CDK 1030232200 33 35 0 0 0 0 0 0 0 0999 V2000 2.1434 0.0000 0.0000 O 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 0.7144 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 0.0000 0.0000 C 0 0 2 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 -0.7144 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -2.8875 0.0000 C 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 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -3.7125 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 -3.5723 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -1.2375 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 -2.1434 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2869 -2.8875 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 -2.8579 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -2.4750 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 5 3 1 6 0 0 0 6 5 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 1 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 9 11 1 6 0 0 0 12 9 1 0 0 0 0 10 13 1 6 0 0 0 12 14 1 1 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 2 0 0 0 0 28 33 2 0 0 0 0 10 12 1 0 0 0 0 26 32 1 0 0 0 0 29 33 1 0 0 0 0 M END > CHEBI:206794 > Nabscebetain B > 2 > [(1R,2R,3R,4R,6S)-4-carbamoyloxy-2,3-dihydroxy-6-[(3-hydroxybenzoyl)amino]cyclohexyl] 2-hydroxy-6-methylbenzoate > C22H24N2O9 > 460.439 > 460.14818 > 0 > O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2=C(O)C=CC=C2C)[C@H](C1)NC(=O)C3=CC(O)=CC=C3)N > InChI=1S/C22H24N2O9/c1-10-4-2-7-14(26)16(10)21(30)33-19-13(9-15(32-22(23)31)17(27)18(19)28)24-20(29)11-5-3-6-12(25)8-11/h2-8,13,15,17-19,25-28H,9H2,1H3,(H2,23,31)(H,24,29)/t13-,15+,17-,18+,19+/m0/s1 > SAMSFFYLHHWKPS-AVCZALEUSA-N $$$$