KSH2017-01190345
50 53 0 0 0 0 0 0 0 0999 V2000
-1.8484 -3.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0052 -5.0162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -4.0288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2187 -2.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4725 -5.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 -2.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 -3.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5958 -5.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 -1.2744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0876 -4.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9693 -6.1422 0.0000 BR 0 0 0 0 0 0 0 0 0 0 0 0
-6.3242 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8159 -2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6976 -3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 3.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 -1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 -0.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 -0.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 3.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 3.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 -2.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 1.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 1.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 -3.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 -1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 -3.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6468 -2.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 -2.3273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 -5.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3518 -5.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9715 -2.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0600 -1.7968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2943 -3.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 4.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 -0.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 3.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 3.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 3.7895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 3.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 1.8298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2540 1.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 1.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 1.8298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 1.5757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7498 -4.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1664 -0.9744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 -4.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1664 -3.0744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 4.4353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 4 1 0 0 0 0
4 1 2 0 0 0 0
5 2 2 0 0 0 0
6 1 1 0 0 0 0
7 3 1 0 0 0 0
8 7 1 0 0 0 0
9 6 2 0 0 0 0
10 8 2 0 0 0 0
11 10 1 0 0 0 0
12 7 2 0 0 0 0
13 12 1 0 0 0 0
14 10 1 0 0 0 0
5 3 1 0 0 0 0
14 13 2 0 0 0 0
16 17 1 0 0 0 0
17 24 1 0 0 0 0
18 16 1 0 0 0 0
19 15 1 0 0 0 0
20 15 1 0 0 0 0
21 16 2 0 0 0 0
22 20 1 0 0 0 0
23 19 1 0 0 0 0
24 22 1 0 0 0 0
25 21 1 0 0 0 0
26 18 2 0 0 0 0
27 21 1 0 0 0 0
28 27 2 0 0 0 0
23 24 1 0 0 0 0
26 28 1 0 0 0 0
6 25 1 0 0 0 0
4 29 1 0 0 0 0
5 30 1 0 0 0 0
8 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 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
15 50 1 0 0 0 0
M END
>
KSH2017-01190345-01
>
Kishida2017
>
KL-001-1468-851
>
C20H21BrN6O
>
5
>
3
>
441.32433
>
C20H22N6OBr
>
442.341
>
1
>
4
>
3
>
0
>
88.4500
>
-11.5835
>
-3.2321
>
4.232
>
-6.150
>
N1CCC(Nc4ncccc4NC(c3ncn(c2cccc(c2)[Br])c3)=O)CC1
$$$$