KSH2016-00598268
44 47 0 0 0 0 0 0 0 0999 V2000
-1.6458 2.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 3.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6458 1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 2.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 -1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3198 -2.2528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3222 -1.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 3.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 -3.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 -3.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3384 5.0024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2541 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 5.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 -2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 5.7431 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -4.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 -4.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 2.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 5.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 -3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5687 -5.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 -6.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 3.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 5.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4606 3.0464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 -1.3181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4521 -0.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6746 -1.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3744 -1.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 -5.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4721 -4.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2171 2.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2163 6.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2532 -3.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 -3.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3013 -3.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 -6.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2152 -6.6620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 3.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0924 5.2942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0 0 0 0
3 1 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
6 2 1 0 0 0 0
7 8 1 0 0 0 0
8 2 2 0 0 0 0
9 10 1 0 0 0 0
10 7 2 0 0 0 0
11 1 1 0 0 0 0
12 7 1 0 0 0 0
13 12 1 0 0 0 0
14 3 2 0 0 0 0
15 4 2 0 0 0 0
16 6 2 0 0 0 0
17 11 2 0 0 0 0
18 9 1 0 0 0 0
19 17 1 0 0 0 0
20 13 2 0 0 0 0
21 12 2 0 0 0 0
22 11 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 21 1 0 0 0 0
26 25 2 0 0 0 0
27 22 2 0 0 0 0
28 27 1 0 0 0 0
5 6 1 0 0 0 0
28 23 2 0 0 0 0
9 13 1 0 0 0 0
20 26 1 0 0 0 0
5 29 1 0 0 0 0
8 30 1 0 0 0 0
10 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
M END
>
KSH2016-00598268-01
>
Kishida2016
>
KS122-0648062
>
ChemDiv
>
3679-0050
>
C21H16N3O2FS
>
393.441
>
0
>
1
>
2
>
-8.4343
>
-1.6808
>
0
>
-8.8234
>
4.0093
>
CCn2cc(c4ccccc42)C=C3C(NC(N(c1ccccc1F)C3=O)=S)=O
>
KSH2016-01810664 HTS1610-03776032
>
ZINC02278963
>
4221662 1903358 1903357
$$$$