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RDKit 3D
31 35 0 0 0 0 0 0 0 0999 V2000
-1.9961 2.1108 -2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 1.0925 -1.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 0.7215 -0.7764 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5021 1.2259 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6199 1.1511 -1.4687 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8142 1.0288 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 1.3375 -0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0216 0.4233 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 -0.4229 -2.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0734 -0.1072 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 -1.4540 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2257 -1.8604 1.1964 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7389 -1.0023 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1005 0.2841 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3322 1.5450 3.1253 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.8467 0.6845 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -0.4716 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7398 -0.7627 -2.1422 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -1.7905 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -0.8911 -0.7723 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9234 -1.2674 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 -1.3093 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1075 -2.2258 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 -1.5748 1.8011 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8102 -2.1254 3.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5263 -0.2418 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5657 0.9024 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 2.1064 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1054 2.0966 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 0.8889 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7924 -0.0923 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 6
3 4 1 0
4 5 1 0
5 6 1 1
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
5 17 1 0
17 18 1 0
18 19 1 0
20 18 1 6
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
20 3 1 0
31 22 1 0
30 3 1 0
16 10 1 0
31 26 1 0
M END
> <zinc_id> (1)
ZINC000003873817
> <smiles> (1)
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13
$$$$
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