CDK 1028232200 32 36 0 0 0 0 0 0 0 0999 V2000 5.0706 2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 2.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 0.9920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2365 1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 0.9920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9242 0.2775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8792 1.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 0.2775 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2742 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 1.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4355 0.4765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4740 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4740 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 0.2775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6867 -0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 1.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0900 -0.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8865 1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 0.9920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8971 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 3 5 1 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 4 8 1 6 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 11 6 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 1 0 0 0 7 14 1 6 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 19 11 1 0 0 0 0 11 20 1 1 0 0 0 12 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 1 0 0 0 24 27 1 1 0 0 0 28 25 1 0 0 0 0 28 29 1 6 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 27 28 1 0 0 0 0 M END > CHEBI:197835 > Asporyzin A > 2 > (1S,2S,5S,7R,9S,10R,13S)-1,2,9-trimethyl-7-(2-methylprop-1-enyl)-6-oxa-22-azapentacyclo[11.10.0.02,10.05,9.016,21]tricosa-16,18,20-triene-15,23-dione > C28H37NO3 > 435.608 > 435.27734 > 0 > O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@H]([C@]5([C@@H](O[C@H](C5)C=C(C)C)CC4)C)CC3)C)C)C=CC=C2 > InChI=1S/C28H37NO3/c1-17(2)14-19-16-26(3)23-11-10-18-15-22(30)20-8-6-7-9-21(20)29-25(31)28(18,5)27(23,4)13-12-24(26)32-19/h6-9,14,18-19,23-24H,10-13,15-16H2,1-5H3,(H,29,31)/t18-,19-,23-,24-,26-,27-,28+/m0/s1 > WPOJQZPWCWZDGM-VSUSBFIXSA-N $$$$