KSH2017-00417443
48 52 0 0 0 0 0 0 0 0999 V2000
-4.8110 1.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5610 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0610 0.0790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5610 2.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0610 2.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8110 1.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2783 1.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4350 3.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0648 3.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 1.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 0.0790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3929 0.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4715 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9694 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8910 0.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0610 2.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 1.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 1.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 2.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1888 3.9759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3112 3.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5610 2.6771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 2.6770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 1.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4388 0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4388 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6888 1.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 0.0790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2610 -0.4406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2611 3.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9546 3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5933 1.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8774 -0.8952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4506 -1.4114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0529 -1.3275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5691 -0.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4851 0.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9119 1.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 0.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 4.4957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 3.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 3.1966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8888 -1.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9888 -1.7398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0388 0.0788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9888 1.8976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 2 0 0 0 0
2 3 2 0 0 0 0
3 6 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 5 1 0 0 0 0
1 10 1 0 0 0 0
10 11 2 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 12 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 16 1 0 0 0 0
16 22 1 0 0 0 0
19 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 24 1 0 0 0 0
25 30 1 0 0 0 0
10 22 1 0 0 0 0
2 31 1 0 0 0 0
4 32 1 0 0 0 0
8 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
M END
>
KSH2017-00417443-01
>
Kishida2017
>
KL-001-0266-742
>
C21H18FN7O
>
6
>
2
>
403.41232
>
C21H18N7OF
>
403.421
>
0
>
2
>
5
>
0
>
97.1000
>
-8.6751
>
-1.1515
>
3.403
>
-5.113
>
Fc2ccccc2Nc3ncc(NC(c4cnc5n(c4)ncc5C1CCC1)=O)cn3
$$$$