KSH2017-03996699
51 53 0 0 0 0 0 0 0 0999 V2000
1.1674 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 -1.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 -2.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 -1.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7296 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 1.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4174 0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 -0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 -1.6577 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3277 -1.1087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7786 0.9403 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6674 2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4174 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9174 0.9403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6674 2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9174 3.5384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4174 3.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 2.2394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1674 2.2394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9174 0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4174 0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1674 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8107 -0.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0103 -1.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2081 -2.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4630 -2.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0732 -2.1492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1264 -1.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 2.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 -0.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 2.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 3.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 1.1455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0216 1.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1174 0.4208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1174 4.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8674 2.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4674 2.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2174 0.4207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5216 1.5312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0174 0.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5216 0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6270 -0.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8674 -0.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6036 -0.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 1 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 5 1 0 0 0 0
8 1 1 0 0 0 0
1 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
6 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 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 22 1 0 0 0 0
22 23 2 0 0 0 0
23 18 1 0 0 0 0
18 24 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
12 24 1 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 35 1 0 0 0 0
7 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
19 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
M END
>
KSH2017-03996699-01
>
Kishida2017
>
KL-008-0212-748
>
C20H23F3N4O
>
4
>
2
>
392.41802
>
C20H23N4OF3
>
392.425
>
0
>
2
>
3
>
0
>
66.9100
>
-8.9330
>
-0.3204
>
5.099
>
-5.927
>
CC(Nc2ncc(NC(CC1(c3cccc(C(F)(F)F)c3)CCC1)=O)cn2)C
$$$$