KSH2016-02151453
43 44 0 0 0 0 0 0 0 0999 V2000
-0.4418 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7978 1.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2165 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3048 1.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2977 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5047 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9632 -2.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5378 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2237 -1.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4773 -2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2986 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1073 2.6077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2986 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0242 0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7448 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6766 2.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 1.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8187 0.5471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4968 0.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8248 0.6463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 -3.0548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 -0.4748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 1.8555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7936 -3.0248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6086 -1.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 1.7625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6981 1.1873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 -1.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6242 0.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8436 -1.8626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3448 -1.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8544 -0.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8145 3.1015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2756 2.4832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7468 1.9217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 5 1 0 0 0 0
3 4 2 0 0 0 0
4 6 1 0 0 0 0
5 1 1 0 0 0 0
6 9 1 0 0 0 0
7 1 2 0 0 0 0
8 3 1 0 0 0 0
9 1 1 0 0 0 0
10 4 1 0 0 0 0
11 2 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
14 11 1 0 0 0 0
15 10 2 0 0 0 0
16 13 2 0 0 0 0
17 16 1 0 0 0 0
18 20 1 0 0 0 0
19 3 1 0 0 0 0
20 14 2 0 0 0 0
21 18 2 0 0 0 0
22 12 1 0 0 0 0
23 17 1 0 0 0 0
12 8 2 0 0 0 0
16 21 1 0 0 0 0
5 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
13 30 1 0 0 0 0
15 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
M END
>
KSH2016-02151453-01
>
Kishida2016
>
KS122-2355267
>
VitasMLab
>
STK291426
>
C18H20N2O3
>
312.369
>
0
>
1
>
4
>
-9.0064
>
-0.3409
>
0
>
-3.7534
>
3.3068
>
COc1cccc(c1)C=NNC(COc2ccc(cc2C)C)=O
>
HTS1610-04267897
>
ZINC03023373
>
9673592 6128825 4496479
$$$$