KSH2017-04199700
59 63 0 0 0 0 0 0 0 0999 V2000
2.6133 2.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 3.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 -0.8384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2056 4.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5748 4.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8931 2.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0144 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8893 5.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 2.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0144 1.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3297 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3297 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2744 12.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 13.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 14.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 14.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 13.7080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 12.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 11.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0543 10.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4829 9.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 8.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9645 8.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 9.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1675 7.4986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 5.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3896 5.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4095 6.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6542 7.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2937 5.2412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 1.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 0.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 4.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 5.0193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 1.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 1.7334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0144 -2.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 5.6811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2743 5.6821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 3.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4134 2.3817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0144 2.0399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 -1.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 0.9805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 11.7820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 11.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6960 12.7542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7045 14.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4302 15.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 11.1468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 9.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 7.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 10.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5056 4.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0060 6.4273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8129 5.5419 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 7 1 0 0 0 0
5 2 2 0 0 0 0
6 12 1 0 0 0 0
7 3 1 0 0 0 0
8 1 1 0 0 0 0
9 1 1 0 0 0 0
10 4 2 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 7 2 0 0 0 0
14 10 1 0 0 0 0
15 13 1 0 0 0 0
6 11 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 21 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 27 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 32 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
29 33 1 0 0 0 0
2 33 1 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
27 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
33 59 1 0 0 0 0
M END
>
KSH2017-04199700-01
>
Kishida2017
>
KL-010-1020-337
>
C26H26N4O2S
>
4
>
1
>
458.57524
>
C26H26N4O2S
>
458.585
>
0
>
1
>
4
>
0
>
69.0400
>
-8.8406
>
-0.5842
>
5.491
>
-7.661
>
O1CCC(C(Nc5ccnn5c3cccc(c4sccc4C)c3)=O)(Cc2ccccn2)CC1
$$$$