KSH2016-01258561
46 49 0 0 0 0 0 0 0 0999 V2000
-0.2398 1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 -0.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 2.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 1.7703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 1.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 0.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 -0.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9239 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7129 -1.9550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2356 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 4.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 3.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 -2.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5874 1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9394 3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 -4.7090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9394 2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2478 -3.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 5.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2012 4.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 -5.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 -2.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7714 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2607 -5.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2622 -4.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5634 -1.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4549 -0.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7164 3.7833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2804 -1.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 -2.1861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5874 0.6996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4656 1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 5.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 6.2757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9765 5.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6007 3.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7114 4.5793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9788 4.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2704 -5.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0843 -2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1771 -2.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4877 -6.1354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8512 -4.6134 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 1 2 0 0 0 0
5 3 1 0 0 0 0
6 2 1 0 0 0 0
7 4 1 0 0 0 0
8 2 1 0 0 0 0
9 5 1 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
12 10 2 0 0 0 0
13 12 1 0 0 0 0
14 3 2 0 0 0 0
15 16 1 0 0 0 0
16 11 1 0 0 0 0
17 10 1 0 0 0 0
18 20 1 0 0 0 0
19 15 2 0 0 0 0
20 17 2 0 0 0 0
21 15 1 0 0 0 0
22 13 1 0 0 0 0
23 18 1 0 0 0 0
24 21 2 0 0 0 0
25 21 1 0 0 0 0
26 25 2 0 0 0 0
27 24 1 0 0 0 0
28 26 1 0 0 0 0
6 7 2 0 0 0 0
8 9 2 0 0 0 0
18 13 2 0 0 0 0
27 28 2 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
12 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
20 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
M END
>
KSH2016-01258561-01
>
Kishida2016
>
KS122-1383177
>
ChemDiv
>
G802-0587
>
C21H18N4O2S
>
390.466
>
0
>
0
>
4
>
-8.6606
>
-0.6962
>
0
>
-6.6659
>
4.3403
>
Cc2ccc(n3ccn4C(=NN=c4c3=O)SCC(c1ccccc1)=O)cc2C
>
ZINC64593509
$$$$