Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)c1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccccc3)CC2)C1=O
InChiKey
UMVKZUJJPUAXKX-UHFFFAOYSA-N
Route Content Hash
60c10564d00972709f9f6d2cf26ae3ceca7e9799b87514ca1e38d7627efc0658
Route Signature
24433914c2123c2962ca07835e98e9610ed80631ca9cc68b3658edf16209cf5a
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07n100er5idda2hrm4rp",
"signature": "24433914c2123c2962ca07835e98e9610ed80631ca9cc68b3658edf16209cf5a",
"contentHash": "60c10564d00972709f9f6d2cf26ae3ceca7e9799b87514ca1e38d7627efc0658",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07n100eq5idd1wkp73wt",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05005",
"moleculeId": "hk3qib8iw2jk55byv1jzco08",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hk3qib8iw2jk55byv1jzco08",
"inchikey": "UMVKZUJJPUAXKX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccccc3)CC2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07n100es5iddnbb04ac5",
"routeId": "cmisc07n100er5idda2hrm4rp",
"moleculeId": "hk3qib8iw2jk55byv1jzco08",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010228A1;0536;1164799\",\"rsmi\":\"I[CH2:24][CH2:25][CH2:26][C:27](=[O:28])[c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([CH2:10][N:11]2[CH2:12][N:13]([c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[C:20]3([CH2:21][CH2:22][NH:23][CH2:35][CH2:36]3)[C:37]2=[O:38])[cH:39][cH:40][cH:41][cH:42]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([CH2:10][N:11]2[CH2:12][N:13]([c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[C:20]3([CH2:21][CH2:22][N:23]([CH2:24][CH2:25][CH2:26][C:27](=[O:28])[c:29]4[cH:30][cH:31][cH:32][cH:33][cH:34]4)[CH2:35][CH2:36]3)[C:37]2=[O:38])[cH:39][cH:40][cH:41][cH:42]1\"}",
"molecule": {
"id": "hk3qib8iw2jk55byv1jzco08",
"inchikey": "UMVKZUJJPUAXKX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccccc3)CC2)C1=O"
},
"children": [
{
"id": "cmisc07n200et5idd1blho47q",
"routeId": "cmisc07n100er5idda2hrm4rp",
"moleculeId": "d8lhia6py00tukmfqn7ucloh",
"parentId": "cmisc07n100es5iddnbb04ac5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010228A1;0477;1164782\",\"rsmi\":\"O=C(OCc1ccccc1)[N:23]1[CH2:22][CH2:21][C:20]2([N:13]([c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[CH2:12][N:11]([CH2:10][c:9]3[c:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:31][cH:30][cH:29][cH:28]3)[C:26]2=[O:27])[CH2:25][CH2:24]1>CO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([CH2:10][N:11]2[CH2:12][N:13]([c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[C:20]3([CH2:21][CH2:22][NH:23][CH2:24][CH2:25]3)[C:26]2=[O:27])[cH:28][cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "d8lhia6py00tukmfqn7ucloh",
"inchikey": "FECCCPYXQKSZQC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1ccccc1CN1CN(c2ccccc2)C2(CCNCC2)C1=O"
},
"children": [
{
"id": "cmisc07n200ev5iddd6pduuqm",
"routeId": "cmisc07n100er5idda2hrm4rp",
"moleculeId": "h663etnuci31xe0s4fbys0t1",
"parentId": "cmisc07n200et5idd1blho47q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "h663etnuci31xe0s4fbys0t1",
"inchikey": "YMGVHRPCAFHBNY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1ccccc1CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3ccccc3)CC2)C1=O"
},
"children": []
}
]
},
{
"id": "cmisc07n200eu5iddkcf5hkgi",
"routeId": "cmisc07n100er5idda2hrm4rp",
"moleculeId": "lxpbbz7bstkipl7f3tm91pvj",
"parentId": "cmisc07n100es5iddnbb04ac5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010228A1;0538;1164800\",\"rsmi\":\"Cl[CH2:5][CH2:4][CH2:3][C:2](=[O:1])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1.[IH:6]>CC(C)=O.[Na+]>[O:1]=[C:2]([CH2:3][CH2:4][CH2:5][I:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1\"}",
"molecule": {
"id": "lxpbbz7bstkipl7f3tm91pvj",
"inchikey": "QCNSLBGKXIACGC-UHFFFAOYSA-N",
"smiles": "O=C(CCCI)c1ccccc1"
},
"children": [
{
"id": "cmisc07n200ew5iddger76bd1",
"routeId": "cmisc07n100er5idda2hrm4rp",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc07n200eu5iddkcf5hkgi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
},
{
"id": "cmisc07n200ex5iddyuofyilp",
"routeId": "cmisc07n100er5idda2hrm4rp",
"moleculeId": "y7st3ixv8xq9wkmtydm276qe",
"parentId": "cmisc07n200eu5iddkcf5hkgi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y7st3ixv8xq9wkmtydm276qe",
"inchikey": "GHEFQKHLHFXSBR-UHFFFAOYSA-N",
"smiles": "O=C(CCCCl)c1ccccc1"
},
"children": []
}
]
}
]
}
}