9 9 0 0000 0 0 0 0 0999 V2000 1.9950 -4.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 2.6584 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 3.9899 -3.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 1.9950 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 2.6584 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0.6635 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0.6635 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 9 2 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 M END > InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) > KXDAEFPNCMNJSK-UHFFFAOYSA-N > 1/1/N:7,6,8,5,9,4,2,1,3/E:(2,3)(4,5)/rA:9nNCOCCCCCC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;/rC:1.995,-4.6073,0;2.6584,-3.4555,0;3.9899,-3.4555,0;1.995,-2.3037,0;2.6584,-1.1518,0;1.995,0,0;.6635,0,0;0,-1.1518,0;.6635,-2.3037,0; > C7 H7 N O > 121.1366 > NC(C1=CC=CC=C1)=O > 2241 $$$$