KSH2016-00534309
39 42 0 0 0 0 0 0 0 0999 V2000
-1.5652 -0.5214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 -0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -1.9368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4030 -1.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5652 2.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6830 0.7880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 2.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 3.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8638 -2.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 3.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 4.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5700 2.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 -3.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7930 -2.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 -4.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7859 -4.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3310 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2462 -3.2084 0.0000 CL 0 0 0 0 0 0 0 0 0 0 0 0
-6.0688 2.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 2.6018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 0.1965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 0.5860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 3.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 3.9682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8734 2.6001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 -0.5720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9135 -4.1286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 -4.4193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7951 -4.9209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 -4.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 -4.5741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7335 -1.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1670 1.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6688 2.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1790 2.6571 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 1 0 0 0 0
5 2 2 0 0 0 0
6 3 2 0 0 0 0
7 2 1 0 0 0 0
8 4 2 0 0 0 0
9 6 1 0 0 0 0
10 6 1 0 0 0 0
11 5 1 0 0 0 0
12 3 1 0 0 0 0
13 15 1 0 0 0 0
14 10 2 0 0 0 0
15 12 1 0 0 0 0
16 11 1 0 0 0 0
17 11 2 0 0 0 0
18 20 2 0 0 0 0
19 8 1 0 0 0 0
20 17 1 0 0 0 0
21 16 2 0 0 0 0
22 18 1 0 0 0 0
15 23 1 0 0 0 0
8 5 1 0 0 0 0
7 9 2 0 0 0 0
10 13 1 0 0 0 0
21 18 1 0 0 0 0
9 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
M END
>
KSH2016-00534309-01
>
Kishida2016
>
KS122-0581994
>
ChemDiv
>
7752-0230
>
C18H16N3OCl
>
325.799
>
0
>
0
>
3
>
-8.4448
>
-1.1137
>
1
>
-5.4471
>
4.3915
>
IBS
>
STOCK5S-38833
>
VitasMLab
>
STK210658
>
[Cl]c1ccc(c4c(nn3c2CC(CC(c2cnc43)=O)C)C)cc1
>
HTS1610-01797896 HTS1610-01797895
>
ZINC02219581 ZINC02219583
>
3160991 1852104 1852102
$$$$