capobenic acid CDK 0223171736 null 23 23 0 0 0 0 0 0 0 0999 V2000 -3.9330 -3.2140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -3.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -4.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -4.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -0.7374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 -1.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -2.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 M END > CHEBI:135388 > capobenic acid > 2 > capobenate sodium > C16H23NO6 > 325.358 > 325.15254 > 0 > O(C)C1=C(OC)C=C(C=C1OC)C(NCCCCCC(O)=O)=O > InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19) > MPTXLVRHYGBOQY-UHFFFAOYSA-N > 21434-91-3 $$$$