Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)n(-c2nc(Nc3ccc(C(F)(F)F)cc3)c3ncn(C)c3n2)n1
InChiKey
MDHRZOQHXZSEED-UHFFFAOYSA-N
Route Content Hash
167fc3fa1ada17db0297507d12632578a82a492c8ca47a64c2aeef1fd871bbcd
Route Signature
23e518a2d3315bd4399298ab8a351a4c740ce197a2fb062fd7f4ceea8d7a51f7
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": "cmisbzwvz00sszfdddsprq8pj",
"signature": "23e518a2d3315bd4399298ab8a351a4c740ce197a2fb062fd7f4ceea8d7a51f7",
"contentHash": "167fc3fa1ada17db0297507d12632578a82a492c8ca47a64c2aeef1fd871bbcd",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwvz00srzfdd0ipecbku",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01213",
"moleculeId": "adsz96ml3pqzcmcuigljyp7g",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "adsz96ml3pqzcmcuigljyp7g",
"inchikey": "MDHRZOQHXZSEED-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n(-c2nc(Nc3ccc(C(F)(F)F)cc3)c3ncn(C)c3n2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzww000stzfddpn4aez24",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "adsz96ml3pqzcmcuigljyp7g",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109704A1;0350;1361935\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3][C:4](=O)[CH3:5].[NH2:6][NH:7][c:8]1[n:9][c:10]([NH:11][c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[c:22]2[n:23][cH:24][n:25]([CH3:26])[c:27]2[n:28]1>>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][n:7]1-[c:8]1[n:9][c:10]([NH:11][c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[c:22]2[n:23][cH:24][n:25]([CH3:26])[c:27]2[n:28]1\"}",
"molecule": {
"id": "adsz96ml3pqzcmcuigljyp7g",
"inchikey": "MDHRZOQHXZSEED-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n(-c2nc(Nc3ccc(C(F)(F)F)cc3)c3ncn(C)c3n2)n1"
},
"children": [
{
"id": "cmisbzww000suzfdduwum66qp",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "kk8vwxnacjghhjdinm91xglu",
"parentId": "cmisbzww000stzfddpn4aez24",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kk8vwxnacjghhjdinm91xglu",
"inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(C)=O"
},
"children": []
},
{
"id": "cmisbzww000svzfddeo3gfsc7",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "hk9ol117ehxf4xkdhh5j6yk9",
"parentId": "cmisbzww000stzfddpn4aez24",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109704A1;0323;1361925\",\"rsmi\":\"Cl[c:19]1[n:18][c:6]([NH:7][c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[c:5]2[n:4][cH:3][n:2]([CH3:1])[c:23]2[n:22]1.[NH2:20][NH2:21]>O>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]([NH:7][c:8]3[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]3)[n:18][c:19]([NH:20][NH2:21])[n:22][c:23]12\"}",
"molecule": {
"id": "hk9ol117ehxf4xkdhh5j6yk9",
"inchikey": "FQHWOJRENRWTBY-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3ccc(C(F)(F)F)cc3)nc(NN)nc21"
},
"children": [
{
"id": "cmisbzww000swzfddq5yz91eq",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "i66a7rg0dg4wqrcxl56tr6oa",
"parentId": "cmisbzww000svzfddeo3gfsc7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109704A1;0260;1361900\",\"rsmi\":\"Cl[c:6]1[c:5]2[n:4][cH:3][n:2]([CH3:1])[c:22]2[n:21][c:19]([Cl:20])[n:18]1.O=C[NH:7][c:8]1[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]1>>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]([NH:7][c:8]3[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]3)[n:18][c:19]([Cl:20])[n:21][c:22]12\"}",
"molecule": {
"id": "i66a7rg0dg4wqrcxl56tr6oa",
"inchikey": "KSKVSNXOSGSVBL-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Nc3ccc(C(F)(F)F)cc3)nc(Cl)nc21"
},
"children": [
{
"id": "cmisbzww000syzfddqpofsax8",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "uzoybq45iawy3fotccnlk956",
"parentId": "cmisbzww000swzfddq5yz91eq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109704A1;0212;1361881\",\"rsmi\":\"I[CH3:1].[nH:2]1[cH:3][n:4][c:5]2[n:11][c:9]([Cl:10])[n:8][c:6]([Cl:7])[c:12]12>C1CCOC1.O.[HH].[Na+]>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]([Cl:7])[n:8][c:9]([Cl:10])[n:11][c:12]12\"}",
"molecule": {
"id": "uzoybq45iawy3fotccnlk956",
"inchikey": "HWMJNDVUIMQFEW-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(Cl)nc(Cl)nc21"
},
"children": [
{
"id": "cmisbzww100t0zfddgo4m8ub6",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzww000syzfddqpofsax8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisbzww100t1zfdd0mw771hd",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "otz4mtkdmvkwaqci1ezov9yh",
"parentId": "cmisbzww000syzfddqpofsax8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "otz4mtkdmvkwaqci1ezov9yh",
"inchikey": "RMFWVOLULURGJI-UHFFFAOYSA-N",
"smiles": "Clc1nc2ncnc-2c(Cl)[nH]1"
},
"children": []
}
]
},
{
"id": "cmisbzww100szzfdd2sbdjtp3",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "nt24nj2vdoe3x65ujb1yjrpp",
"parentId": "cmisbzww000swzfddq5yz91eq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130109704A1;0228;1361885\",\"rsmi\":\"O[CH:2]=[O:1].[NH2:3][c:4]1[cH:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1>>[O:1]=[CH:2][NH:3][c:4]1[cH:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "nt24nj2vdoe3x65ujb1yjrpp",
"inchikey": "VBKNPSYHKKJAFB-UHFFFAOYSA-N",
"smiles": "O=CNc1ccc(C(F)(F)F)cc1"
},
"children": [
{
"id": "cmisbzww100t2zfdduh0rrka9",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "eyrhwciopc6qgkb2atpxoa1o",
"parentId": "cmisbzww100szzfdd2sbdjtp3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eyrhwciopc6qgkb2atpxoa1o",
"inchikey": "ODGIMMLDVSWADK-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C(F)(F)F)cc1"
},
"children": []
},
{
"id": "cmisbzww100t3zfdd4y1xmhgz",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisbzww100szzfdd2sbdjtp3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzww000sxzfdduozin5pc",
"routeId": "cmisbzwvz00sszfdddsprq8pj",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisbzww000svzfddeo3gfsc7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
}
]
}
}