Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC#CCOc1cc(OC(C)C(C)(C)F)ncn1
InChiKey
DAZAJMSMKFDUHT-UHFFFAOYSA-N
Route Signature
12f9fd58cbbd59998378de7836dfdd3f8ea484b7719b168455da717a8b9446f6
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7d3651224e4b4a3cd813ac9e",
"signature": "12f9fd58cbbd59998378de7836dfdd3f8ea484b7719b168455da717a8b9446f6",
"contentHash": "da45ff0e300f9e8b16f85f1f47cc0fbefc47e627b1958de7548b970ab54788a5",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_a9928524d2c8167502063a2a",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08353",
"moleculeId": "sa_b01659e82fd2acf7d28e4661",
"smiles": "CCC#CCOc1cc(OC(C)C(C)(C)F)ncn1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b01659e82fd2acf7d28e4661",
"inchikey": "DAZAJMSMKFDUHT-UHFFFAOYSA-N",
"smiles": "CCC#CCOc1cc(OC(C)C(C)(C)F)ncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8572",
"routeId": "sa_7d3651224e4b4a3cd813ac9e",
"moleculeId": "sa_b01659e82fd2acf7d28e4661",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b01659e82fd2acf7d28e4661",
"inchikey": "DAZAJMSMKFDUHT-UHFFFAOYSA-N",
"smiles": "CCC#CCOc1cc(OC(C)C(C)(C)F)ncn1"
},
"smiles": "CCC#CCOc1cc(OC(C)C(C)(C)F)ncn1",
"reactionStepId": "sa_f9e1f83734d96a02ccbd32aa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07223769B2;0223;788581\",\"rsmi\":\"CCN(CC)S(F)(F)[F:16].O[C:13]([CH:11]([O:10][c:9]1[cH:8][c:7]([O:6][CH2:5][C:4]#[C:3][CH2:2][CH3:1])[n:19][cH:18][n:17]1)[CH3:12])([CH3:14])[CH3:15]>ClC(Cl)Cl.O>[CH3:1][CH2:2][C:3]#[C:4][CH2:5][O:6][c:7]1[cH:8][c:9]([O:10][CH:11]([CH3:12])[C:13]([CH3:14])([CH3:15])[F:16])[n:17][cH:18][n:19]1\"},\"mapped_reaction_smiles\":\"CCN(CC)S(F)(F)[F:16].O[C:13]([CH:11]([O:10][c:9]1[cH:8][c:7]([O:6][CH2:5][C:4]#[C:3][CH2:2][CH3:1])[n:19][cH:18][n:17]1)[CH3:12])([CH3:14])[CH3:15]>ClC(Cl)Cl.O>[CH3:1][CH2:2][C:3]#[C:4][CH2:5][O:6][c:7]1[cH:8][c:9]([O:10][CH:11]([CH3:12])[C:13]([CH3:14])([CH3:15])[F:16])[n:17][cH:18][n:19]1\"}",
"reactionStep": {
"id": "sa_f9e1f83734d96a02ccbd32aa",
"reactionHash": "47f85f7e64a3c00601eae97ed30b100a3ac4cffbba5944d34e3474246144efa8"
},
"children": [
{
"id": "8573",
"routeId": "sa_7d3651224e4b4a3cd813ac9e",
"moleculeId": "sa_ea36804e09a923c015915fb2",
"parentId": "8572",
"isLeaf": true,
"molecule": {
"id": "sa_ea36804e09a923c015915fb2",
"inchikey": "CSJLBAMHHLJAAS-UHFFFAOYSA-N",
"smiles": "CCN(CC)S(F)(F)F"
},
"smiles": "CCN(CC)S(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8574",
"routeId": "sa_7d3651224e4b4a3cd813ac9e",
"moleculeId": "sa_174446a1a1ce9d56f61f4330",
"parentId": "8572",
"isLeaf": false,
"molecule": {
"id": "sa_174446a1a1ce9d56f61f4330",
"inchikey": "SWFLKRFSIFAEIY-UHFFFAOYSA-N",
"smiles": "CCC#CCOc1cc(OC(C)C(C)(C)O)ncn1"
},
"smiles": "CCC#CCOc1cc(OC(C)C(C)(C)O)ncn1",
"reactionStepId": "sa_83660d6deb5512cab20d287d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07223769B2;0309;788613\",\"rsmi\":\"Cl[c:7]1[n:8][cH:9][n:10][c:11]([O:12][CH:13]([CH3:14])[C:15]([CH3:16])([CH3:17])[OH:18])[cH:19]1.[CH3:1][CH2:2][C:3]#[C:4][CH2:5][OH:6]>C1CCOC1.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][C:3]#[C:4][CH2:5][O:6][c:7]1[n:8][cH:9][n:10][c:11]([O:12][CH:13]([CH3:14])[C:15]([CH3:16])([CH3:17])[OH:18])[cH:19]1\"},\"mapped_reaction_smiles\":\"Cl[c:7]1[n:8][cH:9][n:10][c:11]([O:12][CH:13]([CH3:14])[C:15]([CH3:16])([CH3:17])[OH:18])[cH:19]1.[CH3:1][CH2:2][C:3]#[C:4][CH2:5][OH:6]>C1CCOC1.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][C:3]#[C:4][CH2:5][O:6][c:7]1[n:8][cH:9][n:10][c:11]([O:12][CH:13]([CH3:14])[C:15]([CH3:16])([CH3:17])[OH:18])[cH:19]1\"}",
"reactionStep": {
"id": "sa_83660d6deb5512cab20d287d",
"reactionHash": "d6788b18eed26815cd5fde00cc0b6c3f958ffdc8171322d09e17aa2a5f7204e3"
},
"children": [
{
"id": "8575",
"routeId": "sa_7d3651224e4b4a3cd813ac9e",
"moleculeId": "sa_a9869ccfa326bbc6de6be26b",
"parentId": "8574",
"isLeaf": false,
"molecule": {
"id": "sa_a9869ccfa326bbc6de6be26b",
"inchikey": "LRBQYALBLDOOKM-UHFFFAOYSA-N",
"smiles": "CC(Oc1cc(Cl)ncn1)C(C)(C)O"
},
"smiles": "CC(Oc1cc(Cl)ncn1)C(C)(C)O",
"reactionStepId": "sa_116712d1f4add3bb5970c65d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07223769B2;0306;788612\",\"rsmi\":\"Cl[c:4]1[cH:5][c:6]([Cl:7])[n:8][cH:9][n:10]1.[CH3:1][CH:2]([OH:3])[C:11]([CH3:12])([CH3:13])[OH:14]>C1CCOC1.Cl.[HH].N.[Na+]>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([Cl:7])[n:8][cH:9][n:10]1)[C:11]([CH3:12])([CH3:13])[OH:14]\"},\"mapped_reaction_smiles\":\"Cl[c:4]1[cH:5][c:6]([Cl:7])[n:8][cH:9][n:10]1.[CH3:1][CH:2]([OH:3])[C:11]([CH3:12])([CH3:13])[OH:14]>C1CCOC1.Cl.[HH].N.[Na+]>[CH3:1][CH:2]([O:3][c:4]1[cH:5][c:6]([Cl:7])[n:8][cH:9][n:10]1)[C:11]([CH3:12])([CH3:13])[OH:14]\"}",
"reactionStep": {
"id": "sa_116712d1f4add3bb5970c65d",
"reactionHash": "5960e744de2ddeeb6eb6704453a017d412a429f9fa16e96b08ed3f567b8cbe22"
},
"children": [
{
"id": "8576",
"routeId": "sa_7d3651224e4b4a3cd813ac9e",
"moleculeId": "sa_ac9376e92a709df83679dcae",
"parentId": "8575",
"isLeaf": true,
"molecule": {
"id": "sa_ac9376e92a709df83679dcae",
"inchikey": "IDEOPBXRUBNYBN-UHFFFAOYSA-N",
"smiles": "CC(O)C(C)(C)O"
},
"smiles": "CC(O)C(C)(C)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8577",
"routeId": "sa_7d3651224e4b4a3cd813ac9e",
"moleculeId": "sa_db8aea1103296dc9b89dfb68",
"parentId": "8575",
"isLeaf": true,
"molecule": {
"id": "sa_db8aea1103296dc9b89dfb68",
"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"smiles": "Clc1cc(Cl)ncn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8578",
"routeId": "sa_7d3651224e4b4a3cd813ac9e",
"moleculeId": "sa_0e6d7cea405479805caaa301",
"parentId": "8574",
"isLeaf": true,
"molecule": {
"id": "sa_0e6d7cea405479805caaa301",
"inchikey": "WLPYSOCRPHTIDZ-UHFFFAOYSA-N",
"smiles": "CCC#CCO"
},
"smiles": "CCC#CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}