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141125
Marvin 01010811133D
13 13 0 0 0 0 999 V2000
-0.1283 -2.5422 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 -0.6138 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 -1.3196 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0475 0.8443 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2986 -0.6295 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 1.4497 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3072 0.7176 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 -0.9159 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7236 -0.9042 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 1.3949 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1653 -1.1196 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 2.4425 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1794 1.1959 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
7 13 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/h1-4H,5H2
> <StdInChIKey>
WQPDQJCBHQPNCZ-UHFFFAOYSA-N
> <AuxInfo>
1/0/N:6,7,4,5,2,3,1/rA:13nOCCCCCCHHHHHH/rB:;d1s2;s2;s3;d4;d5s6;s2;s2;s4;s5;s6;s7;/rC:-.1283,-2.5422,-.0043;1.1658,-.6138,.0065;-.1195,-1.3196,-.0021;1.0475,.8443,-.0012;-1.2986,-.6295,-.0041;-.1554,1.4497,-.0042;-1.3072,.7176,-.0039;1.7474,-.9159,-.8684;1.7236,-.9042,.9004;1.8754,1.3949,-.0035;-2.1653,-1.1196,-.0049;-.2061,2.4425,-.0066;-2.1794,1.1959,-.0037;
> <Formula>
C6 H6 O
> <Mw>
94.11124
> <SMILES>
O=C1C([H])=C([H])C([H])=C([H])C1([H])[H]
> <CSID>
124484
$$$$
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