10114 -OEChem-10051722583D 80 84 0 1 0 0 0 0 0999 V2000 6.7804 -1.8284 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -1.3875 2.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 -3.0159 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 -1.3415 0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 1.2983 0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0796 -0.2382 0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5167 -0.1280 0.6561 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5336 1.0753 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5675 0.2024 -0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8900 2.2121 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 0.0402 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 1.5796 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -0.0653 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -0.0213 0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5425 1.3836 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3134 2.4221 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -1.7248 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 2.2754 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.8156 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 2.0460 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.5621 -0.7563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6649 0.5931 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -2.0072 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 0.5262 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -0.9201 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -0.7879 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 1.2802 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.0039 -1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3637 0.4021 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 0.8579 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 0.1771 -2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 2.0411 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -1.7923 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -1.7728 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.7374 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 -0.4922 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 2.9082 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 2.8801 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 1.4870 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 2.3167 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -0.5277 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 3.0316 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 3.0286 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.3709 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -2.0472 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 3.2774 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.8870 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 1.6434 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 2.0147 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 3.1102 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -2.1877 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.4407 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 0.3066 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 1.6625 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -1.5483 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 -3.0848 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 1.0408 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 -0.5463 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 0.6755 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -0.5457 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -1.9205 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.4700 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 2.2852 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 0.9161 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 0.3473 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 0.8902 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 0.5925 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 0.8035 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 1.9079 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 -0.4131 -3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 1.2305 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.1042 -2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 1.4583 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 2.1198 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 3.0509 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -1.2582 -3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -2.7801 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -1.9474 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2637 -1.4534 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 -3.5317 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 79 1 0 0 0 0 2 19 2 0 0 0 0 3 34 1 0 0 0 0 3 80 1 0 0 0 0 4 34 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 26 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 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 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 M END > DB13089 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MPDGHEJMBKOTSU-YKLVYJNSSA-N/SDF?record_type=3d > [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O > InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 > MPDGHEJMBKOTSU-YKLVYJNSSA-N > C30H46O4 > 470.694 > 470.339609961 > 4 > 80 > 55.22401110526397 > 1 > 2 > 0 > 0 > (2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid > 5.45 > 6.031328036333333 > -5.44 > 0 > 5 > -1 > 19.48941909028516 > 4.444331881347185 > -0.8351069321304386 > 74.6 > 134.2685 > 1 > 0 > 1.72e-03 g/l > jintan > 0 $$$$