CDK 1028232203 32 35 0 0 0 0 0 0 0 0999 V2000 3.0823 1.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 0.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -0.3356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6985 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 -1.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.2375 0.0000 C 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 6.0341 -0.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.6500 0.0000 C 0 0 0 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 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 -0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 1.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1901 -1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8847 -1.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6500 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 1.4290 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 -2.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 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 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 7 4 1 1 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 11 7 1 0 0 0 0 8 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 1 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 2 0 0 0 0 19 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 28 32 2 0 0 0 0 5 6 1 0 0 0 0 20 27 1 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 M END > CHEBI:200234 > Isoravenelone > 2 > methyl (2S,3R)-3-[(5E)-5-benzylidene-4-hydroxy-2-oxouran-3-yl]-2,3-diphenylpropanoate > C27H22O5 > 426.468 > 426.14672 > 0 > O=C1O/C(=C/C2=CC=CC=C2)/C(=C1[C@@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)C(=O)OC)O > InChI=1S/C27H22O5/c1-31-26(29)23(20-15-9-4-10-16-20)22(19-13-7-3-8-14-19)24-25(28)21(32-27(24)30)17-18-11-5-2-6-12-18/h2-17,22-23,28H,1H3/b21-17+/t22-,23+/m0/s1 > DFRUUMWSIQRNGP-LUKBHGRQSA-N $$$$