KSH2017-02496844
45 47 0 0 0 0 0 0 0 0999 V2000
4.4730 8.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0463 9.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 10.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6865 9.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 7.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9000 8.9168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4365 7.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9317 8.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1865 6.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1865 6.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 6.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 10.5357 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 12.3149 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 11.1594 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4365 4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9365 4.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1865 3.5931 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 9.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 9.7266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2498 7.4184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0363 8.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6096 7.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 5.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 8.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9506 5.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5486 5.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1711 8.7936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6865 10.3985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4706 9.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7865 6.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 6.1911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6364 4.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1471 10.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 8.1145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1368 7.4671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8913 7.3067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 5.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 9.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 5.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4310 4.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 4.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3434 4.6046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0683 4.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9343 5.6281 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 2 0 0 0 0
5 1 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 2 1 0 0 0 0
9 7 2 0 0 0 0
10 5 2 0 0 0 0
11 8 2 0 0 0 0
12 3 1 0 0 0 0
13 3 1 0 0 0 0
14 3 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 15 1 0 0 0 0
6 7 1 0 0 0 0
15 16 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 18 2 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
8 25 1 0 0 0 0
2 28 1 0 0 0 0
4 29 1 0 0 0 0
6 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
20 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
M END
>
KSH2017-02496844-01
>
Kishida2017
>
KL-001-2261-684
>
C18H18F4N4O
>
2
>
2
>
382.35533
>
C18H18N4OF4
>
382.361
>
0
>
2
>
2
>
1
>
62.7100
>
-8.9974
>
-0.5414
>
4.391
>
-5.404
>
CC(n1cncc1CNC(C(c3cnc2cc(ccc32)F)C(F)(F)F)=O)C
$$$$