15478 -OEChem-12101913383D 62 66 0 1 0 0 0 0 0999 V2000 -1.5563 1.5115 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -3.2526 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 0.4417 -0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8841 -0.2747 0.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1841 1.9996 0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 0.5549 -0.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7265 0.7088 0.6032 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2917 -0.8654 0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7229 -0.4174 0.1992 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1393 -0.2480 0.8755 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2497 -1.9493 -0.2912 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6976 1.1804 0.5732 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0872 -1.7991 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -0.8615 -0.9231 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7241 0.7866 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3274 2.1053 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 2.2810 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 -0.0186 -2.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1737 -1.2941 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -1.1336 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 1.3569 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -0.4513 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -1.1163 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 0.2851 -1.3703 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7721 -0.3085 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 -1.1810 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 0.9644 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5092 0.9952 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 0.6436 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 -0.3364 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -1.9088 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 1.3311 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -2.5969 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -1.9959 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 -1.8690 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 0.4419 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 1.8475 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 2.8769 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 2.2967 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 3.2640 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 2.3019 2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6607 0.6260 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 -0.6911 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 -2.3160 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0858 -1.2214 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 -2.1179 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 -1.1103 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 -0.3956 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 1.3444 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 2.3425 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -1.4871 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 -0.2317 2.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 0.1917 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -1.8607 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 -1.3209 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 0.4118 -2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 1.4749 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 -3.4246 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1908 -1.9066 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5191 -1.7001 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6426 1.8401 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 -0.2349 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 57 1 0 0 0 0 2 11 1 0 0 0 0 2 58 1 0 0 0 0 3 24 1 0 0 0 0 3 62 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 M END > DB03671 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SHIBSTMRCDJXLN-KCZCNTNESA-N/SDF?record_type=3d > [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)C1=CC(=O)OC1 > InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 > SHIBSTMRCDJXLN-KCZCNTNESA-N > C23H34O5 > 390.5131 > 390.240624198 > 4 > 62 > 42.70450467207755 > 1 > 3 > 0 > 1 > 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-3a,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one > 1.60 > 1.8365435200000007 > -3.79 > 0 > 5 > 0 > 13.97182822710569 > 7.151116400229596 > -1.3569547719289878 > 86.99000000000001 > 105.15609999999997 > 1 > 1 > 6.32e-02 g/l > digoxigenin > 0 $$$$