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example.sdf
executable file
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example.sdf
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RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
1.4289 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0392 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4117 -3.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 -2.7205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9454 -2.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7524 -2.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1649 -3.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6129 -4.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.0125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6052 -6.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 -6.1875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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
4 6 1 0
6 7 1 0
2 7 2 0
1 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 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
16 20 2 0
15 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
22 27 2 0
13 27 1 0
8 28 2 0
M END
> <InChIKey> (1)
WZXRSGMXJJLRNL-UHFFFAOYSA-N
> <SMILES> (1)
Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1
$$$$
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
-0.1013 -3.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4507 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8097 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -4.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -5.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 -5.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4929 -6.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 -4.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1536 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 -0.6979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 -2.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
2 9 1 0
1 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
13 18 2 0
14 19 1 0
19 20 2 0
12 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
23 29 1 0
10 30 2 0
M END
> <InChIKey> (2)
NGMGFRRMBXLNNS-UHFFFAOYSA-N
> <SMILES> (2)
Cc1ccc(CSc2nc3ccncc3n2CC(=O)Nc2cc(C)cc(C)c2)cc1
$$$$
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
1.2537 -3.0413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 -2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 -0.9761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -0.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1918 2.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9988 1.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -0.5636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -0.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -1.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -1.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1053 -2.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9988 -3.8259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5508 -4.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2959 -5.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8479 -5.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6549 -5.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 -4.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5930 -6.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7860 -6.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2340 -6.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5730 -6.3513 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 -5.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
6 11 1 0
5 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
3 18 2 0
12 18 1 0
2 19 2 0
20 1 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
28 30 2 0
22 30 1 0
M END
> <InChIKey> (3)
NWUXAQZDESOKKL-MFKUBSTISA-N
> <SMILES> (3)
COc1ccc(Br)cc1/C=N/NC(=O)c1nc(-c2ccccc2)n2c1CCCCC2
$$$$
RDKit 2D
31 35 0 0 0 0 0 0 0 0999 V2000
-4.2986 -6.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 -5.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2367 -5.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 -4.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1748 -4.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9199 -3.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1129 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3429 -1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1679 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 -2.6499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 -2.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4054 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5804 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -4.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 -4.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6228 -4.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 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 2 0
12 13 1 0
13 14 1 0
9 14 2 0
14 15 1 0
15 16 2 0
15 17 1 0
8 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
18 23 1 0
12 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
11 27 1 0
10 28 2 0
7 29 2 0
29 30 1 0
30 31 2 0
5 31 1 0
M END
> <InChIKey> (4)
NIJNUARVFJGCOA-UHFFFAOYNA-N
> <SMILES> (4)
C=CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccccn2)c1
$$$$
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -2.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6934 -2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 -3.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 -2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5866 -1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 -1.0943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -3.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -3.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -5.1768 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 -2.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1353 -1.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 -2.3166 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.3068 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 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 1 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
8 12 1 0
12 13 2 0
7 14 2 0
6 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
19 21 1 0
21 22 2 0
16 22 1 0
15 23 1 0
23 24 2 0
5 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
27 29 2 0
29 30 1 0
30 31 2 0
25 31 1 0
4 32 1 0
32 33 2 0
1 33 1 0
M END
> <InChIKey> (5)
FOYOYADXADLUCK-UHFFFAOYNA-N
> <SMILES> (5)
O=C1OCCN1C(=O)C1C(c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1
$$$$