HTS1610-05748286
43 45 0 0 0 0 0 0 0 0999 V2000
4.1853 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 -1.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 -1.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -1.9162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1853 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 0.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 -1.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7833 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 1.0838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 -3.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -4.1662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -5.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 -6.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 -3.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7833 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0823 -1.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 -4.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 -7.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -3.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 -6.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 -7.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 -5.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -8.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 -8.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3029 -2.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0828 -1.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 1.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 -3.8662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9885 0.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3741 0.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0751 -3.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -4.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8933 -3.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -6.1162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8076 -8.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9948 -6.1258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1287 -5.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 -5.1024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0108 -9.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4039 -9.2300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1287 -8.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9948 -8.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 1 2 0 0 0 0
6 9 2 0 0 0 0
7 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 5 1 0 0 0 0
11 7 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 2 2 0 0 0 0
16 10 1 0 0 0 0
17 8 2 0 0 0 0
18 11 2 0 0 0 0
19 14 2 0 0 0 0
20 4 1 0 0 0 0
21 13 2 0 0 0 0
22 21 1 0 0 0 0
23 14 1 0 0 0 0
24 22 2 0 0 0 0
25 19 1 0 0 0 0
16 8 1 0 0 0 0
6 3 1 0 0 0 0
24 19 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
9 28 1 0 0 0 0
12 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
M END
>
HTS1610-05748286-01
>
Namiki1610
>
NS-019231874-0000
>
C17H18N4O3S
>
358.421
>
0
>
1
>
4
>
-8.9076
>
-1.2450
>
0
>
-3.4136
>
1.8893
>
O=C1CSC=3C=NN(C(C=3N1C)=O)CC(Nc2cccc(c2C)C)=O
>
KSH2016-03811798
>
ZINC49006569
>
49661739
$$$$