Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1cccc(Cl)c1Cc1nc2c(Cl)ncnc2[nH]1
InChiKey
PDKYYAYFASOGBL-UHFFFAOYSA-N
Route Signature
5bbf044e53da5f9963b6c06e7283ff799b34d680c0d88d4c741f6cc5ca294149
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwns000czfdd0oky78er",
"signature": "5bbf044e53da5f9963b6c06e7283ff799b34d680c0d88d4c741f6cc5ca294149",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisbzwns000bzfdd0nnf88nr",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-09425",
"moleculeId": "o6l68wnz4zzj2r4f30qa6tj1",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "o6l68wnz4zzj2r4f30qa6tj1",
"inchikey": "PDKYYAYFASOGBL-UHFFFAOYSA-N",
"smiles": "Clc1cccc(Cl)c1Cc1nc2c(Cl)ncnc2[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwnt000dzfddsvoxgvcs",
"routeId": "cmisbzwns000czfdd0oky78er",
"moleculeId": "o6l68wnz4zzj2r4f30qa6tj1",
"parentId": null,
"reactionStepId": "sxvwylv5qlhndguf22e5o10e",
"isLeaf": false,
"molecule": {
"id": "o6l68wnz4zzj2r4f30qa6tj1",
"inchikey": "PDKYYAYFASOGBL-UHFFFAOYSA-N",
"smiles": "Clc1cccc(Cl)c1Cc1nc2c(Cl)ncnc2[nH]1"
},
"reactionStep": {
"id": "sxvwylv5qlhndguf22e5o10e",
"reactionHash": "57343c1d576a28e2405bd4fd2967e265bb225a6c473bf7748073725937220a2e",
"template": null,
"metadata": "{\"ID\":\"US20140107098A1;0221;1513136\",\"rsmi\":\"O=[CH:10][CH2:9][c:8]1[c:2]([Cl:1])[cH:3][cH:4][cH:5][c:6]1[Cl:7].[NH2:11][c:12]1[c:13]([Cl:14])[n:15][cH:16][n:17][c:18]1[NH2:19]>C1COCCO1>[Cl:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1[CH2:9][c:10]1[n:11][c:12]2[c:13]([Cl:14])[n:15][cH:16][n:17][c:18]2[nH:19]1\"}"
},
"children": [
{
"id": "cmisbzwnt000ezfddqaezcaya",
"routeId": "cmisbzwns000czfdd0oky78er",
"moleculeId": "nnqjony93scvh6cwpe4crtlp",
"parentId": "cmisbzwnt000dzfddsvoxgvcs",
"reactionStepId": "ze633aivjfd82tweaqjgeeum",
"isLeaf": false,
"molecule": {
"id": "nnqjony93scvh6cwpe4crtlp",
"inchikey": "VNSFICAUILKARD-UHFFFAOYSA-N",
"smiles": "N=c1[nH]cnc(Cl)c1N"
},
"reactionStep": {
"id": "ze633aivjfd82tweaqjgeeum",
"reactionHash": "00e2827246ce324dffd7ccf2cb7119b1153a46518d92a9e099ab1c79dca4390e",
"template": null,
"metadata": "{\"ID\":\"US20140107098A1;0217;1513134\",\"rsmi\":\"Cl[c:2]1[n:3][cH:4][n:5][c:6]([Cl:7])[c:8]1[NH2:9].[NH3:1]>CO>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]([Cl:7])[c:8]1[NH2:9]\"}"
},
"children": [
{
"id": "cmisbzwnt000gzfddplcp6thm",
"routeId": "cmisbzwns000czfdd0oky78er",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzwnt000ezfddqaezcaya",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwnu000hzfddb2ayb3gt",
"routeId": "cmisbzwns000czfdd0oky78er",
"moleculeId": "a21n8qn7l2vq8620dzgi9lej",
"parentId": "cmisbzwnt000ezfddqaezcaya",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "a21n8qn7l2vq8620dzgi9lej",
"inchikey": "NIGDWBHWHVHOAD-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)ncnc1Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwnt000fzfddhjzp9otj",
"routeId": "cmisbzwns000czfdd0oky78er",
"moleculeId": "awj8xz66xmam83wgs2f1217l",
"parentId": "cmisbzwnt000dzfddsvoxgvcs",
"reactionStepId": "g41ii7mtrospoxcqw4jcmhr1",
"isLeaf": false,
"molecule": {
"id": "awj8xz66xmam83wgs2f1217l",
"inchikey": "BBJCWAGQXDWRKB-UHFFFAOYSA-N",
"smiles": "O=CCc1c(Cl)cccc1Cl"
},
"reactionStep": {
"id": "g41ii7mtrospoxcqw4jcmhr1",
"reactionHash": "c17b22c648e733ad74afb2f282822d67c32d5731d592f85ff84db0d64a05d525",
"template": null,
"metadata": "{\"ID\":\"US20140107098A1;0219;1513135\",\"rsmi\":\"[OH:1][CH2:2][CH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]>ClCCl.O=C(O)O.O=S(O)(O)=S.[Na+].[Na+].[Na+]>[O:1]=[CH:2][CH2:3][c:4]1[c:5]([Cl:6])[cH:7][cH:8][cH:9][c:10]1[Cl:11]\"}"
},
"children": [
{
"id": "cmisbzwnu000izfdd0mnorrp0",
"routeId": "cmisbzwns000czfdd0oky78er",
"moleculeId": "zi3p0k4wpad9q7idpc2gfhdl",
"parentId": "cmisbzwnt000fzfddhjzp9otj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zi3p0k4wpad9q7idpc2gfhdl",
"inchikey": "ZBQPKQUIKJDGIX-UHFFFAOYSA-N",
"smiles": "OCCc1c(Cl)cccc1Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}