Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12
InChiKey
RIKUKWAHWCIYBG-UHFFFAOYSA-N
Route Content Hash
0c7461d8bc705a3ef5aaeffa74b5be62484196e72c7b15cee2c16ad52735ace3
Route Signature
e705bc5ed179e2b942ea2473a14045368b5c4b4546a8fb6619c7d70ff804f03a
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fpd0098boddoahyogvi",
"signature": "eac5b9b73527a35b1cc33be8c0ea83edeb82efce01598dda9b7f33ad9ac36ee2",
"contentHash": "784f7039d8f88b7e99c4970cf51936c062355845c3fe8040fec502b054367c4d",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0fpa008yboddtx01yxc9",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-04968",
"moleculeId": "nxfen23gyopbsul24zogt7ch",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nxfen23gyopbsul24zogt7ch",
"inchikey": "RIKUKWAHWCIYBG-UHFFFAOYSA-N",
"smiles": "CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fpd0099bodd33io0wup",
"routeId": "cmisc0fpd0098boddoahyogvi",
"moleculeId": "nxfen23gyopbsul24zogt7ch",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130165651A1;0439;1387248\",\"rsmi\":\"Clc1cccc2cc([B:8]3[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]3)[nH]c12.[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][cH:7][cH:17][c:18]2[cH:19][cH:20][cH:21]1>>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([B:8]3[O:9][C:10]([CH3:11])([CH3:12])[C:13]([CH3:14])([CH3:15])[O:16]3)[cH:17][c:18]2[cH:19][cH:20][cH:21]1\"}",
"molecule": {
"id": "nxfen23gyopbsul24zogt7ch",
"inchikey": "RIKUKWAHWCIYBG-UHFFFAOYSA-N",
"smiles": "CCOc1cccc2cc(B3OC(C)(C)C(C)(C)O3)[nH]c12"
},
"children": [
{
"id": "cmisc0fpd009aboddkr8qw041",
"routeId": "cmisc0fpd0098boddoahyogvi",
"moleculeId": "kx3d2eso2t0hags0kvyc1l1t",
"parentId": "cmisc0fpd0099bodd33io0wup",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130165651A1;0402;1387230\",\"rsmi\":\"CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)OC1(C)C.[cH:6]1[cH:7][c:8]2[cH:9][cH:10][cH:11][c:12]([Cl:13])[c:14]2[nH:15]1>CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.COCCOC>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]3[cH:9][cH:10][cH:11][c:12]([Cl:13])[c:14]3[nH:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"molecule": {
"id": "kx3d2eso2t0hags0kvyc1l1t",
"inchikey": "GCBQXISUKKDBPP-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc3cccc(Cl)c3[nH]2)OC1(C)C"
},
"children": [
{
"id": "cmisc0fpd009cbodd8d9yvj31",
"routeId": "cmisc0fpd0098boddoahyogvi",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0fpd009aboddkr8qw041",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0fpe009dbodd8gzpb2a7",
"routeId": "cmisc0fpd0098boddoahyogvi",
"moleculeId": "oo3uf9lydvpeh77ycctn8iiv",
"parentId": "cmisc0fpd009aboddkr8qw041",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oo3uf9lydvpeh77ycctn8iiv",
"inchikey": "WMYQAKANKREQLM-UHFFFAOYSA-N",
"smiles": "Clc1cccc2cc[nH]c12"
},
"children": []
}
]
},
{
"id": "cmisc0fpd009bboddayjgcj67",
"routeId": "cmisc0fpd0098boddoahyogvi",
"moleculeId": "zmtswgz2vjnrao8924ch6oo8",
"parentId": "cmisc0fpd0099bodd33io0wup",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zmtswgz2vjnrao8924ch6oo8",
"inchikey": "UOFKEBQFRTULGS-UHFFFAOYSA-N",
"smiles": "CCOc1cccc2cc[nH]c12"
},
"children": []
}
]
}
}