KSH2017-02190779
66 70 0 0 0 0 0 0 0 0999 V2000
-2.1271 3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8281 0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 3.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 1.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 2.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8976 3.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3611 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 -1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 2.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 3.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5293 3.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2793 2.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5293 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 0.7691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 -4.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2554 -5.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2301 -5.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 -4.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5916 -3.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6334 -6.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 -4.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -4.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -4.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 -6.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3091 -7.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.9056 -7.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8532 -8.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6467 3.3191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 0.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 4.3691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -0.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 -0.8439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9793 2.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4655 3.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1335 4.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4251 4.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0931 3.7733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0931 0.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4251 0.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1335 0.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4655 0.7649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8423 -5.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2345 -6.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0447 -6.1973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7599 -5.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 -2.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 -2.4542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2917 -2.2744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 -2.5633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 -4.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 -3.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 -6.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 -7.7155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -3.0372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4401 -8.8303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8323 -9.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 -8.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 6 2 0 0 0 0
5 4 2 0 0 0 0
4 1 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
2 19 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 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 30 1 0 0 0 0
30 31 2 0 0 0 0
31 26 1 0 0 0 0
29 20 1 0 0 0 0
20 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
26 35 1 0 0 0 0
35 36 1 0 0 0 0
11 32 1 0 0 0 0
1 37 1 0 0 0 0
3 38 1 0 0 0 0
4 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
27 59 1 0 0 0 0
28 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
36 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
M END
>
KSH2017-02190779-01
>
Kishida2017
>
KL-001-2500-600
>
C27H30F3N3O3
>
4
>
1
>
501.5406
>
C27H30N3O3F3
>
501.549
>
0
>
1
>
4
>
0
>
65.3800
>
-9.0750
>
-0.4561
>
6.158
>
-7.742
>
COc2ccc(C3(NC(Cn4c(C1CCOCC1)nc5ccc(cc54)F)=O)CCC(CC3)(F)F)cc2
$$$$