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RDKit 3D
33 35 0 0 0 0 0 0 0 0999 V2000
2.0898 -0.8189 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 0.4811 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3489 1.5019 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 1.0941 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 0.1814 2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 -0.5961 2.1948 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -0.5785 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7052 -1.6405 0.8656 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5709 -1.5358 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8524 -2.1682 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3346 -0.6876 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3932 0.2534 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9124 1.0079 -2.1420 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7448 0.4076 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6331 1.1615 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4435 0.7040 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 0.5298 0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7790 0.9308 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 1.2409 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6418 1.2936 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 2.1418 -0.1467 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2514 -0.0016 -1.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8002 0.0035 -0.6109 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9670 -1.6077 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4314 -1.6261 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2385 -1.2021 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8261 -0.0910 -0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3257 -2.0464 0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4705 -0.3608 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6727 -1.2679 1.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0625 0.4711 1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 1.5100 -1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0625 1.3148 -1.4976 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 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
2 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
20 22 1 0
23 22 1 6
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
23 29 1 0
29 30 2 0
29 31 1 0
19 32 1 0
32 33 2 0
15 4 1 0
33 16 1 0
14 7 1 0
M END
> <zinc_id> (1)
ZINC000001529323
> <smiles> (1)
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
$$$$
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