Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCC1CCN(C(C)C)CC1)C(=O)O
InChiKey
VTPDANIXSRUXCI-UHFFFAOYSA-N
Route Content Hash
059e8929888059710a9015d48fb75a301494e01a0a86c333f6b9bee41e79f3ab
Route Signature
60faebe3890633cd1d6a5c2c9d78a507d2ddbaf030fea22a8bc63176e05fc803
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a9l01di7qdd7rjuh0go",
"signature": "60faebe3890633cd1d6a5c2c9d78a507d2ddbaf030fea22a8bc63176e05fc803",
"contentHash": "059e8929888059710a9015d48fb75a301494e01a0a86c333f6b9bee41e79f3ab",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9l01dh7qddmln3ulat",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04891",
"moleculeId": "h20ts84zkmh3mdoixzy5bgkm",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h20ts84zkmh3mdoixzy5bgkm",
"inchikey": "VTPDANIXSRUXCI-UHFFFAOYSA-N",
"smiles": "CCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCC1CCN(C(C)C)CC1)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9m01dj7qddl3u4edwi",
"routeId": "cmisc0a9l01di7qdd7rjuh0go",
"moleculeId": "h20ts84zkmh3mdoixzy5bgkm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110184177A1;1262;1086253\",\"rsmi\":\"CC[O:32][C:30]([C:3]([CH2:2][CH3:1])([CH3:4])[NH:5][C:6](=[O:7])[c:8]1[c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14][N:15]([CH:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][c:26]2[c:27]([Cl:28])[cH:29]1)=[O:31]>C1CCOC1.CO.[Na+].O>[CH3:1][CH2:2][C:3]([CH3:4])([NH:5][C:6](=[O:7])[c:8]1[c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14][N:15]([CH:16]([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][c:26]2[c:27]([Cl:28])[cH:29]1)[C:30](=[O:31])[OH:32]\"}",
"molecule": {
"id": "h20ts84zkmh3mdoixzy5bgkm",
"inchikey": "VTPDANIXSRUXCI-UHFFFAOYSA-N",
"smiles": "CCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1OCC1CCN(C(C)C)CC1)C(=O)O"
},
"children": [
{
"id": "cmisc0a9m01dk7qdd04e5otgt",
"routeId": "cmisc0a9l01di7qdd7rjuh0go",
"moleculeId": "i9svxl11qvi157grtnz5exzx",
"parentId": "cmisc0a9m01dj7qddl3u4edwi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110184177A1;1260;1086252\",\"rsmi\":\"O=[C:21]([CH3:22])[CH3:23].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([CH2:8][CH3:9])[NH:10][C:11](=[O:12])[c:13]1[c:14]([O:15][CH2:16][CH:17]2[CH2:18][CH2:19][NH:20][CH2:24][CH2:25]2)[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]2[c:32]([Cl:33])[cH:34]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([CH2:8][CH3:9])[NH:10][C:11](=[O:12])[c:13]1[c:14]([O:15][CH2:16][CH:17]2[CH2:18][CH2:19][N:20]([CH:21]([CH3:22])[CH3:23])[CH2:24][CH2:25]2)[c:26]2[cH:27][cH:28][cH:29][cH:30][c:31]2[c:32]([Cl:33])[cH:34]1\"}",
"molecule": {
"id": "i9svxl11qvi157grtnz5exzx",
"inchikey": "GDQRAMKNVPOJFD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(CC)NC(=O)c1cc(Cl)c2ccccc2c1OCC1CCN(C(C)C)CC1"
},
"children": [
{
"id": "cmisc0a9m01dl7qddipxa5j5b",
"routeId": "cmisc0a9l01di7qdd7rjuh0go",
"moleculeId": "kcc1yvf3zhpu3pgbuvqyb1i0",
"parentId": "cmisc0a9m01dk7qdd04e5otgt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kcc1yvf3zhpu3pgbuvqyb1i0",
"inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
"smiles": "CC(C)=O"
},
"children": []
},
{
"id": "cmisc0a9m01dm7qdd6tk3ityb",
"routeId": "cmisc0a9l01di7qdd7rjuh0go",
"moleculeId": "auz25j97i36sdyfvp1c25pw2",
"parentId": "cmisc0a9m01dk7qdd04e5otgt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110184177A1;1243;1086246\",\"rsmi\":\"CC(C)(C)OC(=O)[N:20]1[CH2:19][CH2:18][CH:17]([CH2:16][O:15][c:14]2[c:13]([C:11]([NH:10][C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])([CH3:7])[CH2:8][CH3:9])=[O:12])[cH:31][c:29]([Cl:30])[c:28]3[c:23]2[cH:24][cH:25][cH:26][cH:27]3)[CH2:22][CH2:21]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([CH2:8][CH3:9])[NH:10][C:11](=[O:12])[c:13]1[c:14]([O:15][CH2:16][CH:17]2[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]2)[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]2[c:29]([Cl:30])[cH:31]1\"}",
"molecule": {
"id": "auz25j97i36sdyfvp1c25pw2",
"inchikey": "OGXSIQOHRJVXAX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(CC)NC(=O)c1cc(Cl)c2ccccc2c1OCC1CCNCC1"
},
"children": [
{
"id": "cmisc0a9m01dn7qdda2dpmden",
"routeId": "cmisc0a9l01di7qdd7rjuh0go",
"moleculeId": "cd07opgsb8w2jm0zd6ixfxpe",
"parentId": "cmisc0a9m01dm7qdd6tk3ityb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110184177A1;1241;1086245\",\"rsmi\":\"O[c:14]1[c:13]([C:11]([NH:10][C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])([CH3:7])[CH2:8][CH3:9])=[O:12])[cH:38][c:36]([Cl:37])[c:35]2[c:30]1[cH:31][cH:32][cH:33][cH:34]2.[OH:15][CH2:16][CH:17]1[CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([CH3:7])([CH2:8][CH3:9])[NH:10][C:11](=[O:12])[c:13]1[c:14]([O:15][CH2:16][CH:17]2[CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]2)[c:30]2[cH:31][cH:32][cH:33][cH:34][c:35]2[c:36]([Cl:37])[cH:38]1\"}",
"molecule": {
"id": "cd07opgsb8w2jm0zd6ixfxpe",
"inchikey": "KRDNVRUTDXUNTF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(CC)NC(=O)c1cc(Cl)c2ccccc2c1OCC1CCN(C(=O)OC(C)(C)C)CC1"
},
"children": [
{
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"routeId": "cmisc0a9l01di7qdd7rjuh0go",
"moleculeId": "oy2pqpkqiq9cb36a0og96pz0",
"parentId": "cmisc0a9m01dn7qdda2dpmden",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oy2pqpkqiq9cb36a0og96pz0",
"inchikey": "CTEDVGRUGMPBHE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CO)CC1"
},
"children": []
},
{
"id": "cmisc0a9n01dp7qdd1h4y4dyq",
"routeId": "cmisc0a9l01di7qdd7rjuh0go",
"moleculeId": "i79nv53aoztjoc6uakxt1mq1",
"parentId": "cmisc0a9m01dn7qdda2dpmden",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XADRIFZQYOTTQV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(CC)NC(=O)c1cc(Cl)c2ccccc2c1O"
},
"children": []
}
]
}
]
}
]
}
]
}
}