403 Marvin 12300703363D 15 15 0 0 0 0 999 V2000 1.5242 2.4543 -0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -2.1801 0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -1.0507 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -1.0588 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 0.1802 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 1.3804 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 0.1515 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 1.3904 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 -1.9414 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 0.2060 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 0.1293 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 2.2760 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -2.1820 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -2.9895 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 3.2342 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 3 4 8 3 5 8 4 7 8 5 8 8 6 7 8 6 8 8 > InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 > PLIKAWJENQZMHA-UHFFFAOYSA-N > 1/0/N:4,5,7,8,3,6,2,1/E:(1,2)(3,4)/rA:15nONCCCCCCHHHHHHH/rB:;s2;d3;s3;s1;s4d6;d5s6;s4;s5;s7;s8;s2;s2;s1;/rC:1.5242,2.4543,-.099;-1.2329,-2.1801,.1212;-.5667,-1.0507,.0466;.8434,-1.0588,.0393;-1.2538,.1802,-.0233;.8728,1.3804,-.071;1.56,.1515,-.0256;-.5373,1.3904,-.078;1.3599,-1.9414,.0808;-2.277,.206,-.029;2.5826,.1293,-.0356;-1.0474,2.276,-.1205;-2.1664,-2.182,.0631;-.7771,-2.9895,.2368;1.1155,3.2342,-.1056; > C6 H7 N O > 109.1259 > O([H])C1C([H])=C([H])C(=C([H])C=1[H])N([H])[H] > 392 $$$$