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RDKit 3D
28 31 0 0 0 0 0 0 0 0999 V2000
6.6231 -0.9086 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2113 -0.4216 -0.2985 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 0.8081 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0074 0.5646 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 -0.3330 -0.7821 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 -1.3124 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 -0.7748 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6293 0.1122 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 0.7862 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8861 2.0645 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 2.6334 -1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9282 3.5640 -2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1401 4.0729 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 3.8488 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6864 2.9524 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4021 2.3724 1.7347 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1820 0.5898 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 -0.1893 2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 -1.5097 2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7103 -2.0503 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4512 -3.0230 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 -4.3261 0.3627 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8259 -2.9380 0.3073 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 -2.7913 -1.2383 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5805 -1.3783 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3728 -0.0296 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 -0.9403 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 -1.4430 -1.0511 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 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 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 1 0
21 23 1 0
21 24 1 0
20 25 1 0
25 26 2 0
5 27 1 0
27 28 1 0
28 2 1 0
26 9 1 0
15 10 1 0
26 17 1 0
M END
> <zinc_id> (1)
ZINC000019418959
> <smiles> (1)
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
$$$$
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