Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NCC1(F)CCOCC1
InChiKey
OFAYDVVDQZEUIY-UHFFFAOYSA-N
Route Signature
6aa76384ea8eef972589b571d12fa2a0a43658ea9816ecce1faf77a50f78ee7a
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a5p01067qdddsx9x0sy",
"signature": "6aa76384ea8eef972589b571d12fa2a0a43658ea9816ecce1faf77a50f78ee7a",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a5p01057qdd80ketvp4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08145",
"moleculeId": "am2w722se3tvdkxispw58ma7",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "am2w722se3tvdkxispw58ma7",
"inchikey": "OFAYDVVDQZEUIY-UHFFFAOYSA-N",
"smiles": "NCC1(F)CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a5q01077qddpdb6lnzl",
"routeId": "cmisc0a5p01067qdddsx9x0sy",
"moleculeId": "am2w722se3tvdkxispw58ma7",
"parentId": null,
"reactionStepId": "tfrni3hhq801o6txubesxpx7",
"isLeaf": false,
"molecule": {
"id": "am2w722se3tvdkxispw58ma7",
"inchikey": "OFAYDVVDQZEUIY-UHFFFAOYSA-N",
"smiles": "NCC1(F)CCOCC1"
},
"reactionStep": {
"id": "tfrni3hhq801o6txubesxpx7",
"reactionHash": "bf73d34eeaea2cfbd7f6ac65365b84ca95f0fbb3fcb9d36846b10e82fda5ad99",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisc0a5q01087qddx2ofbwzf",
"routeId": "cmisc0a5p01067qdddsx9x0sy",
"moleculeId": "of50ckb8tzwb560e1am943sw",
"parentId": "cmisc0a5q01077qddpdb6lnzl",
"reactionStepId": "dbnjwx1jgg035bgoc3zqp6q5",
"isLeaf": false,
"molecule": {
"id": "of50ckb8tzwb560e1am943sw",
"inchikey": "GULIWPCOTLWGRM-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1CC1(F)CCOCC1"
},
"reactionStep": {
"id": "dbnjwx1jgg035bgoc3zqp6q5",
"reactionHash": "bdf0c8562c73004cf94c5d30fed59468c45a091bc5e83ff3408adc72e10a0167",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisc0a5q01097qddm1sxk861",
"routeId": "cmisc0a5p01067qdddsx9x0sy",
"moleculeId": "pgn3shsj1ww6058kq6s5q52l",
"parentId": "cmisc0a5q01087qddx2ofbwzf",
"reactionStepId": "r8j6xrxq5zo9q77hebt0ik9y",
"isLeaf": false,
"molecule": {
"id": "pgn3shsj1ww6058kq6s5q52l",
"inchikey": "KGZXSWWBLRHPQN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCC1(F)CCOCC1"
},
"reactionStep": {
"id": "r8j6xrxq5zo9q77hebt0ik9y",
"reactionHash": "9e6104f89ccb821871fd29fd9bac92dd3125d44af8f05c6812fa0dbf8337eb01",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisc0a5q010b7qdduq2815i4",
"routeId": "cmisc0a5p01067qdddsx9x0sy",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0a5q01097qddm1sxk861",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a5q010c7qdd46er6c0x",
"routeId": "cmisc0a5p01067qdddsx9x0sy",
"moleculeId": "r196lbh7dhe847wcogihfo8q",
"parentId": "cmisc0a5q01097qddm1sxk861",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r196lbh7dhe847wcogihfo8q",
"inchikey": "SCZDHDHAWKBYHY-UHFFFAOYSA-N",
"smiles": "OCC1(F)CCOCC1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0a5q010a7qddlpoqv9hw",
"routeId": "cmisc0a5p01067qdddsx9x0sy",
"moleculeId": "ot0t5qfibenpb11gezh6uma6",
"parentId": "cmisc0a5q01087qddx2ofbwzf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ot0t5qfibenpb11gezh6uma6",
"inchikey": "XKJCHHZQLQNZHY-UHFFFAOYSA-N",
"smiles": "O=C1N=C(O)c2ccccc21"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}