Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(N)nc(NN=Cc2ccnc3ccc(Cl)cc23)cc1=O
InChiKey
HWIWKIXXLQZBBD-UHFFFAOYSA-N
Route Signature
d0d87053193e3dcbba58fc8081bc9adac8d1211f9234d3bfdf5828b31ac23df0
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzur00qy19ddu6lovc4u",
"signature": "d0d87053193e3dcbba58fc8081bc9adac8d1211f9234d3bfdf5828b31ac23df0",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzur00qx19ddvyv5f3qq",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09020",
"moleculeId": "tfmekk6buf9kmqwrikadmzum",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tfmekk6buf9kmqwrikadmzum",
"inchikey": "HWIWKIXXLQZBBD-UHFFFAOYSA-N",
"smiles": "Cn1c(N)nc(NN=Cc2ccnc3ccc(Cl)cc23)cc1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzur00qz19ddg3upz90g",
"routeId": "cmisbzzur00qy19ddu6lovc4u",
"moleculeId": "tfmekk6buf9kmqwrikadmzum",
"parentId": null,
"reactionStepId": "vylbv9i9xa6rcckfxkvjg03s",
"isLeaf": false,
"molecule": {
"id": "tfmekk6buf9kmqwrikadmzum",
"inchikey": "HWIWKIXXLQZBBD-UHFFFAOYSA-N",
"smiles": "Cn1c(N)nc(NN=Cc2ccnc3ccc(Cl)cc23)cc1=O"
},
"reactionStep": {
"id": "vylbv9i9xa6rcckfxkvjg03s",
"reactionHash": "cbb0b60b768559e4aecc091f60852f95eab688f10977543b2013f2c08fe25ed8",
"template": null,
"metadata": "{\"ID\":\"US20070004761A1;0326;419833\",\"rsmi\":\"O=[CH:9][c:10]1[cH:11][cH:12][n:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][c:20]12.[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([NH:7][NH2:8])[n:21][c:22]1[NH2:23]>CO>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([NH:7][N:8]=[CH:9][c:10]2[cH:11][cH:12][n:13][c:14]3[cH:15][cH:16][c:17]([Cl:18])[cH:19][c:20]23)[n:21][c:22]1[NH2:23]\"}"
},
"children": [
{
"id": "cmisbzzus00r019dd0v5ra22y",
"routeId": "cmisbzzur00qy19ddu6lovc4u",
"moleculeId": "a98um2ibsz68d1q58ewl7h7o",
"parentId": "cmisbzzur00qz19ddg3upz90g",
"reactionStepId": "v8xzte79tdpodcn9xd8498p4",
"isLeaf": false,
"molecule": {
"id": "a98um2ibsz68d1q58ewl7h7o",
"inchikey": "ZXXATOBUKOTTFW-UHFFFAOYSA-N",
"smiles": "Cn1c(N)nc(NN)cc1=O"
},
"reactionStep": {
"id": "v8xzte79tdpodcn9xd8498p4",
"reactionHash": "44155d9bea4ea5543ff1937d7f564e4bceec389306f8fa6ea509266484c8904a",
"template": null,
"metadata": "{\"ID\":\"US20070004761A1;0325;419832\",\"rsmi\":\"Cl[c:6]1[cH:5][c:3](=[O:4])[n:2]([CH3:1])[c:10]([NH2:11])[n:9]1.[NH2:7][NH2:8]>CCO.O>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([NH:7][NH2:8])[n:9][c:10]1[NH2:11]\"}"
},
"children": [
{
"id": "cmisbzzus00r219dd2fpihvb7",
"routeId": "cmisbzzur00qy19ddu6lovc4u",
"moleculeId": "m2y6z4fesxfu6s92rsoq63kx",
"parentId": "cmisbzzus00r019dd0v5ra22y",
"reactionStepId": "gw0i8f9b7oasop7h3mn3pci3",
"isLeaf": false,
"molecule": {
"id": "m2y6z4fesxfu6s92rsoq63kx",
"inchikey": "QMMJHXCWJBYQNP-UHFFFAOYSA-N",
"smiles": "Cn1c(N)nc(Cl)cc1=O"
},
"reactionStep": {
"id": "gw0i8f9b7oasop7h3mn3pci3",
"reactionHash": "0220739bc12b28c6a5d2c260d0f2fa542a314a33c2536bb443a0fa90c0eacab2",
"template": null,
"metadata": "{\"ID\":\"US20070004761A1;0324;419831\",\"rsmi\":\"I[CH3:1].[nH:2]1[c:3](=[O:4])[cH:5][c:6]([Cl:7])[n:8][c:9]1[NH2:10]>CCO.[Na+].O>[CH3:1][n:2]1[c:3](=[O:4])[cH:5][c:6]([Cl:7])[n:8][c:9]1[NH2:10]\"}"
},
"children": [
{
"id": "cmisbzzus00r419ddezt8gixk",
"routeId": "cmisbzzur00qy19ddu6lovc4u",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisbzzus00r219dd2fpihvb7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzus00r519dd32ruscot",
"routeId": "cmisbzzur00qy19ddu6lovc4u",
"moleculeId": "bhlatbqslc8s9othclpawvt4",
"parentId": "cmisbzzus00r219dd2fpihvb7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bhlatbqslc8s9othclpawvt4",
"inchikey": "VBWACOJLJYUFKJ-UHFFFAOYSA-N",
"smiles": "Nc1nc(O)cc(Cl)n1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzus00r319ddcu9l3cqh",
"routeId": "cmisbzzur00qy19ddu6lovc4u",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisbzzus00r019dd0v5ra22y",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzus00r119ddg4sx9p5e",
"routeId": "cmisbzzur00qy19ddu6lovc4u",
"moleculeId": "yvp4f1zw3d69xkhny1e6fb7c",
"parentId": "cmisbzzur00qz19ddg3upz90g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yvp4f1zw3d69xkhny1e6fb7c",
"inchikey": "CBKMCVSSHQYURY-UHFFFAOYSA-N",
"smiles": "O=Cc1ccnc2ccc(Cl)cc12"
},
"reactionStep": null,
"children": []
}
]
}
}