6335910 -OEChem-03192406052D 30 27 0 0 0 0 0 0 0999 V2000 0.0000 3.7130 0.0000 Ca 0 0 0 0 0 15 0 0 0 0 0 0 5.2690 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 3.7320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 6.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3365 7.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7384 7.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 7.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 2.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 1.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 3.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 3.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 4.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 7.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 7.6990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 6.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6044 6.2690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 30 1 0 0 0 0 10 18 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 6335910 > 1 > 267 > 9 > 5 > 5 > AAADccBzOAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADESAgAQDCALAAgAYAACQCAIAAAAAAAAAAIFIAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > InChI=1S/C6H8O7.C2H4N2.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-4-2-3;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,1H3; > SJLURGNXYPTBKK-UHFFFAOYSA-N > 288.0270416 > C8H12CaN2O7 > 288.27 > CNC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Ca] > CNC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Ca] > 168 > 288.0270416 > 0 > 18 > 0 > 0 > 0 > 0 > 0 > 3 > 2 > 1 5 255 $$$$