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Diffstat (limited to 'doc/context/sources/general/manuals/publications/971.mol')
| -rw-r--r-- | doc/context/sources/general/manuals/publications/971.mol | 62 |
1 files changed, 62 insertions, 0 deletions
diff --git a/doc/context/sources/general/manuals/publications/971.mol b/doc/context/sources/general/manuals/publications/971.mol new file mode 100644 index 000000000..d27a673ba --- /dev/null +++ b/doc/context/sources/general/manuals/publications/971.mol @@ -0,0 +1,62 @@ +996 + Marvin 12300703363D + + 13 13 0 0 0 0 999 V2000 + -1.1709 -2.1086 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5317 -1.0277 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8788 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2264 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5888 0.1839 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5163 1.4138 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8912 1.4069 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3960 -1.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2490 0.2143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6112 0.1810 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0246 2.3005 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4055 2.2902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0526 -2.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 12 1 0 0 0 0 +M END + +> <PUBCHEM_BONDANNOTATIONS> +2 3 8 +2 4 8 +3 5 8 +4 6 8 +5 7 8 +6 7 8 + +> <StdInChI> +InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H + +> <StdInChIKey> +ISWSIDIOOBJBQZ-UHFFFAOYSA-N + +> <AuxInfo> +1/0/N:7,5,6,3,4,2,1/E:(2,3)(4,5)/rA:13nOCCCCCCHHHHHH/rB:s1;d2;s2;s3;d4;d5s6;s3;s4;s5;s6;s7;s1;/rC:-1.1709,-2.1086,0;-.5317,-1.0277,0;.8788,-1.0328,0;-1.2264,.1986,0;1.5888,.1839,0;-.5163,1.4138,0;.8912,1.4069,0;1.396,-1.9155,0;-2.249,.2143,0;2.6112,.181,0;-1.0246,2.3005,0;1.4055,2.2902,0;-2.0526,-2.1045,0; + +> <Formula> +C6 H6 O + +> <Mw> +94.11124 + +> <SMILES> +O([H])C1C([H])=C([H])C([H])=C([H])C=1[H] + +> <CSID> +971 + +$$$$ |