9 9 0 0000 0 0 0 0 0999 V2000 0.0000 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.1518 -2.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 2.3037 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.4555 -2.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 4.6073 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 5.7591 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 3.4555 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 2.3037 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 9 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 M END > InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3 > BHAAPTBBJKJZER-UHFFFAOYSA-N > 1/0/N:1,5,8,4,9,6,3,7,2/E:(2,3)(4,5)/rA:9nCOCCCCNCC/rB:s1;s2;d3;s4;d5;s6;s6;s3d8;/rC:0,-1.9984,0;1.1518,-2.6607,0;2.3037,-1.9984,0;3.4555,-2.6607,0;4.6073,-1.9984,0;4.6073,-.6681,0;5.7591,0,0;3.4555,0,0;2.3037,-.6681,0; > C7 H9 N O > 123.1525 > COC1C=CC(N)=CC=1 > 13869414 $$$$