Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ccc(Oc2ccccn2)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChiKey
XJTOTXMKXCUEGV-UHFFFAOYSA-N
Route Content Hash
7c1c74ed42b39928f37169679e651fa1cd98101aa205b6c27746432c55710798
Route Signature
8ae76e47471567738d35b8dbec84b0f3d4cd8102619666cc3e805d3143d82ddb
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc082n020o5iddnht2ce4y",
"signature": "8ae76e47471567738d35b8dbec84b0f3d4cd8102619666cc3e805d3143d82ddb",
"contentHash": "7c1c74ed42b39928f37169679e651fa1cd98101aa205b6c27746432c55710798",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc082n020n5iddkz9clx63",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05007",
"moleculeId": "n42798hciipdhrhr2hkppf12",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "n42798hciipdhrhr2hkppf12",
"inchikey": "XJTOTXMKXCUEGV-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Oc2ccccn2)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc082o020p5idd57hekx9d",
"routeId": "cmisc082n020o5iddnht2ce4y",
"moleculeId": "n42798hciipdhrhr2hkppf12",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243305A1;1209;1569991\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[n:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15]1.[NH:16]1[CH2:17][CH:18]([N:19]2[CH2:20][CH2:21][N:22]([C:23](=[O:24])[c:25]3[n:26][cH:27][cH:28][s:29]3)[CH2:30][CH2:31]2)[CH2:32]1>CCN(CC)CC.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[n:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15]1)[N:16]1[CH2:17][CH:18]([N:19]2[CH2:20][CH2:21][N:22]([C:23](=[O:24])[c:25]3[n:26][cH:27][cH:28][s:29]3)[CH2:30][CH2:31]2)[CH2:32]1\"}",
"molecule": {
"id": "n42798hciipdhrhr2hkppf12",
"inchikey": "XJTOTXMKXCUEGV-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(Oc2ccccn2)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1"
},
"children": [
{
"id": "cmisc082o020q5iddgto69i0h",
"routeId": "cmisc082n020o5iddnht2ce4y",
"moleculeId": "laobv117eqbyenhi6emzoacl",
"parentId": "cmisc082o020p5idd57hekx9d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243305A1;1208;1569990\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[n:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1>C1CCOC1.CO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[n:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "laobv117eqbyenhi6emzoacl",
"inchikey": "GKSKQZLHPWBLJL-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Oc2ccccn2)cc1"
},
"children": [
{
"id": "cmisc082p020s5idd7sdcakrg",
"routeId": "cmisc082n020o5iddnht2ce4y",
"moleculeId": "ssucpdlfmpbc03c9yztf2u8y",
"parentId": "cmisc082o020q5iddgto69i0h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ssucpdlfmpbc03c9yztf2u8y",
"inchikey": "MTZVYWMZXMQCKF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Oc2ccccn2)cc1"
},
"children": []
}
]
},
{
"id": "cmisc082o020r5iddou3di9pf",
"routeId": "cmisc082n020o5iddnht2ce4y",
"moleculeId": "s6g04txsgfqwgchomup1cxjc",
"parentId": "cmisc082o020p5idd57hekx9d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243305A1;0964;1569942\",\"rsmi\":\"CC(C)(C)OC(=O)[N:14]1[CH2:13][CH:12]([N:11]2[CH2:10][CH2:9][N:8]([C:2](=[O:1])[c:3]3[n:4][cH:5][cH:6][s:7]3)[CH2:17][CH2:16]2)[CH2:15]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([c:3]1[n:4][cH:5][cH:6][s:7]1)[N:8]1[CH2:9][CH2:10][N:11]([CH:12]2[CH2:13][NH:14][CH2:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "s6g04txsgfqwgchomup1cxjc",
"inchikey": "BMJMMLYFIUGLBN-UHFFFAOYSA-N",
"smiles": "O=C(c1nccs1)N1CCN(C2CNC2)CC1"
},
"children": [
{
"id": "cmisc082p020t5idd44ej2qxd",
"routeId": "cmisc082n020o5iddnht2ce4y",
"moleculeId": "ne5g7u1ptk99qj4oqurjc8qx",
"parentId": "cmisc082o020r5iddou3di9pf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243305A1;0963;1569941\",\"rsmi\":\"O=[C:10]1[CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:24]1.[NH:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[c:17]2[n:18][cH:19][cH:20][s:21]2)[CH2:22][CH2:23]1>BBBBBBBBBB.CO>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH:10]([N:11]2[CH2:12][CH2:13][N:14]([C:15](=[O:16])[c:17]3[n:18][cH:19][cH:20][s:21]3)[CH2:22][CH2:23]2)[CH2:24]1\"}",
"molecule": {
"id": "ne5g7u1ptk99qj4oqurjc8qx",
"inchikey": "SXBYKZDZCUIEAJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1"
},
"children": [
{
"id": "cmisc082q020u5iddlpssbh7i",
"routeId": "cmisc082n020o5iddnht2ce4y",
"moleculeId": "vgkcwijn68vazm7u7t0qrdor",
"parentId": "cmisc082p020t5idd44ej2qxd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vgkcwijn68vazm7u7t0qrdor",
"inchikey": "VMKIXWAFFVLJCK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC(=O)C1"
},
"children": []
},
{
"id": "cmisc082q020v5idd88k9lml2",
"routeId": "cmisc082n020o5iddnht2ce4y",
"moleculeId": "dbd2c4iwkb1ctrs67sss7wa0",
"parentId": "cmisc082p020t5idd44ej2qxd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140243305A1;0962;1569940\",\"rsmi\":\"O=C(C(F)(F)F)[N:11]1[CH2:10][CH2:9][N:8]([C:2](=[O:1])[c:3]2[n:4][cH:5][cH:6][s:7]2)[CH2:13][CH2:12]1>CO.O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([c:3]1[n:4][cH:5][cH:6][s:7]1)[N:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1\"}",
"molecule": {
"id": "dbd2c4iwkb1ctrs67sss7wa0",
"inchikey": "JZBNWJPFEZAUHS-UHFFFAOYSA-N",
"smiles": "O=C(c1nccs1)N1CCNCC1"
},
"children": [
{
"id": "cmisc082q020w5iddkmsaor2h",
"routeId": "cmisc082n020o5iddnht2ce4y",
"moleculeId": "tr89nv8jlb6py1ladunjadu9",
"parentId": "cmisc082q020v5idd88k9lml2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tr89nv8jlb6py1ladunjadu9",
"inchikey": "GFYPFBFJLAILTJ-UHFFFAOYSA-N",
"smiles": "O=C(c1nccs1)N1CCN(C(=O)C(F)(F)F)CC1"
},
"children": []
}
]
}
]
}
]
}
]
}
}