 0 5 28 1 0 0 0 0 5 73 1 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 33 1 0 0 0 0 7 36 1 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 36 2 0 0 0 0 10 37 1 0 0 0 0 10 80 1 0 0 0 0 11 38 1 0 0 0 0 11 84 1 0 0 0 0 12 40 1 0 0 0 0 12 85 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 32 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 36 1 0 0 0 0 34 74 1 0 0 0 0 35 37 1 0 0 0 0 35 75 1 0 0 0 0 37 38 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 M END > DB01092 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LPMXVESGRSUGHW-HBYQJFLCSA-N/SDF?record_type=3d > [H][C@@]12CC[C@]3(O)C[C@H](C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 > LPMXVESGRSUGHW-HBYQJFLCSA-N > C29H44O12 > 584.6525 > 584.283276872 > 11 > 85 > -0.3970514146604933 > 59.91585964685343 > 0 > 8 > 0 > 0 > 4-[(1R,3aS,3bR,5aS,7S,9R,9aR,9bS,10R,11aR)-3a,5a,9,10-tetrahydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one > -1.03 > -2.7818058896666673 > -2.10 > 0 > 0 > 6 > -1 > 12.210394291601636 > 7.181446894362235 > -2.8503841755458543 > 206.59999999999997 > 140.83379999999994 > 4 > 0 > 4.61e+00 g/l > biotin > 0 $$$$