Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(N2CCN(C(=O)NCCN(C)C)CC2)cc1
InChiKey
BGFQALRPQNDUKA-UHFFFAOYSA-N
Route Signature
6bb928a3343d52b4064a955dc6ceb5daa93a1bc2e8ee19b1a0846eac7ba53360
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_0371915e52c673f592c34b76",
"signature": "6bb928a3343d52b4064a955dc6ceb5daa93a1bc2e8ee19b1a0846eac7ba53360",
"contentHash": "6e861762c6f455c4ec68eac3274014e5fd5df802fef032d844fa01ca46f05dcc",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_249a5f43c9fe9cb9e7adc802",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05072",
"moleculeId": "sa_ce81d6f430ac0cfe6b37da99",
"smiles": "COc1ccc(N2CCN(C(=O)NCCN(C)C)CC2)cc1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_ce81d6f430ac0cfe6b37da99",
"inchikey": "BGFQALRPQNDUKA-UHFFFAOYSA-N",
"smiles": "COc1ccc(N2CCN(C(=O)NCCN(C)C)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "7522",
"routeId": "sa_0371915e52c673f592c34b76",
"moleculeId": "sa_ce81d6f430ac0cfe6b37da99",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_ce81d6f430ac0cfe6b37da99",
"inchikey": "BGFQALRPQNDUKA-UHFFFAOYSA-N",
"smiles": "COc1ccc(N2CCN(C(=O)NCCN(C)C)CC2)cc1"
},
"smiles": "COc1ccc(N2CCN(C(=O)NCCN(C)C)CC2)cc1",
"reactionStepId": "sa_fc1c0521985d8415e282aef8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04960776;;219191\",\"rsmi\":\"Fc1ccc(N2CCN([C:11](=[O:12])[NH:13][CH2:14][CH2:15][N:16]([CH3:17])[CH3:18])CC2)cc1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][NH:10][CH2:19][CH2:20]2)[cH:21][cH:22]1>C1CCOC1.CN(C)CCN.O=C(n1ccnc1)n1ccnc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([C:11](=[O:12])[NH:13][CH2:14][CH2:15][N:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Fc1ccc(N2CCN([C:11](=[O:12])[NH:13][CH2:14][CH2:15][N:16]([CH3:17])[CH3:18])CC2)cc1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][NH:10][CH2:19][CH2:20]2)[cH:21][cH:22]1>C1CCOC1.CN(C)CCN.O=C(n1ccnc1)n1ccnc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([C:11](=[O:12])[NH:13][CH2:14][CH2:15][N:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_fc1c0521985d8415e282aef8",
"reactionHash": "8abb8c0cac8f718a5398657342791c195e44493cdbbbc62378c6d1b73710ad27"
},
"children": [
{
"id": "7523",
"routeId": "sa_0371915e52c673f592c34b76",
"moleculeId": "sa_22743030ca45985191164c4c",
"parentId": "7522",
"isLeaf": true,
"molecule": {
"id": "sa_22743030ca45985191164c4c",
"inchikey": "MRDGZSKYFPGAKP-UHFFFAOYSA-N",
"smiles": "COc1ccc(N2CCNCC2)cc1"
},
"smiles": "COc1ccc(N2CCNCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7524",
"routeId": "sa_0371915e52c673f592c34b76",
"moleculeId": "sa_a9b94364a38c156108189e75",
"parentId": "7522",
"isLeaf": false,
"molecule": {
"id": "sa_a9b94364a38c156108189e75",
"inchikey": "YMWSDSKUNYUOKR-UHFFFAOYSA-N",
"smiles": "CN(C)CCNC(=O)N1CCN(c2ccc(F)cc2)CC1"
},
"smiles": "CN(C)CCNC(=O)N1CCN(c2ccc(F)cc2)CC1",
"reactionStepId": "sa_f76b7ba30a5c55086df172b7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04960776;;219188\",\"rsmi\":\"[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH2:6].[NH:9]1[CH2:10][CH2:11][N:12]([c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1.c1cn([C:7](n2ccnc2)=[O:8])cn1>C1CCOC1>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][N:12]([c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"},\"mapped_reaction_smiles\":\"[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH2:6].[NH:9]1[CH2:10][CH2:11][N:12]([c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1.c1cn([C:7](n2ccnc2)=[O:8])cn1>C1CCOC1>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][C:7](=[O:8])[N:9]1[CH2:10][CH2:11][N:12]([c:13]2[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"reactionStep": {
"id": "sa_f76b7ba30a5c55086df172b7",
"reactionHash": "fa134c565bf4db98e24e188444c2d3c7f6d91ccc5f2c30b0756304f06622a56e"
},
"children": [
{
"id": "7525",
"routeId": "sa_0371915e52c673f592c34b76",
"moleculeId": "sa_6ac526bb46c0389a656c742b",
"parentId": "7524",
"isLeaf": true,
"molecule": {
"id": "sa_6ac526bb46c0389a656c742b",
"inchikey": "AVJKDKWRVSSJPK-UHFFFAOYSA-N",
"smiles": "Fc1ccc(N2CCNCC2)cc1"
},
"smiles": "Fc1ccc(N2CCNCC2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7526",
"routeId": "sa_0371915e52c673f592c34b76",
"moleculeId": "sa_f26b74c4ec28c4c03fe2dbe3",
"parentId": "7524",
"isLeaf": true,
"molecule": {
"id": "sa_f26b74c4ec28c4c03fe2dbe3",
"inchikey": "DILRJUIACXKSQE-UHFFFAOYSA-N",
"smiles": "CN(C)CCN"
},
"smiles": "CN(C)CCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7527",
"routeId": "sa_0371915e52c673f592c34b76",
"moleculeId": "sa_0b30a91a54f3198f02aa887d",
"parentId": "7524",
"isLeaf": true,
"molecule": {
"id": "sa_0b30a91a54f3198f02aa887d",
"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
},
"smiles": "O=C(n1ccnc1)n1ccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}