Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CC(O)CC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
InChiKey
VNKQSKZAMIOWAW-UHFFFAOYSA-N
Route Content Hash
1fb8db313469a0751efd9166a44573207f689d5e84d97c7c23c167650bde9887
Route Signature
1ba8cae24a4c56c2427ef36454b478900b3b555a882d139c8130bc3d6475a89c
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": "cmisc08c6031a5iddy89zg40d",
"signature": "1ba8cae24a4c56c2427ef36454b478900b3b555a882d139c8130bc3d6475a89c",
"contentHash": "1fb8db313469a0751efd9166a44573207f689d5e84d97c7c23c167650bde9887",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08c603195iddzz7l7gbd",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00249",
"moleculeId": "ysbnma5emiulxia03oi1donq",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ysbnma5emiulxia03oi1donq",
"inchikey": "VNKQSKZAMIOWAW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(O)CC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08c7031b5idd4e7hy3qo",
"routeId": "cmisc08c6031a5iddy89zg40d",
"moleculeId": "ysbnma5emiulxia03oi1donq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121200A1;0410;1518695\",\"rsmi\":\"Cl[c:18]1[n:17][c:16]([NH:15][CH2:14][CH:13]2[CH2:12][CH:10]([OH:11])[CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:38]2)[c:37]2[c:32]([cH:31]1)[n:33][cH:34][cH:35][n:36]2.OB(O)[c:19]1[cH:20][cH:21][c:22]([N:23]2[CH2:24][CH2:25][O:26][CH2:27][CH2:28]2)[cH:29][cH:30]1>>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]([OH:11])[CH2:12][CH:13]([CH2:14][NH:15][c:16]2[n:17][c:18](-[c:19]3[cH:20][cH:21][c:22]([N:23]4[CH2:24][CH2:25][O:26][CH2:27][CH2:28]4)[cH:29][cH:30]3)[cH:31][c:32]3[n:33][cH:34][cH:35][n:36][c:37]23)[CH2:38]1\"}",
"molecule": {
"id": "ysbnma5emiulxia03oi1donq",
"inchikey": "VNKQSKZAMIOWAW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(O)CC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1"
},
"children": [
{
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"parentId": "cmisc08c7031b5idd4e7hy3qo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121200A1;0201;1518605\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:11][CH:10]1[CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:27][CH:13]([CH2:14][NH:15][c:16]2[n:17][c:18]([Cl:19])[cH:20][c:21]3[n:22][cH:23][cH:24][n:25][c:26]23)[CH2:12]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]([OH:11])[CH2:12][CH:13]([CH2:14][NH:15][c:16]2[n:17][c:18]([Cl:19])[cH:20][c:21]3[n:22][cH:23][cH:24][n:25][c:26]23)[CH2:27]1\"}",
"molecule": {
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"inchikey": "PMVXQHUZRXLACI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(O)CC(CNc2nc(Cl)cc3nccnc23)C1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20140121200A1;0200;1518604\",\"rsmi\":\"Cl[c:13]1[n:14][c:15]([Cl:16])[cH:17][c:18]2[n:19][cH:20][cH:21][n:22][c:23]12.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]([CH2:11][NH2:12])[CH2:24][CH:25]([O:26][Si:27]([CH3:28])([CH3:29])[C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34]1>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]([CH2:11][NH:12][c:13]2[n:14][c:15]([Cl:16])[cH:17][c:18]3[n:19][cH:20][cH:21][n:22][c:23]23)[CH2:24][CH:25]([O:26][Si:27]([CH3:28])([CH3:29])[C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34]1\"}",
"molecule": {
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"inchikey": "UHSOTASWAAUTBD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(CNc2nc(Cl)cc3nccnc23)CC(O[Si](C)(C)C(C)(C)C)C1"
},
"children": [
{
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"parentId": "cmisc08c7031e5idd3uodrji1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140121200A1;0199;1518603\",\"rsmi\":\"[N-]=[N+]=[N:12][CH2:11][CH:10]1[CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:23][CH:14]([O:15][Si:16]([CH3:17])([CH3:18])[C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:13]1>CCOC(C)=O.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]([CH2:11][NH2:12])[CH2:13][CH:14]([O:15][Si:16]([CH3:17])([CH3:18])[C:19]([CH3:20])([CH3:21])[CH3:22])[CH2:23]1\"}",
"molecule": {
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"inchikey": "NVFDDPWQWDPVER-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(CN)CC(O[Si](C)(C)C(C)(C)C)C1"
},
"children": [
{
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"routeId": "cmisc08c6031a5iddy89zg40d",
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"metadata": "{\"ID\":\"US20140121200A1;0198;1518602\",\"rsmi\":\"O[CH2:11][CH:10]1[CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][CH:16]([O:17][Si:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:15]1.[N-:12]=[N+:13]=[N-:14]>CCCCCC.CCN(CC)CC.CCOC(C)=O.CCOCC.CS(=O)(=O)Cl.ClCCl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]([CH2:11][N:12]=[N+:13]=[N-:14])[CH2:15][CH:16]([O:17][Si:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[CH3:24])[CH2:25]1\"}",
"molecule": {
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"inchikey": "IIZHJFBRDBLZFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(CN=[N+]=[N-])CC(O[Si](C)(C)C(C)(C)C)C1"
},
"children": [
{
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},
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{
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"smiles": "[N]N=[N-]"
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]
},
{
"id": "cmisc08c7031g5idd5y3mhcqm",
"routeId": "cmisc08c6031a5iddy89zg40d",
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"parentId": "cmisc08c7031e5idd3uodrji1",
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"metadata": "{\"ID\":\"US20140121200A1;0147;1518582\",\"rsmi\":\"O=[CH:6][CH:7]=O.[Cl:1][c:2]1[cH:3][c:4]([NH2:5])[c:9]([NH2:8])[c:10]([Cl:11])[n:12]1>CCO.O>[Cl:1][c:2]1[cH:3][c:4]2[n:5][cH:6][cH:7][n:8][c:9]2[c:10]([Cl:11])[n:12]1\"}",
"molecule": {
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{
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{
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}