HTS2204-01862827
51 53 0 0 0 0 0 0 0 0999 V2000
-2.1899 -1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 -4.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 -3.3612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -3.3612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 -1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 1.1388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4083 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 -5.6112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 1.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 2.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 3.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 2.6388 0.0000 CL 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 1.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 -1.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7879 -1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0870 5.6388 0.0000 CL 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1899 3.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 5.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6045 -1.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 2.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9034 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 -3.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 -3.6612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 0.8388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 0.6888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 -2.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 3.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 -1.5708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 -0.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 -0.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 5.1889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6703 3.0888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 6.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2189 -0.6515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9903 -0.6516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7145 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 3.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2891 -1.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4230 -2.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6982 -2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 11 1 0 0 0 0
3 16 2 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 2 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
17 18 2 0 0 0 0
17 26 1 0 0 0 0
18 21 1 0 0 0 0
20 29 1 0 0 0 0
21 24 1 0 0 0 0
21 27 2 0 0 0 0
22 28 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
28 30 1 0 0 0 0
2 31 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
11 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
18 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
M END
>
HTS2204-01862827-01
>
Namiki2204
>
NS-013120776-0000
>
C21H21N3O3SCl2
>
466.388
>
0
>
3
>
3
>
1
>
71.6200
>
-8.7865
>
-0.9719
>
-5.442
>
3.084
>
-5.124
>
CCOc2cc(C3NC(NC(=C3C(Nc1cccc(c1)[Cl])=O)C)=S)cc(c2OC)[Cl]
>
KSH2210-02974478
>
51529588 51529587 19589320
$$$$