CDK 1030232201 38 42 0 0 0 0 0 0 0 0999 V2000 5.7158 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3163 2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8592 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4723 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1368 2.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2587 -2.4569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 -2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 -1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 -3.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -3.1245 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 3.6479 -3.7919 0.0000 O 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 3.9835 -4.5455 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 5 3 1 1 0 0 0 3 6 1 0 0 0 0 4 7 1 1 0 0 0 4 8 1 0 0 0 0 9 4 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 13 8 1 0 0 0 0 9 14 1 6 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 1 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 15 17 2 0 0 0 0 21 24 1 0 0 0 0 31 33 1 0 0 0 0 M END > CHEBI:210725 > 12beta-hydroxy-13alpha-butoxyethoxyverruculogen TR-2 > 2 > (1S,2S,12S,15S)-2-(2-butoxyethoxy)-1-hydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione > C28H39N3O7 > 529.634 > 529.27880 > 0 > O=C1N2[C@H](C(=O)N3[C@]1(O)[C@@H](OCCOCCCC)C=4C5=C(C=C(OC)C=C5)NC4[C@@H]3CC(O)(C)C)CCC2 > InChI=1S/C28H39N3O7/c1-5-6-12-37-13-14-38-24-22-18-10-9-17(36-4)15-19(18)29-23(22)21(16-27(2,3)34)31-25(32)20-8-7-11-30(20)26(33)28(24,31)35/h9-10,15,20-21,24,29,34-35H,5-8,11-14,16H2,1-4H3/t20-,21-,24-,28-/m0/s1 > ZBXZIGNWODTNTI-FMAFCICHSA-N $$$$