KSH2016-00677304
55 57 0 0 0 0 0 0 0 0999 V2000
3.8507 0.0276 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8865 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 0.0276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3864 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3509 0.0276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3506 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 0.0276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8865 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 -1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 1.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6365 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 -2.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 -2.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3864 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1006 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3864 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8862 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6362 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1006 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3506 2.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 1.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 2.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6006 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3506 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9921 1.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 1.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9391 0.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9497 1.5404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 1.9245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 1.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 1.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 -1.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5189 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4654 1.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 1.9259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1954 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4662 -1.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0855 -1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1862 -1.7856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1862 -0.7463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2004 0.2319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5330 0.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7996 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2474 3.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 2.8317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8993 1.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 2.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 2.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7465 3.2183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9015 -1.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9505 0.0226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
11 3 1 0 0 0 0
4 2 1 0 0 0 0
5 1 1 0 0 0 0
6 1 1 0 0 0 0
7 14 1 0 0 0 0
8 3 1 0 0 0 0
9 1 2 0 0 0 0
10 1 2 0 0 0 0
11 18 1 0 0 0 0
12 2 2 0 0 0 0
13 4 2 0 0 0 0
14 8 1 0 0 0 0
15 5 1 0 0 0 0
16 5 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 6 1 0 0 0 0
20 22 1 0 0 0 0
21 20 2 0 0 0 0
22 7 1 0 0 0 0
23 6 2 0 0 0 0
24 19 1 0 0 0 0
25 19 2 0 0 0 0
26 24 1 0 0 0 0
27 23 1 0 0 0 0
28 27 2 0 0 0 0
11 17 1 0 0 0 0
28 25 1 0 0 0 0
4 7 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
11 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
M END
>
KSH2016-00677304-01
>
Kishida2016
>
KS122-0731827
>
ChemDiv
>
F117-0312
>
C20H27N3O4S
>
405.518
>
0
>
0
>
4
>
-9.7491
>
-1.1336
>
0
>
-4.5224
>
2.2408
>
C=CCN2CCN(C1CCN(S(c3ccccc3CC)(=O)=O)CC1)C(C2=O)=O
>
ZINC64835512
$$$$