Spaces:
Running
on
CPU Upgrade
Running
on
CPU Upgrade
RDKit 2D | |
22 23 0 0 0 0 0 0 0 0999 V2000 | |
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 -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 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 0.0000 0.0000 N 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 | |
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-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 N 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 | |
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-9.7500 1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 | |
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1.5000 2.5981 0.0000 N 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 | |
4 6 1 0 | |
6 7 1 0 | |
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9 10 2 0 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 2 0 | |
14 15 1 0 | |
15 16 2 0 | |
16 17 1 0 | |
16 18 1 0 | |
18 19 2 0 | |
10 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
21 7 1 0 | |
19 13 1 0 | |
M END | |
> <ID> (1) | |
CHEMBL41355 | |
$$$$ | |
RDKit 2D | |
23 23 0 0 0 0 0 0 0 0999 V2000 | |
7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
3 4 1 0 | |
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8 10 2 0 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 2 0 | |
13 14 1 0 | |
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15 16 1 0 | |
16 17 1 0 | |
17 18 2 0 | |
18 19 1 0 | |
18 20 1 0 | |
10 21 1 0 | |
21 22 1 0 | |
21 23 2 0 | |
23 6 1 0 | |
M END | |
> <ID> (2) | |
CHEMBL497318 | |
$$$$ | |
RDKit 2D | |
26 29 0 0 0 0 0 0 0 0999 V2000 | |
-3.7527 6.6955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.2114 6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.0967 5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
2.1328 3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.2475 2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
4.6741 2.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.7888 1.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
7.2154 2.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
8.3301 1.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
9.7567 1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.8714 0.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.2980 0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
12.6098 2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
11.4951 3.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
10.0685 2.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 2 0 | |
2 3 1 0 | |
3 4 2 0 | |
4 5 1 0 | |
5 6 2 0 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 1 0 | |
9 10 1 0 | |
10 11 1 0 | |
11 12 1 0 | |
12 13 1 0 | |
13 14 2 0 | |
14 15 1 0 | |
15 16 2 0 | |
16 17 1 0 | |
17 18 2 0 | |
6 19 1 0 | |
19 20 1 0 | |
20 21 2 0 | |
21 22 1 0 | |
22 23 1 0 | |
23 24 1 0 | |
24 25 2 0 | |
25 26 1 0 | |
26 2 1 0 | |
25 5 1 0 | |
18 13 1 0 | |
23 19 2 0 | |
M END | |
> <ID> (3) | |
CHEMBL444449 | |
$$$$ | |
RDKit 2D | |
24 26 0 0 0 0 0 0 0 0999 V2000 | |
1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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-1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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-5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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-6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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-7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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1 2 1 0 | |
2 3 1 0 | |
3 4 1 0 | |
3 5 1 0 | |
5 6 2 0 | |
6 7 1 0 | |
7 8 2 0 | |
8 9 1 0 | |
8 10 1 0 | |
10 11 2 0 | |
2 12 1 0 | |
12 13 1 0 | |
13 14 1 0 | |
14 15 1 0 | |
15 16 1 0 | |
16 17 1 0 | |
17 18 2 0 | |
18 19 1 0 | |
19 20 2 0 | |
20 21 1 0 | |
21 22 2 0 | |
15 23 1 0 | |
23 24 1 0 | |
11 5 1 0 | |
24 12 1 0 | |
22 17 1 0 | |
M END | |
> <ID> (4) | |
CHEMBL305187 | |
$$$$ | |
RDKit 2D | |
21 22 0 0 0 0 0 0 0 0999 V2000 | |
6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
1 2 1 0 | |
2 3 1 0 | |
3 4 1 0 | |
4 5 1 0 | |
5 6 1 0 | |
6 7 1 0 | |
7 8 1 0 | |
8 9 1 0 | |
9 10 1 0 | |
10 11 1 0 | |
11 12 2 0 | |
11 13 1 0 | |
13 14 1 0 | |
14 15 2 0 | |
15 16 1 0 | |
15 17 1 0 | |
17 18 2 0 | |
18 19 1 0 | |
19 20 2 0 | |
20 21 1 0 | |
10 5 1 0 | |
20 14 1 0 | |
M END | |
> <ID> (5) | |
CHEMBL1098 | |
$$$$ | |