1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
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
$$$$
|
