Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1nc(CCN2CCCC2)cc1Nc1cc(Nc2ccccc2C(=O)NC)c(Cl)cn1
InChiKey
YYPFFKWDMCZDEA-UHFFFAOYSA-N
Route Content Hash
148b0f91c01940a6078add7f1d6eb237b67278f931127cb330546ee489ece4e1
Route Signature
752d16f20c5c49acc8d01c647b434a843b35a0e672c6daeca7e3f56d14ea01f5
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": "cmisc07pl00nb5iddnpmuifio",
"signature": "752d16f20c5c49acc8d01c647b434a843b35a0e672c6daeca7e3f56d14ea01f5",
"contentHash": "148b0f91c01940a6078add7f1d6eb237b67278f931127cb330546ee489ece4e1",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07pl00na5iddnwcwyi7e",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06098",
"moleculeId": "j5fdoohjo35yy0ziut036ulm",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "j5fdoohjo35yy0ziut036ulm",
"inchikey": "YYPFFKWDMCZDEA-UHFFFAOYSA-N",
"smiles": "CCn1nc(CCN2CCCC2)cc1Nc1cc(Nc2ccccc2C(=O)NC)c(Cl)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07pl00nc5iddyt802xg8",
"routeId": "cmisc07pl00nb5iddnpmuifio",
"moleculeId": "j5fdoohjo35yy0ziut036ulm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140107131A1;0207;1514626\",\"rsmi\":\"Cl[c:16]1[n:17][cH:18][c:19]([Cl:20])[c:21]([NH:22][c:23]2[c:24]([C:25](=[O:26])[NH:27][CH3:28])[cH:29][cH:30][cH:31][cH:32]2)[cH:33]1.[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][c:14]1[NH2:15]>C1COCCO1.CC(=O)O.CC(=O)O.O=C(O)O.[Cs+].[Cs+].[Pd+2].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][c:14]1[NH:15][c:16]1[n:17][cH:18][c:19]([Cl:20])[c:21]([NH:22][c:23]2[c:24]([C:25](=[O:26])[NH:27][CH3:28])[cH:29][cH:30][cH:31][cH:32]2)[cH:33]1\"}",
"molecule": {
"id": "j5fdoohjo35yy0ziut036ulm",
"inchikey": "YYPFFKWDMCZDEA-UHFFFAOYSA-N",
"smiles": "CCn1nc(CCN2CCCC2)cc1Nc1cc(Nc2ccccc2C(=O)NC)c(Cl)cn1"
},
"children": [
{
"id": "cmisc07pm00nd5iddww3qa7ay",
"routeId": "cmisc07pl00nb5iddnpmuifio",
"moleculeId": "zoo7rj8b7wbxx2jfali3gq7s",
"parentId": "cmisc07pl00nc5iddyt802xg8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140107131A1;0205;1514625\",\"rsmi\":\"O=[C:7]([CH2:6][c:5]1[n:4][n:3]([CH2:2][CH3:1])[c:14]([NH2:15])[cH:13]1)[N:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][c:14]1[NH2:15]\"}",
"molecule": {
"id": "zoo7rj8b7wbxx2jfali3gq7s",
"inchikey": "BNFBZXVAVRBANV-UHFFFAOYSA-N",
"smiles": "CCn1nc(CCN2CCCC2)cc1N"
},
"children": [
{
"id": "cmisc07pm00nf5idd6aqt8u3a",
"routeId": "cmisc07pl00nb5iddnpmuifio",
"moleculeId": "rd7qqeqnt7pibin5eqjc0ns6",
"parentId": "cmisc07pm00nd5iddww3qa7ay",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140107131A1;0203;1514624\",\"rsmi\":\"O=C(C(F)(F)F)[NH:16][c:15]1[n:3]([CH2:2][CH3:1])[n:4][c:5]([CH2:6][C:7](=[O:8])[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14]1>CO.Cl>[CH3:1][CH2:2][n:3]1[n:4][c:5]([CH2:6][C:7](=[O:8])[N:9]2[CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:14][c:15]1[NH2:16]\"}",
"molecule": {
"id": "rd7qqeqnt7pibin5eqjc0ns6",
"inchikey": "OQMKWBZWIAXWJR-UHFFFAOYSA-N",
"smiles": "CCn1nc(CC(=O)N2CCCC2)cc1N"
},
"children": [
{
"id": "cmisc07pm00ni5idd2gzt0j2u",
"routeId": "cmisc07pl00nb5iddnpmuifio",
"moleculeId": "l9eowth158a0amj7gx5nu8ha",
"parentId": "cmisc07pm00nf5idd6aqt8u3a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l9eowth158a0amj7gx5nu8ha",
"inchikey": "SVCRLHIYRDANAB-UHFFFAOYSA-N",
"smiles": "CCn1nc(CC(=O)N2CCCC2)cc1NC(=O)C(F)(F)F"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07pm00ne5idddrs5ss1q",
"routeId": "cmisc07pl00nb5iddnpmuifio",
"moleculeId": "szro64yrzs8uvv8qeaslqdf8",
"parentId": "cmisc07pl00nc5iddyt802xg8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140107131A1;0146;1514607\",\"rsmi\":\"I[c:8]1[cH:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[Cl:15].[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:16][cH:17][cH:18][cH:19]1>C1COCCO1.CC(=O)O.CC(=O)O.O=P(O)(O)O.[K+].[K+].[K+].[Pd+2].c1ccc(P(c2ccccc2)c2ccccc2Oc2ccccc2P(c2ccccc2)c2ccccc2)cc1>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[c:6]([NH:7][c:8]2[cH:9][c:10]([Cl:11])[n:12][cH:13][c:14]2[Cl:15])[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "szro64yrzs8uvv8qeaslqdf8",
"inchikey": "BTYUDXQEYQNBKQ-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccccc1Nc1cc(Cl)ncc1Cl"
},
"children": [
{
"id": "cmisc07pm00ng5idd9bu3sxe3",
"routeId": "cmisc07pl00nb5iddnpmuifio",
"moleculeId": "ddsfkehm5c59sr0zxrlhg1sb",
"parentId": "cmisc07pm00ne5idddrs5ss1q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ddsfkehm5c59sr0zxrlhg1sb",
"inchikey": "KIMWOULVHFLJIU-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccccc1N"
},
"children": []
},
{
"id": "cmisc07pm00nh5iddormjrmbr",
"routeId": "cmisc07pl00nb5iddnpmuifio",
"moleculeId": "n71t823ue3x1t087q3smact8",
"parentId": "cmisc07pm00ne5idddrs5ss1q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n71t823ue3x1t087q3smact8",
"inchikey": "IWCZLVRNVBSAPH-UHFFFAOYSA-N",
"smiles": "Clc1cc(I)c(Cl)cn1"
},
"children": []
}
]
}
]
}
}