72326 -OEChem-07282216333D 82 86 0 1 0 0 0 0 0999 V2000 -6.0058 1.3789 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -2.8314 1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -0.9762 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8981 -0.8888 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2427 0.4621 0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7525 0.1825 0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7961 0.5700 0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2123 0.2106 -0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8884 -1.1708 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5616 -0.5067 -0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6430 -2.2725 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.9706 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.5008 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.5576 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -2.2062 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -1.9184 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 1.1792 0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1401 -0.4497 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.9937 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.8445 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -1.5094 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -0.4828 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 0.5487 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 0.4355 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 1.0231 -0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6317 2.0233 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -1.6739 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 2.5873 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -1.0311 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 -1.3192 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 2.7785 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 3.6205 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 0.7580 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.1269 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 0.4267 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 -0.2535 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -2.9642 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -2.7480 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -2.9975 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.7724 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 1.2865 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 2.5047 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 2.0025 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 2.2401 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 -3.2040 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -1.9573 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -2.6394 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -2.2679 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 1.1661 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 2.4802 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 2.6511 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 -0.7768 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 -1.5737 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -1.6484 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -2.5010 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -0.8572 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.4096 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -1.2281 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 0.4826 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 0.4355 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 1.1272 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 0.8693 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -0.5982 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 0.9630 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 1.1309 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 3.0412 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 1.8291 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -1.9110 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -0.9493 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 -1.0092 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -0.4547 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 -2.0728 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8197 -1.2242 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 -2.3821 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 -1.0400 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 2.2943 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -3.5907 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 2.4166 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 3.8418 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 2.2855 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 4.6385 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 3.4742 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 76 1 0 0 0 0 2 27 1 0 0 0 0 2 77 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 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 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 28 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 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 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END > DB16890 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FVWJYYTZTCVBKE-ROUWMTJPSA-N/SDF?record_type=3d > [H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C > InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 > FVWJYYTZTCVBKE-ROUWMTJPSA-N > C30H50O2 > 442.728 > 442.38108085 > 2 > 82 > 1.9647833318660543e-08 > 54.761879558691625 > 1 > 2 > 0 > 0 > (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol > 5.34 > 6.167275324333334 > -6.14 > 0 > 0 > 5 > 0 > 19.48943339017772 > 18.849606698531858 > -0.6518587038951265 > 40.46 > 132.68299999999996 > 2 > 0 > 3.21e-04 g/l > tanshinone I > 0 $$$$