Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1
InChiKey
SZACBESLSFEGSO-UHFFFAOYSA-N
Route Content Hash
8c277917e156ac554968bee2c78daee1a6f75202383fd81e300156a086c79e5a
Route Signature
0b79d7060f1797b9864fe02c26e84a5f26a21a585ddbbd157a75bd922524d106
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0anu02vh7qdd3bks7ule",
"signature": "0b79d7060f1797b9864fe02c26e84a5f26a21a585ddbbd157a75bd922524d106",
"contentHash": "8c277917e156ac554968bee2c78daee1a6f75202383fd81e300156a086c79e5a",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0anu02vg7qddftrrh7pz",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00605",
"moleculeId": "ne9ckgqj1zgc9clzrs9usw3b",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
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"inchikey": "SZACBESLSFEGSO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0anu02vh7qdd3bks7ule",
"moleculeId": "ne9ckgqj1zgc9clzrs9usw3b",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120207729A1;0093;1254465\",\"rsmi\":\"Br[CH2:15][c:14]1[cH:13][c:12]2[c:11]([n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[s:32]2)[c:22](-[c:23]2[cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30][cH:31]2)[cH:21]1.[nH:16]1[cH:17][cH:18][n:19][cH:20]1>CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH2:15][n:16]3[cH:17][cH:18][n:19][cH:20]3)[cH:21][c:22]2-[c:23]2[cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30][cH:31]2)[s:32]1\"}",
"molecule": {
"id": "ne9ckgqj1zgc9clzrs9usw3b",
"inchikey": "SZACBESLSFEGSO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(Cn3ccnc3)cc2s1"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20120207729A1;0092;1254464\",\"rsmi\":\"O=C1CCC(=O)N1[Br:16].O[CH2:15][c:14]1[cH:13][c:12]2[c:11]([n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[s:28]2)[c:18](-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[cH:17]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH2:15][Br:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(CBr)cc2s1"
},
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"metadata": "{\"ID\":\"US20120207729A1;0091;1254463\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH:15]=[O:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1>CO.ClCCl.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH2:15][OH:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20120207729A1;0086;1254460\",\"rsmi\":\"N#[C:15][c:14]1[cH:13][c:12]2[c:11]([n:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[s:28]2)[c:18](-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[cH:17]1.[OH2:16]>CC(C)C[AlH]CC(C)C.Cl.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([CH:15]=[O:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1\"}",
"molecule": {
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"smiles": "CC(C)(C)OC(=O)Nc1nc2c(-c3cccc([N+](=O)[O-])c3)cc(C=O)cc2s1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120207729A1;0085;1254459\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([C:15]#[N:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1>CC#N.CN(C)c1ccncc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[n:10][c:11]2[c:12]([cH:13][c:14]([C:15]#[N:16])[cH:17][c:18]2-[c:19]2[cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26][cH:27]2)[s:28]1\"}",
"molecule": {
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},
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{
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{
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}