65094 -OEChem-02072018353D 75 78 0 1 0 0 0 0 0999 V2000 7.7941 -1.4700 0.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2074 -1.6738 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 1.1690 -0.2192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1718 0.0153 -1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7005 0.0964 -1.0753 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2774 0.0986 0.3703 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9617 0.8085 -0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0301 1.0630 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 0.2204 0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6148 -0.0038 -2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.1204 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 0.3952 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.0827 -1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 1.8793 -0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1545 2.5765 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 -0.7053 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -0.1936 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 -1.2828 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3055 1.6679 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -0.9647 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 -0.3885 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 1.4562 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 -1.3899 0.7985 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7997 2.3097 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 0.1671 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3284 -0.1848 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8771 -1.5040 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9654 -1.4798 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 -2.7198 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -0.9314 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 1.0184 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -0.8916 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -0.0899 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 0.1212 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 1.8657 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 -0.9910 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 0.7157 -3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 2.1403 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 0.9419 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 1.2127 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -0.4447 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 -0.9180 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -2.0173 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 2.7728 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 3.3681 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 2.7660 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 2.7263 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -1.1353 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 0.5541 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -1.9466 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 2.3592 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 1.7512 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 2.0397 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2733 -1.7367 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -0.0635 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 0.5694 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -0.7406 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 2.2745 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 1.3417 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -2.3835 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 1.4559 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 2.8413 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 3.0217 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 0.2908 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -0.6596 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0846 -2.1142 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9982 0.6364 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3931 -0.2287 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4806 -2.3728 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9783 -1.4342 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5539 -0.6203 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 -2.7383 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5799 -3.6500 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 -2.7391 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1569 -1.7126 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 66 1 0 0 0 0 2 27 1 0 0 0 0 2 75 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M END > DB04705 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/INBGSXNNRGWLJU-ZHHJOTBYSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O > InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 > INBGSXNNRGWLJU-ZHHJOTBYSA-N > C27H46O2 > 402.6529 > 402.349780716 > 2 > 75 > 1.1891027764819373e-08 > 51.11100506322297 > 1 > 2 > 0 > 0 > (1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol > 5.95 > 5.641774345666667 > -6.22 > 0 > 0 > 4 > 0 > 18.5307684666132 > 18.20428950550382 > -1.0189696786971738 > 40.46 > 122.45259999999998 > 5 > 0 > 2.44e-04 g/l > L-threoninol > 0 $$$$