Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1
InChiKey
FPXWSOZSYJHYIH-UHFFFAOYSA-N
Route Signature
df98e6a7537bccae40be219a124c487b20b370ac58d207c39dfaf8516889ed88
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ee961a33d647b58c9cfbdb00",
"signature": "df98e6a7537bccae40be219a124c487b20b370ac58d207c39dfaf8516889ed88",
"contentHash": "a89d91df0b19b18269807f463c7bd65aff9a8308ee7e557614e4605534010c23",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_1fa25244fcd1fa84fcfc90be",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-08575",
"moleculeId": "sa_fc2d688ead6442960da67118",
"smiles": "O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_fc2d688ead6442960da67118",
"inchikey": "FPXWSOZSYJHYIH-UHFFFAOYSA-N",
"smiles": "O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "8614",
"routeId": "sa_ee961a33d647b58c9cfbdb00",
"moleculeId": "sa_fc2d688ead6442960da67118",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fc2d688ead6442960da67118",
"inchikey": "FPXWSOZSYJHYIH-UHFFFAOYSA-N",
"smiles": "O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1"
},
"smiles": "O=C(Cn1ccc(-c2ccccc2)n1)NCC1CCN(Cc2ccccc2)C1",
"reactionStepId": "sa_d995d5e149f2cfcc18b73bfe",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06166015;;495781\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][n:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1.[NH2:15][CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28]1>NCC1CCN(Cc2ccc(Cl)c(Cl)c2)C1>[O:1]=[C:2]([CH2:3][n:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1)[NH:15][CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[CH2:3][n:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1.[NH2:15][CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28]1>NCC1CCN(Cc2ccc(Cl)c(Cl)c2)C1>[O:1]=[C:2]([CH2:3][n:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[n:14]1)[NH:15][CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([CH2:21][c:22]2[cH:23][cH:24][cH:25][cH:26][cH:27]2)[CH2:28]1\"}",
"reactionStep": {
"id": "sa_d995d5e149f2cfcc18b73bfe",
"reactionHash": "3f93bb440eede1ea47559fe57fe1ba6c528ae5e08ad3b65dfe4b9e95b4f66be9"
},
"children": [
{
"id": "8615",
"routeId": "sa_ee961a33d647b58c9cfbdb00",
"moleculeId": "sa_93264619b4c89f5fcb0d618a",
"parentId": "8614",
"isLeaf": false,
"molecule": {
"id": "sa_93264619b4c89f5fcb0d618a",
"inchikey": "SUAKIVNGQVUKJA-UHFFFAOYSA-N",
"smiles": "NCC1CCN(Cc2ccccc2)C1"
},
"smiles": "NCC1CCN(Cc2ccccc2)C1",
"reactionStepId": "sa_3832ccb8985025e13138fa79",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06166015;;495766\",\"rsmi\":\"O=[C:2]([NH2:1])[CH:3]1[CH2:4][C:5](=O)[N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1\"},\"mapped_reaction_smiles\":\"O=[C:2]([NH2:1])[CH:3]1[CH2:4][C:5](=O)[N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[CH2:14]1\"}",
"reactionStep": {
"id": "sa_3832ccb8985025e13138fa79",
"reactionHash": "9c2853b22a67b2caecded44d39b973df8a3d209da835301c4153b30a6c1ede46"
},
"children": [
{
"id": "8616",
"routeId": "sa_ee961a33d647b58c9cfbdb00",
"moleculeId": "sa_c76630868b11928c0172e6dd",
"parentId": "8615",
"isLeaf": false,
"molecule": {
"id": "sa_c76630868b11928c0172e6dd",
"inchikey": "GXFFGHGZXQWFHG-UHFFFAOYSA-N",
"smiles": "NC(=O)C1CC(=O)N(Cc2ccccc2)C1"
},
"smiles": "NC(=O)C1CC(=O)N(Cc2ccccc2)C1",
"reactionStepId": "sa_d5f50a5034c2bc265f01c1b3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06166015;;495765\",\"rsmi\":\"CO[C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1.[NH3:1]>CO>[NH2:1][C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1\"},\"mapped_reaction_smiles\":\"CO[C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1.[NH3:1]>CO>[NH2:1][C:2](=[O:3])[CH:4]1[CH2:5][C:6](=[O:7])[N:8]([CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1\"}",
"reactionStep": {
"id": "sa_d5f50a5034c2bc265f01c1b3",
"reactionHash": "50a3d0051c52c1367bbe3765ea72c20f49bbf5ec995188dd408a9f0b07def36e"
},
"children": [
{
"id": "8617",
"routeId": "sa_ee961a33d647b58c9cfbdb00",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "8616",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8618",
"routeId": "sa_ee961a33d647b58c9cfbdb00",
"moleculeId": "sa_c53c36adc47cdca932594ae5",
"parentId": "8616",
"isLeaf": true,
"molecule": {
"id": "sa_c53c36adc47cdca932594ae5",
"inchikey": "WTRWSSDZHQOPJI-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CC(=O)N(Cc2ccccc2)C1"
},
"smiles": "COC(=O)C1CC(=O)N(Cc2ccccc2)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "8619",
"routeId": "sa_ee961a33d647b58c9cfbdb00",
"moleculeId": "sa_7c480220839484db28f0031b",
"parentId": "8614",
"isLeaf": true,
"molecule": {
"id": "sa_7c480220839484db28f0031b",
"inchikey": "WLGJCAOQGPHLPW-UHFFFAOYSA-N",
"smiles": "O=C(O)Cn1ccc(-c2ccccc2)n1"
},
"smiles": "O=C(O)Cn1ccc(-c2ccccc2)n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}