Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2
InChiKey
QRXWEZWALGJSQO-BDYUSTAISA-N
Route Signature
93f7c8f4ccd6ef1b8d7e4885db2782c6431187e99cf3e1ab15c1f6d74600b287
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztca0298xvddh6ea9up6",
"signature": "93f7c8f4ccd6ef1b8d7e4885db2782c6431187e99cf3e1ab15c1f6d74600b287",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbztc90297xvdd33xgddbm",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-190/190",
"moleculeId": "asgdvqig2o5zvcm5p120vjtn",
"routeLength": 5,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "asgdvqig2o5zvcm5p120vjtn",
"inchikey": "QRXWEZWALGJSQO-BDYUSTAISA-N",
"smiles": "Oc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztcb0299xvdds5t2byay",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "asgdvqig2o5zvcm5p120vjtn",
"parentId": null,
"reactionStepId": "sky347xcl6v25kqkv4qsowsu",
"isLeaf": false,
"molecule": {
"id": "asgdvqig2o5zvcm5p120vjtn",
"inchikey": "QRXWEZWALGJSQO-BDYUSTAISA-N",
"smiles": "Oc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2"
},
"reactionStep": {
"id": "sky347xcl6v25kqkv4qsowsu",
"reactionHash": "b8699ea04d25958d75cff66bdf21cc8f793298e15b5eadf6b00a56300ec648ac",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztcb029axvddad512p8c",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "qts65svu9s84qu1vprv3lljk",
"parentId": "cmisbztcb0299xvdds5t2byay",
"reactionStepId": "w7qauebwgwnsbnoug52e43cv",
"isLeaf": false,
"molecule": {
"id": "qts65svu9s84qu1vprv3lljk",
"inchikey": "VSOUJZJZNAEOMO-XCZPVHLTSA-N",
"smiles": "COc1ccc2c(c1)[C@H](c1ccc(OCCN3CCCC3)cc1)[C@H](c1ccccc1)CO2"
},
"reactionStep": {
"id": "w7qauebwgwnsbnoug52e43cv",
"reactionHash": "b72168363a92d4a838375bcb82df205e558dfb619dae7f0b5dd47a9a4dfb1667",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztcb029bxvdd17qxn3qh",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "zdsd5iqqsbvti260kp3fcdxn",
"parentId": "cmisbztcb029axvddad512p8c",
"reactionStepId": "jkd6nlmk5o4y1z08mj86bvle",
"isLeaf": false,
"molecule": {
"id": "zdsd5iqqsbvti260kp3fcdxn",
"inchikey": "PLLFSDMXBJVTNT-UHFFFAOYSA-N",
"smiles": "COc1ccc2oc(=O)c(-c3ccccc3)c(-c3ccc(OC(C)=O)cc3)c2c1"
},
"reactionStep": {
"id": "jkd6nlmk5o4y1z08mj86bvle",
"reactionHash": "cb7d24c9a971432a46b100dcebdb0e236f55a948ef31ffb7214aae0680357c8a",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisbztcb029bxvdd17qxn3qh",
"reactionStepId": "msng8zbgxhhg3ce5pzknw4uz",
"isLeaf": false,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": {
"id": "msng8zbgxhhg3ce5pzknw4uz",
"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztcc029gxvddnsgegpqb",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "xl5fohes695rot0m8eo89w66",
"parentId": "cmisbztcb029dxvddbl36kw76",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xl5fohes695rot0m8eo89w66",
"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbztcb029exvdd5lw0l30n",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "ie1fku78q84s7esbtg4w5yia",
"parentId": "cmisbztcb029bxvdd17qxn3qh",
"reactionStepId": "xjb1huf9y1bdm43jqrzxws3b",
"isLeaf": false,
"molecule": {
"id": "ie1fku78q84s7esbtg4w5yia",
"inchikey": "JJCMYAOYXKKELK-UHFFFAOYSA-N",
"smiles": "COc1ccc(O)c(C(=O)c2ccc(O)cc2)c1"
},
"reactionStep": {
"id": "xjb1huf9y1bdm43jqrzxws3b",
"reactionHash": "7824ca6c1706836d19f8da68172cb8a6ad2497f3e3cddd4444466a250218f85f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztcc029hxvdd8ulmdfix",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "ituh6cyfqbflp2t4x4jqv9kn",
"parentId": "cmisbztcb029exvdd5lw0l30n",
"reactionStepId": "sufw3wnfa6v13zhewrghgkxv",
"isLeaf": false,
"molecule": {
"id": "ituh6cyfqbflp2t4x4jqv9kn",
"inchikey": "VHIAUFSBFMAZMF-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(C(=O)c2ccc(OCc3ccccc3)cc2)c1"
},
"reactionStep": {
"id": "sufw3wnfa6v13zhewrghgkxv",
"reactionHash": "0519399cf390193bb1ec5b59d5cee8246b65cbedfb419348bd5a8c3259a2b688",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztcc029kxvddhm85g4rn",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "riy34byowz85m8wx7zd0zh6t",
"parentId": "cmisbztcc029hxvdd8ulmdfix",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "riy34byowz85m8wx7zd0zh6t",
"inchikey": "OUQSGILAXUXMGI-UHFFFAOYSA-N",
"smiles": "Brc1ccc(OCc2ccccc2)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztcc029lxvddr2qgzjk7",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "nnku0o5ed0hugcpvpghgzgn6",
"parentId": "cmisbztcc029hxvdd8ulmdfix",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nnku0o5ed0hugcpvpghgzgn6",
"inchikey": "ODRCQFDKAPYCDV-UHFFFAOYSA-N",
"smiles": "COc1ccc(OC)c(C(=O)N(C)C)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbztcb029fxvdd0i0tuyuh",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "sxipk7vzsmxqyop2rnarbbw8",
"parentId": "cmisbztcb029bxvdd17qxn3qh",
"reactionStepId": "v1m39qpb3y286cnlao6b5phv",
"isLeaf": false,
"molecule": {
"id": "sxipk7vzsmxqyop2rnarbbw8",
"inchikey": "WLJVXDMOQOGPHL-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccccc1"
},
"reactionStep": {
"id": "v1m39qpb3y286cnlao6b5phv",
"reactionHash": "1c823cb17248ed6e33b70a6524e90bca3c963e01fc0c93a033d70fad73f0f74b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztcc029ixvddnmoocynd",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "oa410jdf49honjlze1afpdhd",
"parentId": "cmisbztcb029fxvdd0i0tuyuh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "oa410jdf49honjlze1afpdhd",
"inchikey": "IISBACLAFKSPIT-UHFFFAOYSA-N",
"smiles": "CC(C)(c1ccc(O)cc1)c1ccc(O)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztcc029jxvddzc3sa8si",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "tj4svjdwolihmbfi2rxn50r7",
"parentId": "cmisbztcb029fxvdd0i0tuyuh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "tj4svjdwolihmbfi2rxn50r7",
"inchikey": "FPYJFEHAWHCUMM-UHFFFAOYSA-N",
"smiles": "O=C1C=CC(=O)O1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbztcb029cxvddzlw5lxh3",
"routeId": "cmisbztca0298xvddh6ea9up6",
"moleculeId": "n9828cf2gmxkguxsj1uhpxoh",
"parentId": "cmisbztcb029axvddad512p8c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "n9828cf2gmxkguxsj1uhpxoh",
"inchikey": "RMGFLMXDCGQKPS-UHFFFAOYSA-N",
"smiles": "ClCCN1CCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}