6918462 CDK 1106202311 39 43 0 0 0 0 0 0 0 0999 V2000 4.5587 1.1832 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9304 -0.9677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 -3.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 -3.5299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 -0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 4.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -3.5623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9795 -3.1498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9795 -2.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -3.4761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2650 -1.9122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5505 -3.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 -4.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 -1.6742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5505 -2.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 -2.8441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2533 -4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 -2.0450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7074 -1.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -2.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 -4.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -1.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5637 -1.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 -0.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8795 -0.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 3.1488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8076 3.9031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9848 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8068 1.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 3.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 4.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0558 4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -2.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4262 2.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 4.5441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 14 2 1 1 0 0 0 2 26 1 0 0 0 0 17 3 1 6 0 0 0 4 16 2 0 0 0 0 5 26 2 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 6 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 1 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 6 0 0 0 10 17 1 0 0 0 0 10 22 1 1 0 0 0 11 15 1 0 0 0 0 11 23 1 1 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 1 0 0 0 19 25 1 0 0 0 0 25 27 2 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 38 1 1 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 29 39 1 6 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 34 35 1 0 0 0 0 M END > CHEBI:166679 > Retapamulin > 2 > [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulanyl]acetate > C30H47NO4S > 517.770 > 517.32258 > 0 > S(C1C[C@@]2(N([C@](C1)(CC2)[H])C)[H])CC(O[C@H]3[C@]4([C@]5([C@@]([C@H]([C@H](O)[C@](C3)(C)C=C)C)(CC[C@H]4C)CCC5=O)[H])C)=O > InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22?,24-,26+,27+,28-,29+,30+/m1/s1 > STZYTFJPGGDRJD-FJJJPKKESA-N > LSM-45949 $$$$