KSH2016-01675561
58 61 0 0 0 0 0 0 0 0999 V2000
-0.7093 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7653 2.1403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1738 2.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7460 1.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 3.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1827 3.9072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 0.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 2.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 1.7836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 1.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2217 -0.4193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2637 4.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6681 0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6711 3.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1179 -0.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5998 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1434 3.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7125 2.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 2.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1798 4.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 -1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7940 3.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 2.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7381 6.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9979 -1.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8724 -3.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4056 -3.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2801 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 5.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 4.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8970 5.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 4.4757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -0.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 -0.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4834 4.4771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7379 0.9371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 0.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1936 2.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4842 -2.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9289 -1.5188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3803 3.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8742 2.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2701 6.3648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5574 6.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1432 6.0089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0423 -1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5949 -1.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9344 -3.0334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4709 -3.5876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3453 -3.8251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8073 -3.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8769 -4.9951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4450 -5.6342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7406 -5.3198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7499 5.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 4.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 5.9582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 4 1 0 0 0 0
3 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 1 1 0 0 0 0
8 3 1 0 0 0 0
9 2 1 0 0 0 0
10 7 1 0 0 0 0
11 4 2 0 0 0 0
12 5 2 0 0 0 0
13 9 2 0 0 0 0
14 8 1 0 0 0 0
15 16 2 0 0 0 0
16 13 1 0 0 0 0
17 10 1 0 0 0 0
18 14 2 0 0 0 0
19 15 1 0 0 0 0
20 17 2 0 0 0 0
21 18 1 0 0 0 0
22 16 1 0 0 0 0
23 19 2 0 0 0 0
24 19 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 28 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 23 1 0 0 0 0
31 24 2 0 0 0 0
32 31 1 0 0 0 0
10 8 2 0 0 0 0
5 6 1 0 0 0 0
20 18 1 0 0 0 0
30 32 2 0 0 0 0
6 33 1 0 0 0 0
7 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
17 38 1 0 0 0 0
20 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
M END
>
KSH2016-01675561-01
>
Kishida2016
>
KS122-1864376
>
IBS
>
STOCK1S-73053
>
C25H26N4O3
>
430.508
>
0
>
2
>
4
>
-8.6013
>
-0.5609
>
0
>
-8.0543
>
3.6788
>
VitasMLab
>
STK527843
>
CCCCCC(=Cc1ccccc1)C=NN2C(Nc4c3cc(ccc3nc4C2=O)OC)=O
>
HTS1610-02167033
>
ZINC02281019
>
6882472 6882471 6882470 5600133 5123974
$$$$