Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCC1(F)CCOCC1
InChiKey
OFAYDVVDQZEUIY-UHFFFAOYSA-N
Route Signature
8a03683bd60d708527d77413e80c7ee8a2f2185b2da0a27803018b6135bdbfa8
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2fa7daaef6c6d16ce229b3d1",
"signature": "8a03683bd60d708527d77413e80c7ee8a2f2185b2da0a27803018b6135bdbfa8",
"contentHash": "339fb0324f5bad70305db87cdf6596cf1dd521541e98ecdd8b21d6d7c3aa14b1",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_a849ad6e54bcc91614777f4a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08145",
"moleculeId": "sa_84a64e0c96ab6f76a99bb153",
"smiles": "NCC1(F)CCOCC1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_84a64e0c96ab6f76a99bb153",
"inchikey": "OFAYDVVDQZEUIY-UHFFFAOYSA-N",
"smiles": "NCC1(F)CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16370",
"routeId": "sa_2fa7daaef6c6d16ce229b3d1",
"moleculeId": "sa_84a64e0c96ab6f76a99bb153",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_84a64e0c96ab6f76a99bb153",
"inchikey": "OFAYDVVDQZEUIY-UHFFFAOYSA-N",
"smiles": "NCC1(F)CCOCC1"
},
"smiles": "NCC1(F)CCOCC1",
"reactionStepId": "sa_4610be4f51a75fc2ca3a08fa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150183775A1;2851;1716676\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:1]1[CH2:2][C:3]1([F:4])[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1>CCO.ClCCl.NN>[NH2:1][CH2:2][C:3]1([F:4])[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1\"},\"mapped_reaction_smiles\":\"O=C1c2ccccc2C(=O)[N:1]1[CH2:2][C:3]1([F:4])[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1>CCO.ClCCl.NN>[NH2:1][CH2:2][C:3]1([F:4])[CH2:5][CH2:6][O:7][CH2:8][CH2:9]1\"}",
"reactionStep": {
"id": "sa_4610be4f51a75fc2ca3a08fa",
"reactionHash": "bf73d34eeaea2cfbd7f6ac65365b84ca95f0fbb3fcb9d36846b10e82fda5ad99"
},
"children": [
{
"id": "16371",
"routeId": "sa_2fa7daaef6c6d16ce229b3d1",
"moleculeId": "sa_090d0cdeab7c10a46f67b297",
"parentId": "16370",
"isLeaf": false,
"molecule": {
"id": "sa_090d0cdeab7c10a46f67b297",
"inchikey": "GULIWPCOTLWGRM-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1CC1(F)CCOCC1"
},
"smiles": "O=C1c2ccccc2C(=O)N1CC1(F)CCOCC1",
"reactionStepId": "sa_9ebb57d3765ee78ee48f2e99",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150183775A1;2850;1716675\",\"rsmi\":\"CS(=O)(=O)O[CH2:12][C:13]1([F:14])[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1.[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[NH:11]1>CCOC(C)=O.CN(C)C=O.[K]>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[CH2:12][C:13]1([F:14])[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:12][C:13]1([F:14])[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1.[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[NH:11]1>CCOC(C)=O.CN(C)C=O.[K]>[O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[N:11]1[CH2:12][C:13]1([F:14])[CH2:15][CH2:16][O:17][CH2:18][CH2:19]1\"}",
"reactionStep": {
"id": "sa_9ebb57d3765ee78ee48f2e99",
"reactionHash": "bdf0c8562c73004cf94c5d30fed59468c45a091bc5e83ff3408adc72e10a0167"
},
"children": [
{
"id": "16372",
"routeId": "sa_2fa7daaef6c6d16ce229b3d1",
"moleculeId": "sa_a2d08a755654cf80f6359bff",
"parentId": "16371",
"isLeaf": false,
"molecule": {
"id": "sa_a2d08a755654cf80f6359bff",
"inchikey": "KGZXSWWBLRHPQN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC1(F)CCOCC1"
},
"smiles": "CS(=O)(=O)OCC1(F)CCOCC1",
"reactionStepId": "sa_f8a4721d1fe6541d91e8003d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150183775A1;2849;1716674\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][C:7]1([F:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][C:7]1([F:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13]1\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][C:7]1([F:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13]1>CCN(CC)CC.CN(C)c1ccncc1.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][C:7]1([F:8])[CH2:9][CH2:10][O:11][CH2:12][CH2:13]1\"}",
"reactionStep": {
"id": "sa_f8a4721d1fe6541d91e8003d",
"reactionHash": "9e6104f89ccb821871fd29fd9bac92dd3125d44af8f05c6812fa0dbf8337eb01"
},
"children": [
{
"id": "16373",
"routeId": "sa_2fa7daaef6c6d16ce229b3d1",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "16372",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16374",
"routeId": "sa_2fa7daaef6c6d16ce229b3d1",
"moleculeId": "sa_b5780245f294405b18dd4671",
"parentId": "16372",
"isLeaf": true,
"molecule": {
"id": "sa_b5780245f294405b18dd4671",
"inchikey": "SCZDHDHAWKBYHY-UHFFFAOYSA-N",
"smiles": "OCC1(F)CCOCC1"
},
"smiles": "OCC1(F)CCOCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16375",
"routeId": "sa_2fa7daaef6c6d16ce229b3d1",
"moleculeId": "sa_55c000779ce0b3d5072b008b",
"parentId": "16371",
"isLeaf": true,
"molecule": {
"id": "sa_55c000779ce0b3d5072b008b",
"inchikey": "XKJCHHZQLQNZHY-UHFFFAOYSA-N",
"smiles": "O=C1N=C(O)c2ccccc21"
},
"smiles": "O=C1NC(=O)c2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}