Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(Cc2nc3c(ncn3CC(C)O)c(=O)[nH]2)ccc1OC(F)F
InChiKey
PZWINOULUOGVFX-UHFFFAOYSA-N
Route Signature
73ce08ec71af9d890e99c0f11b213710090fe9405d88a1c6b96c7daa4a717ec3
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_06d3c0744469bdfd62a867fd",
"signature": "73ce08ec71af9d890e99c0f11b213710090fe9405d88a1c6b96c7daa4a717ec3",
"contentHash": "89f26230d3670e9626399b343351e8004974f18a4339b49706cee270c1da34ce",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_41bc37e93159f3a348eae9ec",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-02682",
"moleculeId": "sa_6be263da6382a278010e8255",
"smiles": "COc1cc(Cc2nc3c(ncn3CC(C)O)c(=O)[nH]2)ccc1OC(F)F",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_6be263da6382a278010e8255",
"inchikey": "PZWINOULUOGVFX-UHFFFAOYSA-N",
"smiles": "COc1cc(Cc2nc3c(ncn3CC(C)O)c(=O)[nH]2)ccc1OC(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "10827",
"routeId": "sa_06d3c0744469bdfd62a867fd",
"moleculeId": "sa_6be263da6382a278010e8255",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6be263da6382a278010e8255",
"inchikey": "PZWINOULUOGVFX-UHFFFAOYSA-N",
"smiles": "COc1cc(Cc2nc3c(ncn3CC(C)O)c(=O)[nH]2)ccc1OC(F)F"
},
"smiles": "COc1cc(Cc2nc3c(ncn3CC(C)O)c(=O)[nH]2)ccc1OC(F)F",
"reactionStepId": "sa_91d94050e0127d85f28ee88c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060106037A1;0141;349509\",\"rsmi\":\"CCO[C:13](=O)[CH2:12][c:11]1[cH:10][cH:9][c:4]([O:5][CH:6]([F:7])[F:8])[c:3]([O:2][CH3:1])[cH:27]1.[NH2:14][c:15]1[c:16]([C:24](=[O:25])[NH2:26])[n:17][cH:18][n:19]1[CH2:20][CH:21]([CH3:22])[OH:23]>CCO.[Na]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH:6]([F:7])[F:8])[cH:9][cH:10][c:11]([CH2:12][c:13]2[n:14][c:15]3[c:16]([n:17][cH:18][n:19]3[CH2:20][CH:21]([CH3:22])[OH:23])[c:24](=[O:25])[nH:26]2)[cH:27]1\"},\"mapped_reaction_smiles\":\"CCO[C:13](=O)[CH2:12][c:11]1[cH:10][cH:9][c:4]([O:5][CH:6]([F:7])[F:8])[c:3]([O:2][CH3:1])[cH:27]1.[NH2:14][c:15]1[c:16]([C:24](=[O:25])[NH2:26])[n:17][cH:18][n:19]1[CH2:20][CH:21]([CH3:22])[OH:23]>CCO.[Na]>[CH3:1][O:2][c:3]1[c:4]([O:5][CH:6]([F:7])[F:8])[cH:9][cH:10][c:11]([CH2:12][c:13]2[n:14][c:15]3[c:16]([n:17][cH:18][n:19]3[CH2:20][CH:21]([CH3:22])[OH:23])[c:24](=[O:25])[nH:26]2)[cH:27]1\"}",
"reactionStep": {
"id": "sa_91d94050e0127d85f28ee88c",
"reactionHash": "35bab987173d69a26715e816ad275800d86326d6b813df6cce1d1f12f332e9e5"
},
"children": [
{
"id": "10828",
"routeId": "sa_06d3c0744469bdfd62a867fd",
"moleculeId": "sa_5c47c33b68d2f736305d8831",
"parentId": "10827",
"isLeaf": false,
"molecule": {
"id": "sa_5c47c33b68d2f736305d8831",
"inchikey": "SXYIAPBIYRVRHB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC(F)F)c(OC)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC(F)F)c(OC)c1",
"reactionStepId": "sa_ffb236f069b6dff62773ad25",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060106037A1;0212;349523\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[c:12]([O:13][CH:14]([F:15])[F:16])[cH:17][cH:18]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[c:12]([O:13][CH:14]([F:15])[F:16])[cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[c:12]([O:13][CH:14]([F:15])[F:16])[cH:17][cH:18]1.[CH3:1][CH2:2][OH:3]>O=S(=O)(O)O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH3:11])[c:12]([O:13][CH:14]([F:15])[F:16])[cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_ffb236f069b6dff62773ad25",
"reactionHash": "eb02d883b4c6417b5ee2eb5ac87e2171a74054381e97141ee5cdbbd501bfe310"
},
"children": [
{
"id": "10829",
"routeId": "sa_06d3c0744469bdfd62a867fd",
"moleculeId": "sa_d31fe6de1e45e8828d4941c3",
"parentId": "10828",
"isLeaf": true,
"molecule": {
"id": "sa_d31fe6de1e45e8828d4941c3",
"inchikey": "KHQDWJNBAXSQED-UHFFFAOYSA-N",
"smiles": "COc1cc(CC(=O)O)ccc1OC(F)F"
},
"smiles": "COc1cc(CC(=O)O)ccc1OC(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "10830",
"routeId": "sa_06d3c0744469bdfd62a867fd",
"moleculeId": "sa_afaca116b303dc7d01346819",
"parentId": "10828",
"isLeaf": true,
"molecule": {
"id": "sa_afaca116b303dc7d01346819",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"smiles": "CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "10831",
"routeId": "sa_06d3c0744469bdfd62a867fd",
"moleculeId": "sa_c952138c250839307ebf77e4",
"parentId": "10827",
"isLeaf": false,
"molecule": {
"id": "sa_c952138c250839307ebf77e4",
"inchikey": "WCLMNZNTZRJKEU-UHFFFAOYSA-N",
"smiles": "CC(O)Cn1cnc(C(N)=O)c1N"
},
"smiles": "CC(O)Cn1cnc(C(N)=O)c1N",
"reactionStepId": "sa_7b6b9c9fd8ce0f7a4d6374e7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060106037A1;0197;349519\",\"rsmi\":\"CCO[CH:6](OCC)OCC.[CH3:1][CH:2]([OH:3])[CH2:4][NH2:5].[NH2:7][CH:8]([C:9]([NH2:10])=[O:11])[C:12]#[N:13]>CC#N>[CH3:1][CH:2]([OH:3])[CH2:4][n:5]1[cH:6][n:7][c:8]([C:9]([NH2:10])=[O:11])[c:12]1[NH2:13]\"},\"mapped_reaction_smiles\":\"CCO[CH:6](OCC)OCC.[CH3:1][CH:2]([OH:3])[CH2:4][NH2:5].[NH2:7][CH:8]([C:9]([NH2:10])=[O:11])[C:12]#[N:13]>CC#N>[CH3:1][CH:2]([OH:3])[CH2:4][n:5]1[cH:6][n:7][c:8]([C:9]([NH2:10])=[O:11])[c:12]1[NH2:13]\"}",
"reactionStep": {
"id": "sa_7b6b9c9fd8ce0f7a4d6374e7",
"reactionHash": "f0014d7271445002609d25bd1ba25b09844e335b08a38c05c01d88524b4d983c"
},
"children": [
{
"id": "10832",
"routeId": "sa_06d3c0744469bdfd62a867fd",
"moleculeId": "sa_dc98236d967ab0cdbd0fcd04",
"parentId": "10831",
"isLeaf": true,
"molecule": {
"id": "sa_dc98236d967ab0cdbd0fcd04",
"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"smiles": "CCOC(OCC)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "10833",
"routeId": "sa_06d3c0744469bdfd62a867fd",
"moleculeId": "sa_ec6276fc75a7040ac50b0369",
"parentId": "10831",
"isLeaf": true,
"molecule": {
"id": "sa_ec6276fc75a7040ac50b0369",
"inchikey": "HXKKHQJGJAFBHI-UHFFFAOYSA-N",
"smiles": "CC(O)CN"
},
"smiles": "CC(O)CN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "10834",
"routeId": "sa_06d3c0744469bdfd62a867fd",
"moleculeId": "sa_c271a6c2f77fcbe376ca3885",
"parentId": "10831",
"isLeaf": true,
"molecule": {
"id": "sa_c271a6c2f77fcbe376ca3885",
"inchikey": "JRWAUKYINYWSTA-UHFFFAOYSA-N",
"smiles": "N#CC(N)C(=N)O"
},
"smiles": "N#CC(N)C(N)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}