Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2
InChiKey
GLIBYEDSSIDGCK-RBBKRZOGSA-N
Route Signature
69f8b5f1eeab1c3670591d99cea7388610683d5bef445dec5c6e6e9c3455d155
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_38d6bec259d098c5452e35c5",
"signature": "69f8b5f1eeab1c3670591d99cea7388610683d5bef445dec5c6e6e9c3455d155",
"contentHash": "ce952a4f124fea90252da49db22e196786c14ca138adf147a5eaa6883762fddb",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_26b16511dda58d22c906a0ee",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04148",
"moleculeId": "sa_a49603a97685df583b9ab44d",
"smiles": "CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a49603a97685df583b9ab44d",
"inchikey": "GLIBYEDSSIDGCK-RBBKRZOGSA-N",
"smiles": "CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15378",
"routeId": "sa_38d6bec259d098c5452e35c5",
"moleculeId": "sa_a49603a97685df583b9ab44d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a49603a97685df583b9ab44d",
"inchikey": "GLIBYEDSSIDGCK-RBBKRZOGSA-N",
"smiles": "CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2"
},
"smiles": "CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2",
"reactionStepId": "sa_6929956a030adca54c97cb27",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04507317;;129902\",\"rsmi\":\"Cl[C:5]([C@@H:4]1[C:2]([CH3:1])([CH3:3])[C@H:24]1[CH:25]=[C:26]([F:27])[F:28])=[O:6].[OH:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][c:13]2[c:14]1[CH2:15][CH2:16][CH2:17][c:18]1[c:19]-2[cH:20][cH:21][cH:22][cH:23]1>CCN(CC)CC.CCOCC.O>[CH3:1][C:2]1([CH3:3])[C@@H:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][c:13]3[c:14]2[CH2:15][CH2:16][CH2:17][c:18]2[c:19]-3[cH:20][cH:21][cH:22][cH:23]2)[C@@H:24]1[CH:25]=[C:26]([F:27])[F:28]\"},\"mapped_reaction_smiles\":\"Cl[C:5]([C@@H:4]1[C:2]([CH3:1])([CH3:3])[C@H:24]1[CH:25]=[C:26]([F:27])[F:28])=[O:6].[OH:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][c:13]2[c:14]1[CH2:15][CH2:16][CH2:17][c:18]1[c:19]-2[cH:20][cH:21][cH:22][cH:23]1>CCN(CC)CC.CCOCC.O>[CH3:1][C:2]1([CH3:3])[C@@H:4]([C:5](=[O:6])[O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][c:13]3[c:14]2[CH2:15][CH2:16][CH2:17][c:18]2[c:19]-3[cH:20][cH:21][cH:22][cH:23]2)[C@@H:24]1[CH:25]=[C:26]([F:27])[F:28]\"}",
"reactionStep": {
"id": "sa_6929956a030adca54c97cb27",
"reactionHash": "010c94cbfef054004bb9c9c0ae8117c55b7ab9643be7e8131326a7cdcf2b3ca6"
},
"children": [
{
"id": "15379",
"routeId": "sa_38d6bec259d098c5452e35c5",
"moleculeId": "sa_b415862c8c14d45a7a16cfe7",
"parentId": "15378",
"isLeaf": false,
"molecule": {
"id": "sa_b415862c8c14d45a7a16cfe7",
"inchikey": "CENBBIZFKFSICK-UHFFFAOYSA-N",
"smiles": "OCc1cccc2c1CCCc1ccccc1-2"
},
"smiles": "OCc1cccc2c1CCCc1ccccc1-2",
"reactionStepId": "sa_15adc6e1d57902eb904f2c28",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04507317;;129882\",\"rsmi\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][cH:6][c:7]2[c:8]1[CH2:9][CH2:10][CH2:11][c:12]1[c:13]-2[cH:14][cH:15][cH:16][cH:17]1>CCOCC.CO.O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]2[c:8]1[CH2:9][CH2:10][CH2:11][c:12]1[c:13]-2[cH:14][cH:15][cH:16][cH:17]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[c:3]1[cH:4][cH:5][cH:6][c:7]2[c:8]1[CH2:9][CH2:10][CH2:11][c:12]1[c:13]-2[cH:14][cH:15][cH:16][cH:17]1>CCOCC.CO.O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]2[c:8]1[CH2:9][CH2:10][CH2:11][c:12]1[c:13]-2[cH:14][cH:15][cH:16][cH:17]1\"}",
"reactionStep": {
"id": "sa_15adc6e1d57902eb904f2c28",
"reactionHash": "533b71d7598dea734bb220e595b7246a8ee20acd3bef47b9053b7acf87052d89"
},
"children": [
{
"id": "15380",
"routeId": "sa_38d6bec259d098c5452e35c5",
"moleculeId": "sa_61da422bb60910b980239de0",
"parentId": "15379",
"isLeaf": false,
"molecule": {
"id": "sa_61da422bb60910b980239de0",
"inchikey": "VTQOOAZSJOAOSM-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cccc2c1CCCc1ccccc1-2"
},
"smiles": "O=C(Cl)c1cccc2c1CCCc1ccccc1-2",
"reactionStepId": "sa_1c05866adf21a9bb74bb8c3f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04507317;;129881\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1>>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1>>[O:1]=[C:2]([Cl:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_1c05866adf21a9bb74bb8c3f",
"reactionHash": "94c9e9b1b0a4a8b85473d60fcc58f99c4ff29e68f7b9eb6215b9f3fe971231cd"
},
"children": [
{
"id": "15381",
"routeId": "sa_38d6bec259d098c5452e35c5",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "15380",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15382",
"routeId": "sa_38d6bec259d098c5452e35c5",
"moleculeId": "sa_e833c8267dedb2f2bb7d7c9a",
"parentId": "15380",
"isLeaf": false,
"molecule": {
"id": "sa_e833c8267dedb2f2bb7d7c9a",
"inchikey": "RTUQMPWKCYBBPC-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cccc2c1CCCc1ccccc1-2"
},
"smiles": "O=C(O)c1cccc2c1CCCc1ccccc1-2",
"reactionStepId": "sa_088dee971cba846af446c1d9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04507317;;129880\",\"rsmi\":\"N#[C:2][c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1.OCC[OH:1].[OH2:3]>[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"N#[C:2][c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1.OCC[OH:1].[OH2:3]>[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1[CH2:10][CH2:11][CH2:12][c:13]1[c:14]-2[cH:15][cH:16][cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_088dee971cba846af446c1d9",
"reactionHash": "120b1e2bdb3291776e965d1ce4b69bc052e674f43a595af02c6676fa1ab06fed"
},
"children": [
{
"id": "15383",
"routeId": "sa_38d6bec259d098c5452e35c5",
"moleculeId": "sa_daa2686ce35f5333036b911a",
"parentId": "15382",
"isLeaf": true,
"molecule": {
"id": "sa_daa2686ce35f5333036b911a",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"smiles": "OCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15384",
"routeId": "sa_38d6bec259d098c5452e35c5",
"moleculeId": "sa_01ff049b099f65af8c360c1b",
"parentId": "15382",
"isLeaf": true,
"molecule": {
"id": "sa_01ff049b099f65af8c360c1b",
"inchikey": "UVZCTEQMPWVIFR-UHFFFAOYSA-N",
"smiles": "N#Cc1cccc2c1CCCc1ccccc1-2"
},
"smiles": "N#Cc1cccc2c1CCCc1ccccc1-2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15385",
"routeId": "sa_38d6bec259d098c5452e35c5",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "15382",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "15386",
"routeId": "sa_38d6bec259d098c5452e35c5",
"moleculeId": "sa_398d7bc44d986712432b9d02",
"parentId": "15378",
"isLeaf": true,
"molecule": {
"id": "sa_398d7bc44d986712432b9d02",
"inchikey": "FNGLEHQBWQQRIT-UJURSFKZSA-N",
"smiles": "CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)Cl"
},
"smiles": "CC1(C)[C@@H](C=C(F)F)[C@@H]1C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}