Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O
InChiKey
WYQACTRTFCGEGD-UHFFFAOYSA-N
Route Content Hash
0dd3e6d83da3e8f17e51ded8d6bc9e3233dadd0213f274351217fab80f936452
Route Signature
4e8e9ea9ad0fdb056aa205533e7bf243fd70bc979fb29bc57c2d6368b3a1059d
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07se00xi5idd21elxui4",
"signature": "4e8e9ea9ad0fdb056aa205533e7bf243fd70bc979fb29bc57c2d6368b3a1059d",
"contentHash": "0dd3e6d83da3e8f17e51ded8d6bc9e3233dadd0213f274351217fab80f936452",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07se00xh5iddxyf3d35o",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03935",
"moleculeId": "vh5y2t9l7cynhnd2zjrzi01j",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "vh5y2t9l7cynhnd2zjrzi01j",
"inchikey": "WYQACTRTFCGEGD-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07se00xj5idd3yx7n4sf",
"routeId": "cmisc07se00xi5idd21elxui4",
"moleculeId": "vh5y2t9l7cynhnd2zjrzi01j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046134A1;1048;1020045\",\"rsmi\":\"O[C:5]([CH2:4][NH:3][C:2](=[O:1])[c:25]1[c:26]([OH:27])[cH:28][cH:29][cH:30][cH:31]1)=[O:6].[NH:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][CH2:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1)[c:25]1[c:26]([OH:27])[cH:28][cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "vh5y2t9l7cynhnd2zjrzi01j",
"inchikey": "WYQACTRTFCGEGD-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1O"
},
"children": [
{
"id": "cmisc07sf00xk5iddfqxpoa65",
"routeId": "cmisc07se00xi5idd21elxui4",
"moleculeId": "d7crgb9lpvopjitl8rekozpg",
"parentId": "cmisc07se00xj5idd3yx7n4sf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046134A1;1046;1020044\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][NH:5][C:6](=[O:7])[c:8]1[c:9]([OH:10])[cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.CO.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][NH:5][C:6](=[O:7])[c:8]1[c:9]([OH:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "d7crgb9lpvopjitl8rekozpg",
"inchikey": "ONJSZLXSECQROL-UHFFFAOYSA-N",
"smiles": "O=C(O)CNC(=O)c1ccccc1O"
},
"children": [
{
"id": "cmisc07sf00xm5idd1fh649g4",
"routeId": "cmisc07se00xi5idd21elxui4",
"moleculeId": "hqei8xcdy5lkb1665p9uxmt8",
"parentId": "cmisc07sf00xk5iddfqxpoa65",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hqei8xcdy5lkb1665p9uxmt8",
"inchikey": "LNWOPEDZGMLKPA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CNC(=O)c1ccccc1O"
},
"children": []
}
]
},
{
"id": "cmisc07sf00xl5idd06sk1gd2",
"routeId": "cmisc07se00xi5idd21elxui4",
"moleculeId": "d6vjsnvcsk459vc7lpwa2xkw",
"parentId": "cmisc07se00xj5idd3yx7n4sf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046134A1;0592;1019858\",\"rsmi\":\"c1ccc(C[N:16]2[CH2:15][CH2:14][N:13]([C:2](=[O:1])[c:3]3[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]3)[CH2:18][CH2:17]2)cc1>CO.O=CO.N.[Pd]>[O:1]=[C:2]([c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]1\"}",
"molecule": {
"id": "d6vjsnvcsk459vc7lpwa2xkw",
"inchikey": "VDWDAGOWIJYIGH-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1C(F)(F)F)N1CCNCC1"
},
"children": [
{
"id": "cmisc07sf00xn5iddx8hex8v1",
"routeId": "cmisc07se00xi5idd21elxui4",
"moleculeId": "dvxfuv81dhahtfc05qunume9",
"parentId": "cmisc07sf00xl5idd06sk1gd2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046134A1;0590;1019857\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1>CCCCCC.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O.On1nnc2ccccc21>[O:1]=[C:2]([c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "dvxfuv81dhahtfc05qunume9",
"inchikey": "UOJHYVAKORDOHD-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisc07sf00xo5idd1vyxtkvx",
"routeId": "cmisc07se00xi5idd21elxui4",
"moleculeId": "v6k31siikqkdnp7z4hf5yhgi",
"parentId": "cmisc07sf00xn5iddx8hex8v1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v6k31siikqkdnp7z4hf5yhgi",
"inchikey": "FBRJYBGLCHWYOE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1C(F)(F)F"
},
"children": []
},
{
"id": "cmisc07sf00xp5iddhp3sj6zr",
"routeId": "cmisc07se00xi5idd21elxui4",
"moleculeId": "ummbgm4j3ttthfml4qmox18i",
"parentId": "cmisc07sf00xn5iddx8hex8v1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ummbgm4j3ttthfml4qmox18i",
"inchikey": "IQXXEPZFOOTTBA-UHFFFAOYSA-N",
"smiles": "c1ccc(CN2CCNCC2)cc1"
},
"children": []
}
]
}
]
}
]
}
}