Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2
InChiKey
YHVYBKKMBCHGSX-UHFFFAOYSA-N
Route Signature
d715521f1fedcbb4dea5db66b6d3abd3929034bc5248d24c3f89f0c7ddb2d415
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt6d01fpxvddrt3xr6kg",
"signature": "d715521f1fedcbb4dea5db66b6d3abd3929034bc5248d24c3f89f0c7ddb2d415",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbzt6d01foxvddr4il1as2",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-123/190",
"moleculeId": "oaeqo83q1cld7r8h5nvdqy32",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "oaeqo83q1cld7r8h5nvdqy32",
"inchikey": "YHVYBKKMBCHGSX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt6e01fqxvdd0vu7sg56",
"routeId": "cmisbzt6d01fpxvddrt3xr6kg",
"moleculeId": "oaeqo83q1cld7r8h5nvdqy32",
"parentId": null,
"reactionStepId": "w2y10p2ojji61dcyiauvg5iz",
"isLeaf": false,
"molecule": {
"id": "oaeqo83q1cld7r8h5nvdqy32",
"inchikey": "YHVYBKKMBCHGSX-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=C(Cl)Cl)CO2"
},
"reactionStep": {
"id": "w2y10p2ojji61dcyiauvg5iz",
"reactionHash": "89450f3c492f10e49f8a986c6773bb5b9f8a26b176064130fa4ecea1c2a468c1",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzt6d01fpxvddrt3xr6kg",
"moleculeId": "ims5przoeimwoycabspushct",
"parentId": "cmisbzt6e01fqxvdd0vu7sg56",
"reactionStepId": "bopsi4hecye3rqyfbufgpzpe",
"isLeaf": false,
"molecule": {
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"inchikey": "WPZGHSDYTMBTQJ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(=O)CO2"
},
"reactionStep": {
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"reactionHash": "55cb93c8b19dd28179c249e66fa8c4ff566bf373cc8f2effe271abb4731e2c88",
"template": null,
"metadata": "{}"
},
"children": [
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"moleculeId": "w9ftyd4gc7cuunbwovp4dtq2",
"parentId": "cmisbzt6e01frxvddcs4wsum2",
"reactionStepId": "a8dlrb2pn1zldthzxrni0mc0",
"isLeaf": false,
"molecule": {
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"inchikey": "JAABOVZHLHMOAY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(c1)C=CC(O)(CO)CO2"
},
"reactionStep": {
"id": "a8dlrb2pn1zldthzxrni0mc0",
"reactionHash": "09b59c481acf0a5ca9d18cbc64a9af35dd59f3525183b7d7ab46a6fef294b9bb",
"template": null,
"metadata": "{}"
},
"children": [
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"reactionStepId": "mwbd7b6crh7zdj30x2kl175z",
"isLeaf": false,
"molecule": {
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"inchikey": "XXUZYOFKWGXKKC-UHFFFAOYSA-N",
"smiles": "C=C1C=Cc2cc(C(=O)OC)ccc2OC1"
},
"reactionStep": {
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"reactionHash": "0509f5f8f4914599b934bf03f96c6547811950b9dda8c3175c6d1f9d3befa3c7",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "ch44novioovjrbvow3063lop",
"parentId": "cmisbzt6e01fuxvdd5ll9qhbw",
"reactionStepId": "cz28r35w5ll0terkad0atqoq",
"isLeaf": false,
"molecule": {
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"inchikey": "WTSDWGYREJGFSV-UHFFFAOYSA-N",
"smiles": "C=C(CI)COc1ccc(C(=O)OC)cc1C=O"
},
"reactionStep": {
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"reactionHash": "3cf11567f8a232c2d8ca3c63786e7fe5219a00d07c346e0e046e6ae0c4db6c1a",
"template": null,
"metadata": "{}"
},
"children": [
{
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"molecule": {
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"inchikey": "ZIBRSWNTUVDBIK-UHFFFAOYSA-N",
"smiles": "C=C(CCl)COc1ccc(C(=O)OC)cc1C=O"
},
"reactionStep": {
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"metadata": "{}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "XJFZOSUFGSANIF-UHFFFAOYSA-N",
"smiles": "C=C(CCl)CCl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt6f01g1xvdd8nz2syxx",
"routeId": "cmisbzt6d01fpxvddrt3xr6kg",
"moleculeId": "qt4ledaktlr80dr8ttna2rsp",
"parentId": "cmisbzt6f01fyxvddysitz43p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "ADSJCWKOKYOJSZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(O)c(C=O)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt6f01fzxvddluoayjpp",
"routeId": "cmisbzt6d01fpxvddrt3xr6kg",
"moleculeId": "iy4cuj4sgjzajafndh8g5rvj",
"parentId": "cmisbzt6f01fxxvdd9o77tekm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "iy4cuj4sgjzajafndh8g5rvj",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M",
"smiles": "[I-]"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt6e01fvxvddeqw1mh5q",
"routeId": "cmisbzt6d01fpxvddrt3xr6kg",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisbzt6e01ftxvdd8kkijgcw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wfo3wxdzf1icttmx9k8so773",
"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt6f01fwxvdd0kdyhpmw",
"routeId": "cmisbzt6d01fpxvddrt3xr6kg",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
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"isLeaf": true,
"molecule": {
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"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
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"children": []
}
]
}
]
},
{
"id": "cmisbzt6e01fsxvdd1nj3ards",
"routeId": "cmisbzt6d01fpxvddrt3xr6kg",
"moleculeId": "ueh6k5dn3qs3ypugwxk0b78t",
"parentId": "cmisbzt6e01fqxvdd0vu7sg56",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ueh6k5dn3qs3ypugwxk0b78t",
"inchikey": "XNNQFQFUQLJSQT-UHFFFAOYSA-N",
"smiles": "ClC(Cl)(Cl)Br"
},
"reactionStep": null,
"children": []
}
]
}
}