Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C
InChiKey
VMQIGKXKCKOIHW-OPAMFIHVSA-N
Route Content Hash
af336d3be538429d6cdfd62157461a324624e1e73739a41c0798af1e626c3609
Route Signature
16256e654a781f34508373fd452eed86c975e140d7d13a8218c3bf52204269ca
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08a402to5iddf6u4ot4j",
"signature": "16256e654a781f34508373fd452eed86c975e140d7d13a8218c3bf52204269ca",
"contentHash": "af336d3be538429d6cdfd62157461a324624e1e73739a41c0798af1e626c3609",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08a302tn5iddxvtl7bbo",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00224",
"moleculeId": "rjia7wiieuuav8oz5cpnix2m",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rjia7wiieuuav8oz5cpnix2m",
"inchikey": "VMQIGKXKCKOIHW-OPAMFIHVSA-N",
"smiles": "CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08a502tp5iddcskatic8",
"routeId": "cmisc08a402to5iddf6u4ot4j",
"moleculeId": "rjia7wiieuuav8oz5cpnix2m",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140011795A1;0755;1471199\",\"rsmi\":\"Cl[c:16]1[c:17]([C:18]([NH2:19])=[O:20])[cH:21][n:22][n:23]2[cH:24][c:25]([Br:26])[cH:27][c:28]12.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH2:15])[C:29]1([CH3:30])[CH3:31]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH:15][c:16]2[c:17]([C:18]([NH2:19])=[O:20])[cH:21][n:22][n:23]3[cH:24][c:25]([Br:26])[cH:27][c:28]23)[C:29]1([CH3:30])[CH3:31]\"}",
"molecule": {
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"inchikey": "VMQIGKXKCKOIHW-OPAMFIHVSA-N",
"smiles": "CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20140011795A1;0753;1471198\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:15][C@@H:14]1[CH2:13][CH2:12][C@@:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])([CH3:11])[C:16]1([CH3:17])[CH3:18]>CO.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH2:15])[C:16]1([CH3:17])[CH3:18]\"}",
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"smiles": "CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](N)C1(C)C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140011795A1;0751;1471197\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH:15][C:16](=[O:17])[O:18][CH2:19][c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1([CH3:27])[CH3:28]>C1CCOC1.CCN(CC)CC.CCOC(C)=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH:15][C:16](=[O:17])[O:18][CH2:19][c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[C:26]1([CH3:27])[CH3:28]\"}",
"molecule": {
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},
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
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{
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"metadata": "{\"ID\":\"US20140011795A1;0749;1471196\",\"rsmi\":\"[CH3:1][C:2]1([CH3:3])[C@H:4]([NH:5][C:6](=[O:7])[O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17][C@:18]1([CH3:19])[C:20]#[N:21]>C1CCOC1>[CH3:1][C:2]1([CH3:3])[C@H:4]([NH:5][C:6](=[O:7])[O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17][C@:18]1([CH3:19])[CH2:20][NH2:21]\"}",
"molecule": {
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"inchikey": "BWZKRGWISXRFNU-RHSMWYFYSA-N",
"smiles": "CC1(C)[C@H](NC(=O)OCc2ccccc2)CC[C@]1(C)CN"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140011795A1;0747;1471195\",\"rsmi\":\"[CH3:1][C:2]1([CH3:3])[C@H:4]([C:6](=[O:7])[OH:8])[CH2:16][CH2:17][C@:18]1([CH3:19])[C:20]#[N:21].[CH3:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1.[N-]=[N+]=[N:5]P(=O)(c1ccccc1)c1ccccc1>C1CCOC1.CCN(CC)CC.CCOC(C)=O.OCc1ccccc1>[CH3:1][C:2]1([CH3:3])[C@H:4]([NH:5][C:6](=[O:7])[O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16][CH2:17][C@:18]1([CH3:19])[C:20]#[N:21]\"}",
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"smiles": "CC1(C)[C@H](NC(=O)OCc2ccccc2)CC[C@]1(C)C#N"
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{
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{
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{
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{
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{
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}