Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCC1CNCCN1C
InChiKey
FFNWDFIAKAJYPR-UHFFFAOYSA-N
Route Signature
f47465604a70d25305568709318615a0e8049c3d301a27c7c8e649c6c0661370
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_339405d648f96b9d73ed3e8b",
"signature": "f47465604a70d25305568709318615a0e8049c3d301a27c7c8e649c6c0661370",
"contentHash": "474987f33b6308e7fa9abc34cd30c8a212e229f88ddad295b1bbeaa6481827b8",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_b46bfe3270067b79a5835363",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-05406",
"moleculeId": "sa_c92b2e4827347ecd1627e59c",
"smiles": "COCCC1CNCCN1C",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_c92b2e4827347ecd1627e59c",
"inchikey": "FFNWDFIAKAJYPR-UHFFFAOYSA-N",
"smiles": "COCCC1CNCCN1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15692",
"routeId": "sa_339405d648f96b9d73ed3e8b",
"moleculeId": "sa_c92b2e4827347ecd1627e59c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c92b2e4827347ecd1627e59c",
"inchikey": "FFNWDFIAKAJYPR-UHFFFAOYSA-N",
"smiles": "COCCC1CNCCN1C"
},
"smiles": "COCCC1CNCCN1C",
"reactionStepId": "sa_201ff99263ecef916ce6f415",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060270656A1;0349;409943\",\"rsmi\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[N:7]2[CH2:6][CH:5]([CH2:4][CH2:3][O:2][CH3:1])[N:10]([CH3:11])[CH2:9][CH2:8]2)cc1>CCO.Cl>[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][NH:7][CH2:8][CH2:9][N:10]1[CH3:11]\"},\"mapped_reaction_smiles\":\"c1ccc(C(c2ccccc2)(c2ccccc2)[N:7]2[CH2:6][CH:5]([CH2:4][CH2:3][O:2][CH3:1])[N:10]([CH3:11])[CH2:9][CH2:8]2)cc1>CCO.Cl>[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][NH:7][CH2:8][CH2:9][N:10]1[CH3:11]\"}",
"reactionStep": {
"id": "sa_201ff99263ecef916ce6f415",
"reactionHash": "becf9d99600376bf065a194a613ebe8316cb1078a1d6f44eb75f4603435b713c"
},
"children": [
{
"id": "15693",
"routeId": "sa_339405d648f96b9d73ed3e8b",
"moleculeId": "sa_6c5377d6eecdba3fcd729416",
"parentId": "15692",
"isLeaf": false,
"molecule": {
"id": "sa_6c5377d6eecdba3fcd729416",
"inchikey": "ZIIYCXBNVXFPHQ-UHFFFAOYSA-N",
"smiles": "COCCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1C"
},
"smiles": "COCCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1C",
"reactionStepId": "sa_bff31a0f6828164265834710",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060270656A1;0347;409942\",\"rsmi\":\"O=[CH2:30].[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][NH:29]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O.Cl.[Na+].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][N:29]1[CH3:30]\"},\"mapped_reaction_smiles\":\"O=[CH2:30].[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][NH:29]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O.Cl.[Na+].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][N:29]1[CH3:30]\"}",
"reactionStep": {
"id": "sa_bff31a0f6828164265834710",
"reactionHash": "5ec2b94985f05e374882861fbea562fa7f68a66acb8805b142734c423366758e"
},
"children": [
{
"id": "15694",
"routeId": "sa_339405d648f96b9d73ed3e8b",
"moleculeId": "sa_f9c15667ce210593ac929e1d",
"parentId": "15693",
"isLeaf": false,
"molecule": {
"id": "sa_f9c15667ce210593ac929e1d",
"inchikey": "CURURZYURWGLOR-UHFFFAOYSA-N",
"smiles": "COCCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1"
},
"smiles": "COCCC1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1",
"reactionStepId": "sa_e99c1615e01d0046229614ff",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060270656A1;0345;409941\",\"rsmi\":\"Cl[C:8]([c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][NH:7][CH2:27][CH2:28][NH:29]1>CCN(CC)CC.ClCCl>[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][NH:29]1\"},\"mapped_reaction_smiles\":\"Cl[C:8]([c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][NH:7][CH2:27][CH2:28][NH:29]1>CCN(CC)CC.ClCCl>[CH3:1][O:2][CH2:3][CH2:4][CH:5]1[CH2:6][N:7]([C:8]([c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)([c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH2:27][CH2:28][NH:29]1\"}",
"reactionStep": {
"id": "sa_e99c1615e01d0046229614ff",
"reactionHash": "7f06693fd3ce61df2a603d2a4b33450d0f7000cb73755dad4d3abe17b8fe38d7"
},
"children": [
{
"id": "15695",
"routeId": "sa_339405d648f96b9d73ed3e8b",
"moleculeId": "sa_966de284747392e3a06c0765",
"parentId": "15694",
"isLeaf": true,
"molecule": {
"id": "sa_966de284747392e3a06c0765",
"inchikey": "JBWKIWSBJXDJDT-UHFFFAOYSA-N",
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "ClC(c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15696",
"routeId": "sa_339405d648f96b9d73ed3e8b",
"moleculeId": "sa_cece94529bee4dfd1f2b38e8",
"parentId": "15694",
"isLeaf": true,
"molecule": {
"id": "sa_cece94529bee4dfd1f2b38e8",
"inchikey": "JLKZFXSTWRYDHS-UHFFFAOYSA-N",
"smiles": "COCCC1CNCCN1"
},
"smiles": "COCCC1CNCCN1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15697",
"routeId": "sa_339405d648f96b9d73ed3e8b",
"moleculeId": "sa_fa48b0311f9ecb906b2132fe",
"parentId": "15693",
"isLeaf": true,
"molecule": {
"id": "sa_fa48b0311f9ecb906b2132fe",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"smiles": "C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}