Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccnc(-c2nc(C)cs2)c1
InChiKey
XJIWMKOGXNSCLB-UHFFFAOYSA-N
Route Content Hash
000ea4dbc89fc1ef9da25d7e7157fe26536945b55a00add8342410f13594add0
Route Signature
f052d4a3b35e3417dd72333268dc85a4a874656fd150050661a36d1be5f1aec6
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": "cmisc084e02795iddkck8gc29",
"signature": "f052d4a3b35e3417dd72333268dc85a4a874656fd150050661a36d1be5f1aec6",
"contentHash": "000ea4dbc89fc1ef9da25d7e7157fe26536945b55a00add8342410f13594add0",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc084d02785iddnrchw578",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-05889",
"moleculeId": "vp8a0vvy5wtuc1ys4ibwthlz",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "vp8a0vvy5wtuc1ys4ibwthlz",
"inchikey": "XJIWMKOGXNSCLB-UHFFFAOYSA-N",
"smiles": "COc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccnc(-c2nc(C)cs2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc084f027a5iddwoq9n3kq",
"routeId": "cmisc084e02795iddkck8gc29",
"moleculeId": "vp8a0vvy5wtuc1ys4ibwthlz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;1207;1420166\",\"rsmi\":\"CCO[C:14]([CH:12]([CH2:11][CH:10]([c:9]1[c:3]([O:2][CH3:1])[cH:4][cH:5][cH:6][c:7]1[F:8])[NH2:16])[CH3:13])=[O:15].O=[CH:17][c:18]1[cH:19][c:20](-[c:21]2[n:22][c:23]([CH3:24])[cH:25][s:26]2)[n:27][cH:28][cH:29]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([F:8])[c:9]1[CH:10]1[CH2:11][CH:12]([CH3:13])[C:14](=[O:15])[N:16]1[CH2:17][c:18]1[cH:19][c:20](-[c:21]2[n:22][c:23]([CH3:24])[cH:25][s:26]2)[n:27][cH:28][cH:29]1\"}",
"molecule": {
"id": "vp8a0vvy5wtuc1ys4ibwthlz",
"inchikey": "XJIWMKOGXNSCLB-UHFFFAOYSA-N",
"smiles": "COc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccnc(-c2nc(C)cs2)c1"
},
"children": [
{
"id": "cmisc084f027b5iddoaqn0z9e",
"routeId": "cmisc084e02795iddkck8gc29",
"moleculeId": "bbeawp3kwkhdzkcj1211g9nc",
"parentId": "cmisc084f027a5iddwoq9n3kq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;0732;1419825\",\"rsmi\":\"CC(C)(C)S(=O)[NH:10][CH:9]([CH2:8][CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7])[c:11]1[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]1[O:18][CH3:19]>C1COCCO1.CCO.Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[CH2:8][CH:9]([NH2:10])[c:11]1[c:12]([F:13])[cH:14][cH:15][cH:16][c:17]1[O:18][CH3:19]\"}",
"molecule": {
"id": "bbeawp3kwkhdzkcj1211g9nc",
"inchikey": "KCUGWGLSLAWZAN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)CC(N)c1c(F)cccc1OC"
},
"children": [
{
"id": "cmisc084f027d5iddrkenqjw6",
"routeId": "cmisc084e02795iddkck8gc29",
"moleculeId": "lrl4ewdsbdxr521ef7mewt3w",
"parentId": "cmisc084f027b5iddoaqn0z9e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lrl4ewdsbdxr521ef7mewt3w",
"inchikey": "LKRRWYZRWNSFBL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)CC(NS(=O)C(C)(C)C)c1c(F)cccc1OC"
},
"children": []
}
]
},
{
"id": "cmisc084f027c5idd7mzsjp0q",
"routeId": "cmisc084e02795iddkck8gc29",
"moleculeId": "zpb2z43e5dxfowtje3rmabk1",
"parentId": "cmisc084f027a5iddwoq9n3kq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;0653;1419759\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][s:4][c:5](-[c:6]2[n:7][cH:8][cH:9][c:10]([CH2:11][OH:12])[cH:13]2)[n:14]1>ClCCCl.O=[Mn]=O>[CH3:1][c:2]1[cH:3][s:4][c:5](-[c:6]2[n:7][cH:8][cH:9][c:10]([CH:11]=[O:12])[cH:13]2)[n:14]1\"}",
"molecule": {
"id": "zpb2z43e5dxfowtje3rmabk1",
"inchikey": "CEJIFBMUDTWWFE-UHFFFAOYSA-N",
"smiles": "Cc1csc(-c2cc(C=O)ccn2)n1"
},
"children": [
{
"id": "cmisc084f027e5iddum4sp30d",
"routeId": "cmisc084e02795iddkck8gc29",
"moleculeId": "prfg3eyrzhiephkhjhswui7d",
"parentId": "cmisc084f027c5idd7mzsjp0q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;0652;1419758\",\"rsmi\":\"CO[C:11]([c:10]1[cH:9][cH:8][n:7][c:6](-[c:5]2[s:4][cH:3][c:2]([CH3:1])[n:14]2)[cH:13]1)=[O:12]>CO.B.[Na+]>[CH3:1][c:2]1[cH:3][s:4][c:5](-[c:6]2[n:7][cH:8][cH:9][c:10]([CH2:11][OH:12])[cH:13]2)[n:14]1\"}",
"molecule": {
"id": "prfg3eyrzhiephkhjhswui7d",
"inchikey": "OSTZMWOWKMQHPI-UHFFFAOYSA-N",
"smiles": "Cc1csc(-c2cc(CO)ccn2)n1"
},
"children": [
{
"id": "cmisc084f027f5iddujmy2eqs",
"routeId": "cmisc084e02795iddkck8gc29",
"moleculeId": "xde12bg673s7s1nl9a74d4qn",
"parentId": "cmisc084f027e5iddum4sp30d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130237525A1;0651;1419757\",\"rsmi\":\"Br[c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:16][cH:15][n:14]1.CCCC[Sn](CCCC)(CCCC)[c:8]1[n:9][c:10]([CH3:11])[cH:12][s:13]1>CN(C)C=O.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7](-[c:8]2[n:9][c:10]([CH3:11])[cH:12][s:13]2)[n:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "xde12bg673s7s1nl9a74d4qn",
"inchikey": "KRONQPLREOSAER-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccnc(-c2nc(C)cs2)c1"
},
"children": [
{
"id": "cmisc084g027g5iddc1yl5fek",
"routeId": "cmisc084e02795iddkck8gc29",
"moleculeId": "hikopc9hv832gco7r4rajeu2",
"parentId": "cmisc084f027f5iddujmy2eqs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hikopc9hv832gco7r4rajeu2",
"inchikey": "PZPGNMUMILSRSX-UHFFFAOYSA-N",
"smiles": "CCC[CH2][Sn]([CH2]CCC)([CH2]CCC)[c]1nc(C)cs1"
},
"children": []
},
{
"id": "cmisc084g027h5iddzwjhhxjf",
"routeId": "cmisc084e02795iddkck8gc29",
"moleculeId": "r723n8m4w8zcoz623e8kfqtz",
"parentId": "cmisc084f027f5iddujmy2eqs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r723n8m4w8zcoz623e8kfqtz",
"inchikey": "MULLTHQTADMZDM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccnc(Br)c1"
},
"children": []
}
]
}
]
}
]
}
]
}
}