53389581 -OEChem-04242421562D 94 98 0 1 0 0 0 0 0999 V2000 8.2917 4.4489 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7134 2.0830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0963 0.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9810 9.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 5.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 6.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9279 2.9521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0619 3.4521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0619 4.4521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7187 1.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9279 4.9521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7939 3.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3248 2.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9440 5.9936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7939 4.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7300 1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1519 4.9589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9127 2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5091 1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0459 6.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1438 6.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8959 6.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8061 5.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3742 0.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1185 1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9126 7.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0376 7.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9772 8.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4199 4.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 4.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 2.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.7294 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4030 4.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2849 3.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3290 4.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6673 5.3714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0060 2.8694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4045 3.5597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9594 3.2858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7884 2.4742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4045 4.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0060 5.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1404 1.6854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8587 1.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6120 5.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8050 2.1678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5233 2.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0204 3.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9198 1.1951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2559 0.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9303 6.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5338 5.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0959 5.9274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5083 6.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4920 4.9524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3406 5.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1202 6.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0089 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8343 0.0853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5218 7.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1306 8.1795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4994 7.9142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2436 4.9622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 4.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 3.8956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 1.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 2.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 2.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 1.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 1.2294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 3.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 6.4194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.9194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 5.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 7.7663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 6.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 8.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 1 6 0 0 0 1 30 1 0 0 0 0 11 2 1 1 0 0 0 2 26 1 0 0 0 0 3 26 2 0 0 0 0 4 29 2 0 0 0 0 5 30 2 0 0 0 0 6 44 1 0 0 0 0 6 94 1 0 0 0 0 7 44 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 1 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 45 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 46 1 1 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 47 1 6 0 0 0 13 16 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 1 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 25 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 27 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 29 1 0 0 0 0 28 73 1 0 0 0 0 30 31 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 32 77 1 0 0 0 0 33 34 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 39 2 0 0 0 0 34 40 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 38 1 0 0 0 0 37 41 2 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 38 44 1 0 0 0 0 38 86 1 0 0 0 0 39 41 1 0 0 0 0 39 87 1 0 0 0 0 40 42 2 0 0 0 0 40 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 43 93 1 0 0 0 0 M END > 53389581 > 1 > 1020 > 7 > 1 > 6 > AAADcfB8OABAAAAAAAAAAAAAAAAAAaIAAAAwYMEAAAAAAGDBAAAAGgQACAAAD0SE2ACyCIAABgiIAqDSCAACAAAgABAIiAEAAMgIIDKgFRCCYAAkwAEoiQeKyPCPwAAAAAAAAACgAAUAACgAAYAADAAAAA== > S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-yl] ethanethioate;2-(4-isobutylphenyl)propanoic acid > ethanethioic acid S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-7-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]yl] ester;2-[4-(2-methylpropyl)phenyl]propanoic acid > S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;2-[4-(2-methylpropyl)phenyl]propanoic acid > S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;2-[4-(2-methylpropyl)phenyl]propanoic acid > S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-bis(oxidanylidene)spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate;2-[4-(2-methylpropyl)phenyl]propanoic acid > ethanethioic acid S-[(7R,8R,9S,10R,13S,14S,17R)-3,5'-diketo-10,13-dimethyl-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-yl] ester;2-(4-isobutylphenyl)propionic acid > InChI=1S/C24H32O4S.C13H18O2/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h12,17-19,21H,4-11,13H2,1-3H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/t17-,18-,19+,21+,22-,23-,24+;/m0./s1 > AEFUWGUOCQFPDV-FXFKJASFSA-N > 622.33281048 > C37H50O6S > 622.9 > CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C > CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C > 123 > 622.33281048 > 0 > 44 > 7 > 1 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 18 1 6 10 46 5 12 47 6 15 24 5 11 2 5 34 39 8 34 40 8 37 41 8 37 42 8 38 43 3 39 41 8 40 42 8 8 19 5 9 45 6 $$$$