Ketcher 03252016082D 1 1.00000 0.00000 0 29 30 0 1 0 999 V2000 9.1825 -5.1629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4428 -5.1651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9208 -3.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9107 -6.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4428 -8.1642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -7.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6525 -3.1752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1927 -2.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -4.1653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3086 -8.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7748 -6.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1743 -7.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6456 -5.1746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0500 -4.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3086 -6.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9140 -5.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3086 -5.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4428 -7.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 -3.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7815 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 -6.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 -5.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7850 -3.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1893 -3.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -5.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1743 -8.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6423 -6.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0402 -8.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5064 -6.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 1 1 6 0 0 17 1 1 6 0 0 2 17 1 0 0 0 2 22 1 0 0 0 3 19 1 0 0 0 3 23 1 0 0 0 16 4 1 1 0 0 18 5 1 1 0 0 21 6 1 6 0 0 23 7 1 1 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 26 2 0 0 0 11 27 2 0 0 0 15 12 1 6 0 0 12 26 1 0 0 0 20 13 1 6 0 0 13 27 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 20 1 0 0 0 18 21 1 0 0 0 19 24 1 1 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 25 1 1 0 0 26 28 1 0 0 0 27 29 1 0 0 0 M END > CHEBI:147136 > alpha-D-GlcpNAc-(1->4)-beta-D-GlcpNAc > An α-D-GlcpNAc-(1→4)-D-GlcpNAc in which the carbon bearing the anomeric hydroxy group has β configuration. > 3 > WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a2122h-1a_1-5_2*NCC/3=O]/1-2/a4-b1; N-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > GlcNAc(a1-4)b-GlcNAc; 2-acetamido-4-O-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranose; 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->4)-2-acetamido-O-2-deoxy-beta-D-glucopyranose; 2-acetamido-2-deoxy-alpha-D-gluco-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-gluco-hexopyranose > C16H28N2O11 > 424.403 > 424.16931 > 0 > O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO > InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-/m1/s1 > CDOJPCSDOXYJJF-MVGRPQHISA-N $$$$