5311412 -OEChem-10051719253D 61 64 0 1 0 0 0 0 0999 V2000 -0.3564 -2.1074 -1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 0.1280 -0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2296 -0.1013 1.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -0.1785 -0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8423 1.0404 0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0757 0.3025 0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5532 0.9257 -0.6199 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2741 -0.3432 -0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1567 1.8109 0.0216 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7138 2.2382 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 -1.4167 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -1.6234 -0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7597 -0.4757 -0.5653 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3741 2.2005 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -0.4053 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 0.1007 1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 -0.4448 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 2.0849 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 0.8560 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 2.7693 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -0.7666 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 -1.6280 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 -1.9217 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 0.9699 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5639 -1.5212 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2069 -0.2098 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 -2.2837 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 1.1154 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 0.8365 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 -0.1668 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 1.9232 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 2.4506 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 3.1415 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9874 -1.3329 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -2.3257 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -2.4258 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 3.0619 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 2.4135 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 -1.4051 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -0.2941 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7384 0.3087 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 0.7107 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 -0.9277 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0656 0.3916 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 2.0386 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3532 2.9958 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 2.8445 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 2.4521 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 3.7766 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 -1.8048 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 -0.6119 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 -0.1177 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -2.6254 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -1.3644 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -2.2683 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -2.4730 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 1.9313 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0179 -2.3894 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -3.3583 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -1.7497 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 -2.0194 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 54 1 0 0 0 0 2 17 2 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 20 47 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 25 2 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > DB00896 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QTTRZHGPGKRAFB-OOKHYKNYSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](C)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1 > QTTRZHGPGKRAFB-OOKHYKNYSA-N > C24H34O3 > 370.533 > 370.250794955 > 3 > 61 > 42.912983745809996 > 1 > 1 > 0 > 1 > (1S,2R,10S,11S,13R,14S,15S,17S)-17-hydroxy-2,13,14,15-tetramethyl-14-propanoyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one > 3.64 > 4.381232338666667 > -4.48 > 0 > 4 > 0 > 19.85963298156634 > 18.76198652282969 > -0.20923848180833093 > 54.370000000000005 > 109.06759999999997 > 2 > 1 > 1.21e-02 g/l > rimexolone > 0 $$$$