Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)S(=O)(=O)N[C@H]1CCOC[C@H]1c1ccc(I)cc1
InChiKey
BWENXUCTZFSCNH-KBPBESRZSA-N
Route Signature
4d7345e811efc771ab2eb7158a598b439b3c53825b7b0c4fc9fec0abe8562c0c
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt7501jqxvddxinc79un",
"signature": "4d7345e811efc771ab2eb7158a598b439b3c53825b7b0c4fc9fec0abe8562c0c",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzt7501jpxvddczfpi6mu",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-132/190",
"moleculeId": "eqkgcxeflw92xnp2g3l6nmu6",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "eqkgcxeflw92xnp2g3l6nmu6",
"inchikey": "BWENXUCTZFSCNH-KBPBESRZSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisbzt7501jqxvddxinc79un",
"moleculeId": "eqkgcxeflw92xnp2g3l6nmu6",
"parentId": null,
"reactionStepId": "wqjd00rwyb9l50p0d5gghdyf",
"isLeaf": false,
"molecule": {
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"inchikey": "BWENXUCTZFSCNH-KBPBESRZSA-N",
"smiles": "CC(C)S(=O)(=O)N[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"reactionStep": {
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"reactionHash": "38393e04e45849f5d9c95b2d7239895b5bbca54ac4ef2809d3f2728f4be812fb",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "rhovq7x2d6cngp318lpz9jfq",
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"isLeaf": true,
"molecule": {
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"inchikey": "DRINJBFRTLBHNF-UHFFFAOYSA-N",
"smiles": "CC(C)S(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt7601jtxvddpmft7d5h",
"routeId": "cmisbzt7501jqxvddxinc79un",
"moleculeId": "nbdlxazvb2h2dig5sgvlulby",
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"isLeaf": false,
"molecule": {
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"inchikey": "YZZAXMIMTCPITF-QWRGUYRKSA-N",
"smiles": "N[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"reactionStep": {
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"reactionHash": "8367aaba385c34011de0cc998c55cb6e400e68fb0db4faf1f173e5199397000d",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "y4oc8ywc0iuuko7117rtu2ah",
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"molecule": {
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"smiles": "CCN(C(C)C)C(C)C"
},
"reactionStep": null,
"children": []
},
{
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"parentId": "cmisbzt7601jtxvddpmft7d5h",
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"isLeaf": false,
"molecule": {
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"inchikey": "HNMBLEOGMKDGJU-QWRGUYRKSA-N",
"smiles": "O=C(O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"reactionStep": {
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"reactionHash": "7995455f7c41f6f46f3e839553f170677f01735ef22c6f1273fb878f57c22b42",
"template": null,
"metadata": "{}"
},
"children": [
{
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"molecule": {
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"inchikey": "ZBFGAUDIRTYLKG-STQMWFEESA-N",
"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccc(I)cc1"
},
"reactionStep": {
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},
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"molecule": {
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"inchikey": "MCWSGEBZGKTYRQ-STQMWFEESA-N",
"smiles": "CCOC(=O)[C@H]1CCOC[C@H]1c1ccccc1"
},
"reactionStep": {
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"reactionHash": "0def2a14ec4df9ea38f60b6524bbafdf94eb3f8483de10cdb732e253d4f7931c",
"template": null,
"metadata": "{}"
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"children": [
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"moleculeId": "r5oe1hhxopit3mb2c3ze7dxe",
"parentId": "cmisbzt7601jxxvdd2otb976u",
"reactionStepId": "p296uh4oqlsa22ikyqz8wg49",
"isLeaf": false,
"molecule": {
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"inchikey": "AKONBNUDUBUBTJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(c2ccccc2)COCC1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "kg52p2ytgt4udch91higjmtt",
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"reactionStepId": "w9oija63g2aav723bwpux7n9",
"isLeaf": false,
"molecule": {
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"inchikey": "OOCYQBMRECEIPZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)COCC1"
},
"reactionStep": {
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},
"children": [
{
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"molecule": {
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"smiles": "CCOC(=O)C1CCOCC1=O"
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{
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"molecule": {
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"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt7701k1xvdd4njfvf8g",
"routeId": "cmisbzt7501jqxvddxinc79un",
"moleculeId": "wyu0ac67w7zr1yrh8gd7rvdj",
"parentId": "cmisbzt7701jzxvddb2vdndcj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "HXITXNWTGFUOAU-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccccc1"
},
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}
]
}
]
},
{
"id": "cmisbzt7601jyxvdd9ehp2i16",
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"moleculeId": "gkvqm2udztwmuiyjauzevjko",
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"isLeaf": true,
"molecule": {
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"inchikey": "PTYWDKBPJYCXDN-UHFFFAOYSA-N",
"smiles": "[O-][I+2]([O-])[O-]"
},
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"children": []
}
]
}
]
}
]
}
]
}
}