KSH2017-00745232
37 40 0 0 0 0 0 0 0 0999 V2000
-7.3716 4.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9451 5.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0634 4.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9451 3.0173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3718 3.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 4.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5853 2.5994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 5.5300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9555 3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1690 2.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0123 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6420 0.2260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4285 1.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 2.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3079 2.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 1.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 1.6328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 4.2310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 2.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 2.9318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3078 2.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 4.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5578 1.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0182 3.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7171 2.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4977 0.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8805 0.8634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 4.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1329 4.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1329 1.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6385 1.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 2.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1134 2.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9078 2.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8578 4.7506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 1.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 1 1 0 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 7 1 0 0 0 0
15 14 1 0 0 0 0
16 14 1 0 0 0 0
17 14 1 0 0 0 0
18 15 2 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 20 1 0 0 0 0
22 23 1 0 0 0 0
23 19 2 0 0 0 0
24 18 1 0 0 0 0
17 20 1 0 0 0 0
22 24 2 0 0 0 0
6 21 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
13 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
M END
>
KSH2017-00745232-01
>
Kishida2017
>
KL-001-0984-046
>
C15H13N7O2
>
7
>
1
>
323.30942
>
C15H13N7O2
>
323.316
>
0
>
1
>
7
>
0
>
109.9300
>
-9.2299
>
-1.4124
>
0.731
>
-2.451
>
c1cncc(c4onc(C(NC2CN(c3ncccn3)C2)=O)n4)c1
$$$$