CDK 1030232201 33 37 0 0 0 0 0 0 0 0999 V2000 0.7145 0.8250 0.0000 O 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 1.4290 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1435 2.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8159 2.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 3.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 3.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.4751 0.0000 O 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 4.2870 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 3.0295 -1.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -0.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 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 3.8499 -1.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 0.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7159 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -2.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 -2.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -2.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -3.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 -3.5668 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 24 29 1 0 0 0 0 25 30 2 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 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 30 31 1 0 0 0 0 M END > CHEBI:210720 > 12beta-hydroxy-13alpha-ethoxyverruculogen TR-2 > 2 > (1S,2S,12S,15S)-2-ethoxy-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 > C24H31N3O6 > 457.527 > 457.22129 > 0 > O=C1N2[C@H](C(=O)N3[C@]1(O)[C@@H](OCC)C=4C5=C(C=C(OC)C=C5)NC4[C@@H]3CC(O)(C)C)CCC2 > InChI=1S/C24H31N3O6/c1-5-33-20-18-14-9-8-13(32-4)11-15(14)25-19(18)17(12-23(2,3)30)27-21(28)16-7-6-10-26(16)22(29)24(20,27)31/h8-9,11,16-17,20,25,30-31H,5-7,10,12H2,1-4H3/t16-,17-,20-,24-/m0/s1 > SGHOPSJVYXHVEZ-MEICDQCUSA-N $$$$