Mol:
55-22-1.mol by:chem960.com
ChemDraw08031019472D
…………
0 0 0 0 0 0 0 0 0 0 0
5.4386 0.7850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 0.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 4 1 0 0 0 0
M END
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异烟酸 MDL: MFCD00006429
异烟酸 InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
异烟酸 Inchi: 1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
异烟酸 SMILES: O([H])C(C1C([H])=C([H])N=C([H])C=1[H])=O
异烟酸 BRN: 109599