Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1C(=O)C(C)(C)c2ccc(-c3cccnc3)c(F)c21
InChiKey
MMXJXYGPDGUAGW-UHFFFAOYSA-N
Route Signature
6ca1fe4306530c1cfc5a7bb6f031667ac5636a385ce0bf1de3c831f3aba5d4d3
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9100662245218e5f484feb3d",
"signature": "6ca1fe4306530c1cfc5a7bb6f031667ac5636a385ce0bf1de3c831f3aba5d4d3",
"contentHash": "20ee3ecffbd416ac9e53c6bc3b0fa1ebc0fe9c6abe91a5abea668a5b77a77731",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_3ed4db186f5d3fd431d5e4b9",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03089",
"moleculeId": "sa_df421bc8408a9c4aa7dd9000",
"smiles": "CN1C(=O)C(C)(C)c2ccc(-c3cccnc3)c(F)c21",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_df421bc8408a9c4aa7dd9000",
"inchikey": "MMXJXYGPDGUAGW-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(-c3cccnc3)c(F)c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15003",
"routeId": "sa_9100662245218e5f484feb3d",
"moleculeId": "sa_df421bc8408a9c4aa7dd9000",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_df421bc8408a9c4aa7dd9000",
"inchikey": "MMXJXYGPDGUAGW-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(-c3cccnc3)c(F)c21"
},
"smiles": "CN1C(=O)C(C)(C)c2ccc(-c3cccnc3)c(F)c21",
"reactionStepId": "sa_0ee834ccf984ce9ea96ea0da",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160095844A1;0511;1858051\",\"rsmi\":\"I[c:11]1[cH:10][cH:9][c:8]2[c:20]([c:18]1[F:19])[N:2]([CH3:1])[C:3](=[O:4])[C:5]2([CH3:6])[CH3:7].OB(O)[c:12]1[cH:13][cH:14][cH:15][n:16][cH:17]1>>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][n:16][cH:17]3)[c:18]([F:19])[c:20]21\"},\"mapped_reaction_smiles\":\"I[c:11]1[cH:10][cH:9][c:8]2[c:20]([c:18]1[F:19])[N:2]([CH3:1])[C:3](=[O:4])[C:5]2([CH3:6])[CH3:7].OB(O)[c:12]1[cH:13][cH:14][cH:15][n:16][cH:17]1>>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][n:16][cH:17]3)[c:18]([F:19])[c:20]21\"}",
"reactionStep": {
"id": "sa_0ee834ccf984ce9ea96ea0da",
"reactionHash": "7e56cfe8f70bbebc9635ea3b7bfc184e4bce1a0fca994b55635918328516f93b"
},
"children": [
{
"id": "15004",
"routeId": "sa_9100662245218e5f484feb3d",
"moleculeId": "sa_0278b3812127fd9fea9fb6f6",
"parentId": "15003",
"isLeaf": true,
"molecule": {
"id": "sa_0278b3812127fd9fea9fb6f6",
"inchikey": "ABMYEXAYWZJVOV-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccnc1"
},
"smiles": "OB(O)c1cccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15005",
"routeId": "sa_9100662245218e5f484feb3d",
"moleculeId": "sa_73d501072c5a64b79693d695",
"parentId": "15003",
"isLeaf": false,
"molecule": {
"id": "sa_73d501072c5a64b79693d695",
"inchikey": "UGHVNMUNLUXVGZ-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc(I)c(F)c21"
},
"smiles": "CN1C(=O)C(C)(C)c2ccc(I)c(F)c21",
"reactionStepId": "sa_e2db090122ecac8df0c65570",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160095844A1;0508;1858050\",\"rsmi\":\"C[Si](C)(C)[c:11]1[cH:10][cH:9][c:8]2[c:15]([c:13]1[F:14])[N:2]([CH3:1])[C:3](=[O:4])[C:5]2([CH3:6])[CH3:7].Cl[I:12]>ClCCl.O=S(O)(O)=S.[Na+].[Na+]>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([I:12])[c:13]([F:14])[c:15]21\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)[c:11]1[cH:10][cH:9][c:8]2[c:15]([c:13]1[F:14])[N:2]([CH3:1])[C:3](=[O:4])[C:5]2([CH3:6])[CH3:7].Cl[I:12]>ClCCl.O=S(O)(O)=S.[Na+].[Na+]>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([I:12])[c:13]([F:14])[c:15]21\"}",
"reactionStep": {
"id": "sa_e2db090122ecac8df0c65570",
"reactionHash": "1be80dbe777ba26349820e5ac5d39bfee39b9a21593340a9f5f66a935671bae8"
},
"children": [
{
"id": "15006",
"routeId": "sa_9100662245218e5f484feb3d",
"moleculeId": "sa_847de85d3f1ca994aebedcf8",
"parentId": "15005",
"isLeaf": false,
"molecule": {
"id": "sa_847de85d3f1ca994aebedcf8",
"inchikey": "BPRFAUPARSXSMF-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2ccc([Si](C)(C)C)c(F)c21"
},
"smiles": "CN1C(=O)C(C)(C)c2ccc([Si](C)(C)C)c(F)c21",
"reactionStepId": "sa_80b683d7b469def2fd8c21b7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160095844A1;0505;1858049\",\"rsmi\":\"Cl[Si:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][cH:11][c:16]([F:17])[c:18]21>C1CCOC1.CC(C)NC(C)C.[Li]CCCC>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([Si:12]([CH3:13])([CH3:14])[CH3:15])[c:16]([F:17])[c:18]21\"},\"mapped_reaction_smiles\":\"Cl[Si:12]([CH3:13])([CH3:14])[CH3:15].[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][cH:11][c:16]([F:17])[c:18]21>C1CCOC1.CC(C)NC(C)C.[Li]CCCC>[CH3:1][N:2]1[C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[c:8]2[cH:9][cH:10][c:11]([Si:12]([CH3:13])([CH3:14])[CH3:15])[c:16]([F:17])[c:18]21\"}",
"reactionStep": {
"id": "sa_80b683d7b469def2fd8c21b7",
"reactionHash": "f9d4b05ee86f34dbc3ba013bc489046f1459d4ddba0b550a6647c5c44b629732"
},
"children": [
{
"id": "15007",
"routeId": "sa_9100662245218e5f484feb3d",
"moleculeId": "sa_18e937a8c3cd5979b8115c43",
"parentId": "15006",
"isLeaf": true,
"molecule": {
"id": "sa_18e937a8c3cd5979b8115c43",
"inchikey": "IJOOHPMOJXWVHK-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)Cl"
},
"smiles": "C[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15008",
"routeId": "sa_9100662245218e5f484feb3d",
"moleculeId": "sa_1cfbd7d24835225b13770a7a",
"parentId": "15006",
"isLeaf": true,
"molecule": {
"id": "sa_1cfbd7d24835225b13770a7a",
"inchikey": "YZGOOMUYZSUXDC-UHFFFAOYSA-N",
"smiles": "CN1C(=O)C(C)(C)c2cccc(F)c21"
},
"smiles": "CN1C(=O)C(C)(C)c2cccc(F)c21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15009",
"routeId": "sa_9100662245218e5f484feb3d",
"moleculeId": "sa_854b03039f1645813f54d9cc",
"parentId": "15005",
"isLeaf": true,
"molecule": {
"id": "sa_854b03039f1645813f54d9cc",
"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
"smiles": "ClI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}