KSH2017-00426493
54 56 0 0 0 0 0 0 0 0999 V2000
-0.5269 9.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 9.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 8.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 8.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 8.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 9.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 10.6780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 10.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9730 9.3790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 10.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0862 11.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6237 8.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2589 10.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0862 7.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2589 8.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6884 11.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5269 11.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2769 10.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5269 9.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 9.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 10.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 11.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 8.0800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2769 8.0800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 10.6780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 6.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 5.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 5.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 4.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 7.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0771 11.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8125 11.5982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5645 11.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6386 7.4277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0356 7.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5057 10.6759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8403 9.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5645 7.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8125 7.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8403 8.7771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5057 8.0821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8269 12.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8769 10.6782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 12.4968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 11.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4865 6.3953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4865 7.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 4.9624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 6.0729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 5.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 4.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5673 3.7972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3269 3.6632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5907 4.3880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
1 4 2 0 0 0 0
4 5 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 1 1 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 15 1 0 0 0 0
10 16 2 0 0 0 0
17 18 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 2 0 0 0 0
22 17 1 0 0 0 0
20 23 1 0 0 0 0
23 26 1 0 0 0 0
19 24 1 0 0 0 0
21 25 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
2 25 1 0 0 0 0
4 30 1 0 0 0 0
8 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
22 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 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
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
M END
>
KSH2017-00426493-01
>
Kishida2017
>
KL-001-0232-499
>
C21H25FN4O3
>
5
>
1
>
400.4466
>
C21H25N4O3F
>
400.454
>
0
>
1
>
5
>
0
>
84.4200
>
-9.0383
>
-1.0339
>
3.918
>
-5.355
>
CC(COc3c(cccc3NC(c1cnc(N2CCCCCC2=O)nc1)=O)F)C
$$$$