KSH2016-02214580
47 51 0 0 0 0 0 0 0 0999 V2000
0.6378 1.3345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6422 -0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 2.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1049 -0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 3.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 0.9275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7281 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2734 1.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8063 3.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0608 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7502 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 3.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5487 1.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0629 -2.2148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8145 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4647 -1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3066 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 4.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9207 -2.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7825 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 -3.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3079 3.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5722 -3.7519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8056 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2596 2.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4290 -4.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0256 -4.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7340 0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 -0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 0.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 -1.4731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5722 0.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9838 -1.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7567 0.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 4.8016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 -2.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7199 4.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 -2.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8593 -4.4412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1740 -5.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2091 0.5689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9291 0.2922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3267 0.9532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 5 1 0 0 0 0
4 1 1 0 0 0 0
5 1 1 0 0 0 0
6 4 1 0 0 0 0
7 2 2 0 0 0 0
8 2 1 0 0 0 0
9 3 2 0 0 0 0
5 10 1 0 0 0 0
11 8 1 0 0 0 0
12 7 1 0 0 0 0
13 9 1 0 0 0 0
14 11 1 0 0 0 0
15 4 2 0 0 0 0
16 6 2 0 0 0 0
17 13 1 0 0 0 0
18 10 1 0 0 0 0
19 13 2 0 0 0 0
20 17 1 0 0 0 0
21 19 1 0 0 0 0
22 12 1 0 0 0 0
23 9 1 0 0 0 0
24 14 2 0 0 0 0
25 18 2 0 0 0 0
26 22 2 0 0 0 0
27 25 1 0 0 0 0
28 10 2 0 0 0 0
29 24 1 0 0 0 0
30 28 1 0 0 0 0
31 30 2 0 0 0 0
32 29 1 0 0 0 0
6 3 1 0 0 0 0
12 11 2 0 0 0 0
25 31 1 0 0 0 0
24 26 1 0 0 0 0
21 20 2 0 0 0 0
5 33 1 0 0 0 0
14 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
26 41 1 0 0 0 0
28 42 1 0 0 0 0
30 43 1 0 0 0 0
31 44 1 0 0 0 0
32 45 1 0 0 0 0
32 46 1 0 0 0 0
32 47 1 0 0 0 0
M END
>
KSH2016-02214580-01
>
Kishida2016
>
KS122-2419388
>
VitasMLab
>
STK560688
>
C23H15N2O5FS
>
450.445
>
0
>
1
>
6
>
-8.8415
>
-1.2114
>
1
>
-6.6982
>
2.4273
>
COc3ccc4nc(N5C(C(C(C5c2cccc(c2)F)=C(c1occc1)O)=O)=O)sc4c3
>
HTS1610-02247255 HTS1610-02247256
>
ZINC08973448
$$$$