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|
RDKit 2D
23 25 0 0 0 0 0 0 0 0999 V2000
2.3907 1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5929 1.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2047 3.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 3.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 4.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 5.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 6.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 7.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 8.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5496 8.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9378 6.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5929 -1.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1459 -3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3250 -2.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
5 4 1 1
5 6 1 0
6 7 1 1
7 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
6 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 6
21 22 1 0
21 23 2 0
20 2 1 0
19 5 1 0
16 11 1 0
M END
> <Compound Name>
AZD-0005799
> <CDD Number>
CDD-2594759
$$$$
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
10 14 1 0
14 15 1 0
14 16 2 0
13 3 1 0
12 6 1 0
M END
> <Compound Name>
AZD-0005798
> <CDD Number>
CDD-2725905
$$$$
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
-3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 4 1 0
14 8 1 0
M END
> <Compound Name>
AZD-0005797
> <CDD Number>
CDD-2641123
$$$$
MJ221900
45 49 0 0 1 0 0 0 0 0999 V2000
2.5006 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -0.2061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 0.2061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 2.6811 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 3.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3584 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3584 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6441 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -2.6811 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -3.5063 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7861 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -3.0938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3584 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6441 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
14 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
13 21 1 0 0 0 0
4 22 1 1 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
22 29 1 0 0 0 0
2 30 1 0 0 0 0
1 31 2 0 0 0 0
1 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 3 0 0 0 0
36 39 2 0 0 0 0
32 39 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
34 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
33 45 1 0 0 0 0
M END
$$$$
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
-5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
7 20 1 0
20 21 1 0
20 22 2 0
19 4 1 0
11 5 1 0
19 13 1 0
M END
> <Compound Name>
AZD-0005796
> <CDD Number>
CDD-4168112
$$$$
|
