KSH2016-03143970
63 66 0 0 0 0 0 0 0 0999 V2000
2.4152 0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 -1.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 -1.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0967 -2.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 1.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8206 0.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9290 -0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 0.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2716 -0.8093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -1.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 -5.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7825 -3.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 -4.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 5.6645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 2.5412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 5.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 -3.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7320 -4.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 -5.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4747 -4.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6025 -3.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3248 4.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0631 7.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 2.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 3.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 -6.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 2.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2182 2.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1817 3.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 -0.3407 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 1.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6032 0.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 -0.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 -3.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 -3.7639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 -4.3915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8533 -3.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 6.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 5.2947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0565 5.8367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4065 -3.2025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2198 -5.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5076 -5.8794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9269 -4.7737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1125 -2.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0076 5.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2249 4.3024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 7.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9151 7.8076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4648 7.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 2.9073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 2.3688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7533 3.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9688 3.9047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5353 -7.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 -7.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2351 -6.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 3.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7979 2.2701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 3.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 3 1 0 0 0 0
2 13 1 0 0 0 0
2 3 1 0 0 0 0
2 14 1 0 0 0 0
3 4 2 0 0 0 0
5 30 2 0 0 0 0
6 31 1 0 0 0 0
6 33 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 19 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
14 15 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 28 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
25 27 1 0 0 0 0
30 32 1 0 0 0 0
31 32 2 0 0 0 0
5 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
16 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
M END
>
KSH2016-03143970-01
>
Kishida2016
>
KS131-3526859
>
ChemDiv
>
V021-8295
>
C25H30N4O3F
>
453.538
>
1
>
1
>
4
>
-11.1915
>
-4.3872
>
0
>
-4.6634
>
4.7568
>
COCCN(C(c3ccccc3F)=O)Cc4c(c1ccccc1)noc4N2CCN(CC2)C
>
46028207
$$$$