KSH2016-02230489
53 57 0 0 0 0 0 0 0 0999 V2000
5.5866 -0.5932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7233 -1.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 -1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 -2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 -1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -2.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8998 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7845 2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9958 -2.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7797 -3.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6983 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4895 1.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 -1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7008 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7845 3.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9958 -3.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8998 1.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1949 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1949 2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4895 0.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8226 0.8766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4122 -2.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7008 0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 -2.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1175 0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2904 -1.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0791 1.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1175 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2330 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4122 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 -2.7257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1635 0.4269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3785 1.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1951 -1.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1951 2.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0108 -0.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4146 -2.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2139 0.4307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 -2.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 0.4237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6027 -1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2403 1.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4146 1.4579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0478 -1.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 1 1 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
12 5 2 0 0 0 0
13 2 2 0 0 0 0
14 3 2 0 0 0 0
15 25 1 0 0 0 0
16 8 1 0 0 0 0
17 28 2 0 0 0 0
18 12 1 0 0 0 0
19 8 2 0 0 0 0
20 10 2 0 0 0 0
21 11 2 0 0 0 0
22 9 2 0 0 0 0
23 9 1 0 0 0 0
24 22 1 0 0 0 0
25 23 2 0 0 0 0
26 32 1 0 0 0 0
27 35 2 0 0 0 0
28 37 1 0 0 0 0
29 16 2 0 0 0 0
30 16 1 0 0 0 0
31 26 1 0 0 0 0
32 36 1 0 0 0 0
33 11 1 0 0 0 0
34 10 1 0 0 0 0
35 31 1 0 0 0 0
36 30 2 0 0 0 0
37 31 2 0 0 0 0
38 29 1 0 0 0 0
5 4 1 0 0 0 0
24 15 2 0 0 0 0
18 7 2 0 0 0 0
32 38 2 0 0 0 0
17 27 1 0 0 0 0
6 39 1 0 0 0 0
12 40 1 0 0 0 0
18 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
35 50 1 0 0 0 0
36 51 1 0 0 0 0
37 52 1 0 0 0 0
38 53 1 0 0 0 0
M END
>
KSH2016-02230489-01
>
Kishida2016
>
KS122-2436131
>
VitasMLab
>
STK367767
>
C29H15NO8
>
505.438
>
-2
>
0
>
8
>
-4.0917
>
1.3201
>
0
>
-9.0368
>
3.5256
>
OC(c1ccc(Oc2ccc(C(c4ccc5C(N(c3ccc(cc3)C(=O)O)C(c5c4)=O)=O)=O)cc2)cc1)=O
>
HTS1610-02860561
>
ZINC00864616
$$$$