47936 -OEChem-10051719583D 63 65 0 1 0 0 0 0 0999 V2000 2.4734 0.4384 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -1.1038 1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 1.8416 -1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 2.7526 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -2.6898 1.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -3.3435 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 3.8471 1.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.1679 -0.4205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7932 0.0728 0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4965 -1.0376 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1363 0.3186 -0.5573 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3755 0.0487 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 1.4503 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7151 -2.4867 0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3550 1.4765 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8611 -1.3184 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -2.5107 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -1.2344 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -2.1941 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.5583 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 1.1218 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 0.3310 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -0.6766 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8410 -1.8866 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -0.1607 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -1.0611 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 3.8270 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -0.2259 2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 5.0131 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 -0.0425 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 2.1965 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -3.3626 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 1.4029 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 -1.3889 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -1.3943 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 -3.4220 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 -2.5607 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -0.2593 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -1.8219 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -1.7302 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 1.2543 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -0.3539 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 0.9878 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 1.0461 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9956 1.0026 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 2.1383 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -0.3614 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 1.3474 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 0.2442 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -2.7827 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -1.7255 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -0.4340 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 2.7014 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -2.8648 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -0.9325 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 0.1793 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 0.7083 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -2.0639 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.5679 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.8026 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 5.2590 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 5.8728 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 4.8057 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 52 1 0 0 0 0 3 13 1 0 0 0 0 3 53 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 0 0 0 5 54 1 0 0 0 0 6 19 2 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > DB02587 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OHCQJHSOBUTRHG-KGGHGJDLSA-N/SDF?record_type=3d > [H][C@]1(O)CCC(C)(C)[C@]2([H])[C@]([H])(O)[C@]([H])(OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]12C)C=C > InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 > OHCQJHSOBUTRHG-KGGHGJDLSA-N > C22H34O7 > 410.5012 > 410.230453442 > 6 > 63 > -2.738751014595678e-05 > 43.3167268662107 > 1 > 3 > 0 > 1 > (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate > 1.28 > 1.3561156043333333 > -2.57 > 0 > 0 > 3 > 0 > 13.75077880199359 > 11.565563566057115 > -2.9791749004319144 > 113.28999999999999 > 104.46809999999999 > 3 > 1 > 1.10e+00 g/l > biotin > 0 $$$$