Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3OC)ccc21
InChiKey
GBDVXAIYMJKHPU-NRFANRHFSA-N
Route Content Hash
893911968b0bbc48448cce84256b9ee41b5f6f45145c4a443ec4d74ec97ea213
Route Signature
1b99674c210619f7a5611d88d5af0f4041105922a5c5db6d270423da1755589e
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": "cmisc0al802l47qddnnbdsqx6",
"signature": "1b99674c210619f7a5611d88d5af0f4041105922a5c5db6d270423da1755589e",
"contentHash": "893911968b0bbc48448cce84256b9ee41b5f6f45145c4a443ec4d74ec97ea213",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0al802l37qdd07k5yfp1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00905",
"moleculeId": "ebwi0k5vbzsiflekfxr8lb3a",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ebwi0k5vbzsiflekfxr8lb3a",
"inchikey": "GBDVXAIYMJKHPU-NRFANRHFSA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3OC)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0al802l57qdd1cellw5y",
"routeId": "cmisc0al802l47qddnnbdsqx6",
"moleculeId": "ebwi0k5vbzsiflekfxr8lb3a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100204472A1;0478;928041\",\"rsmi\":\"O=[C:27]1[CH:26](Cl)[CH2:31][CH2:30][CH2:29][CH2:28]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[c:19]([O:20][CH3:21])[cH:22][c:23]([C:24]([NH2:25])=[S:32])[cH:33][cH:34]3)[cH:35][cH:36][c:37]21>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[c:19]([O:20][CH3:21])[cH:22][c:23](-[c:24]4[n:25][c:26]5[c:27]([s:32]4)[CH2:28][CH2:29][CH2:30][CH2:31]5)[cH:33][cH:34]3)[cH:35][cH:36][c:37]21\"}",
"molecule": {
"id": "ebwi0k5vbzsiflekfxr8lb3a",
"inchikey": "GBDVXAIYMJKHPU-NRFANRHFSA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3OC)ccc21"
},
"children": [
{
"id": "cmisc0al902l67qddyu8cnmm4",
"routeId": "cmisc0al802l47qddnnbdsqx6",
"moleculeId": "ppnc0lx9eyfy2phhzy6nid4i",
"parentId": "cmisc0al802l57qdd1cellw5y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100204472A1;0442;928031\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[c:19]([O:20][CH3:21])[cH:22][c:23]([C:24]#[N:25])[cH:27][cH:28]3)[cH:29][cH:30][c:31]21.[SH2:26]>CCNCC.CN(C)C=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[c:19]([O:20][CH3:21])[cH:22][c:23]([C:24]([NH2:25])=[S:26])[cH:27][cH:28]3)[cH:29][cH:30][c:31]21\"}",
"molecule": {
"id": "ppnc0lx9eyfy2phhzy6nid4i",
"inchikey": "QUKDPZCBWZNJNG-KRWDZBQOSA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(C(N)=S)cc3OC)ccc21"
},
"children": [
{
"id": "cmisc0al902l87qddvrlltlr9",
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"moleculeId": "fejk9wnoxq29jyaaosg7x8bs",
"parentId": "cmisc0al902l67qddyu8cnmm4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100204472A1;0440;928030\",\"rsmi\":\"Br[CH2:16][CH2:15][CH2:14][O:13][c:12]1[cH:11][c:10]2[c:30]([cH:29][cH:28]1)[C@H:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:8][CH2:9]2.[OH:17][c:18]1[c:19]([O:20][CH3:21])[cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27]1>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][O:17][c:18]3[c:19]([O:20][CH3:21])[cH:22][c:23]([C:24]#[N:25])[cH:26][cH:27]3)[cH:28][cH:29][c:30]21\"}",
"molecule": {
"id": "fejk9wnoxq29jyaaosg7x8bs",
"inchikey": "QYJWYZNJWXKFBN-IBGZPJMESA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(OCCCOc3ccc(C#N)cc3OC)ccc21"
},
"children": [
{
"id": "cmisc0al902la7qddeb7ldfj5",
"routeId": "cmisc0al802l47qddnnbdsqx6",
"moleculeId": "vj9y4gimvq8n65mtpe9f3gwn",
"parentId": "cmisc0al902l87qddvrlltlr9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100204472A1;0340;928001\",\"rsmi\":\"Br[CH2:14][CH2:15][CH2:16][Br:17].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([OH:13])[cH:18][cH:19][c:20]21>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([O:13][CH2:14][CH2:15][CH2:16][Br:17])[cH:18][cH:19][c:20]21\"}",
"molecule": {
"id": "vj9y4gimvq8n65mtpe9f3gwn",
"inchikey": "UMJWTDFEXILUNE-ZDUSSCGKSA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(OCCCBr)ccc21"
},
"children": [
{
"id": "cmisc0al902lc7qdd9cas7skr",
"routeId": "cmisc0al802l47qddnnbdsqx6",
"moleculeId": "b65wmc7pks9epalhpcb9xwn2",
"parentId": "cmisc0al902la7qddeb7ldfj5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "VEFLKXRACNJHOV-UHFFFAOYSA-N",
"smiles": "BrCCCBr"
},
"children": []
},
{
"id": "cmisc0al902ld7qdd9f07xml8",
"routeId": "cmisc0al802l47qddnnbdsqx6",
"moleculeId": "mbju7wbdqzkxue3o1y1ycbis",
"parentId": "cmisc0al902la7qddeb7ldfj5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100204472A1;0272;927977\",\"rsmi\":\"C[O:13][c:12]1[cH:11][c:10]2[c:16]([cH:15][cH:14]1)[C@H:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:8][CH2:9]2>CCS.ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C@@H:7]1[CH2:8][CH2:9][c:10]2[cH:11][c:12]([OH:13])[cH:14][cH:15][c:16]21\"}",
"molecule": {
"id": "mbju7wbdqzkxue3o1y1ycbis",
"inchikey": "KCIMHLFQVFKWQS-JTQLQIEISA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(O)ccc21"
},
"children": [
{
"id": "cmisc0ala02le7qddufr38wzj",
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"parentId": "cmisc0al902ld7qdd9f07xml8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "OBJUZSOKYJHLAB-NSHDSACASA-N",
"smiles": "CCOC(=O)C[C@@H]1CCc2cc(OC)ccc21"
},
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}
]
}
]
},
{
"id": "cmisc0al902lb7qddx5zbx3lj",
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"parentId": "cmisc0al902l87qddvrlltlr9",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "QJRWLNLUIAJTAD-UHFFFAOYSA-N",
"smiles": "COc1cc(C#N)ccc1O"
},
"children": []
}
]
},
{
"id": "cmisc0al902l97qddjz7hcw4a",
"routeId": "cmisc0al802l47qddnnbdsqx6",
"moleculeId": "z6h8fqv70107910y8m94ukh8",
"parentId": "cmisc0al902l67qddyu8cnmm4",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "RWSOTUBLDIXVET-UHFFFAOYSA-N",
"smiles": "S"
},
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}
]
},
{
"id": "cmisc0al902l77qddtk9ixuny",
"routeId": "cmisc0al802l47qddnnbdsqx6",
"moleculeId": "bzaib864ftrf83n81tdpyiil",
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"molecule": {
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"inchikey": "CCHNWURRBFGQCD-UHFFFAOYSA-N",
"smiles": "O=C1CCCCC1Cl"
},
"children": []
}
]
}
}