Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S
InChiKey
QOTQVUISBLSOGZ-AKCHCHLHSA-N
Route Content Hash
1e32b9adde8cccc0ba1cbc8ed8dcf399b8f70be0311d28f9b6d7fd3c071a248d
Route Signature
cfb07ea6ee8a7858111607e04c28900fded295bdad1217bb6faeeed78413c49d
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzssf0002xvddqqb5q1ln",
"signature": "cfb07ea6ee8a7858111607e04c28900fded295bdad1217bb6faeeed78413c49d",
"contentHash": "1e32b9adde8cccc0ba1cbc8ed8dcf399b8f70be0311d28f9b6d7fd3c071a248d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzssf0001xvddk4jassar",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-001/190",
"moleculeId": "kup19dqhg4dcyfpd42fstyoj",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "kup19dqhg4dcyfpd42fstyoj",
"inchikey": "QOTQVUISBLSOGZ-AKCHCHLHSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzssl0003xvdd7uxa9wsq",
"routeId": "cmisbzssf0002xvddqqb5q1ln",
"moleculeId": "kup19dqhg4dcyfpd42fstyoj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kup19dqhg4dcyfpd42fstyoj",
"inchikey": "QOTQVUISBLSOGZ-AKCHCHLHSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=S"
},
"children": [
{
"id": "cmisbzssl0004xvddp1778wvm",
"routeId": "cmisbzssf0002xvddqqb5q1ln",
"moleculeId": "zjekodfsed5v9biubn64b6dh",
"parentId": "cmisbzssl0003xvdd7uxa9wsq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zjekodfsed5v9biubn64b6dh",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"children": []
},
{
"id": "cmisbzssl0005xvdd8l8rgjmq",
"routeId": "cmisbzssf0002xvddqqb5q1ln",
"moleculeId": "rgvdwflu84tegv7pgynj921l",
"parentId": "cmisbzssl0003xvdd7uxa9wsq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
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"inchikey": "YOKXYYQCLOILNJ-AKCHCHLHSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@]2(C(=O)OC(C)(C)C)C=CC[C@@H]2C1=O"
},
"children": [
{
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"moleculeId": "xb3gqd8z4v30hjk0550qxwvb",
"parentId": "cmisbzssl0005xvdd8l8rgjmq",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{}",
"molecule": {
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"smiles": "C=CC[C@@H]1C(=O)N([C@H](C)c2ccccc2)C[C@@]1(C=C)C(=O)OC(C)(C)C"
},
"children": [
{
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"parentId": "cmisbzssm0006xvdd2yrdr3vb",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "y1emwo6v6wm7e6nvjq60zpr3",
"inchikey": "BHELZAPQIKSEDF-UHFFFAOYSA-N",
"smiles": "C=CCBr"
},
"children": []
},
{
"id": "cmisbzssm0008xvdd8spf7vsw",
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"moleculeId": "ao38al68zaiq23coorp855o0",
"parentId": "cmisbzssm0006xvdd2yrdr3vb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "ao38al68zaiq23coorp855o0",
"inchikey": "AKVNORBNQVPIBE-KUHUBIRLSA-N",
"smiles": "C=C[C@]1(C(=O)OC(C)(C)C)CC(=O)N([C@H](C)c2ccccc2)C1"
},
"children": [
{
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"metadata": "{}",
"molecule": {
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"smiles": "C[C@H](c1ccccc1)N1C[C@@](C=O)(C(=O)OC(C)(C)C)CC1=O"
},
"children": [
{
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"inchikey": "RAQZJNYHYDSRDQ-ACJLOTCBSA-N",
"smiles": "C[C@H](c1ccccc1)N1C[C@@](CO)(C(=O)OC(C)(C)C)CC1=O"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"inchikey": "IOQMDTFCQWVPRM-PUODRLBUSA-N",
"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)OC(C)(C)C)CC1=O"
},
"children": [
{
"id": "cmisbzsso000exvddyfjwnpiz",
"routeId": "cmisbzssf0002xvddqqb5q1ln",
"moleculeId": "wfo3wxdzf1icttmx9k8so773",
"parentId": "cmisbzssn000cxvddjg1a2y4t",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "DKGAVHZHDRPRBM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)O"
},
"children": []
},
{
"id": "cmisbzsso000fxvdd9aa2ocbd",
"routeId": "cmisbzssf0002xvddqqb5q1ln",
"moleculeId": "dq0x7d63sm0qm0bb5fqbt71w",
"parentId": "cmisbzssn000cxvddjg1a2y4t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CFGKWSDAMXTRHE-BFHBGLAWSA-N",
"smiles": "C[C@H](c1ccccc1)N1CC(C(=O)O)CC1=O"
},
"children": []
}
]
},
{
"id": "cmisbzsso000dxvddpcj0h6k6",
"routeId": "cmisbzssf0002xvddqqb5q1ln",
"moleculeId": "nrydrfrxnziqt50w5m0aofwz",
"parentId": "cmisbzssn000bxvddqtmesvfz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "KRKNYBCHXYNGOX-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(O)(CC(=O)O)C(=O)O"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzssn000axvddf8w43dqw",
"routeId": "cmisbzssf0002xvddqqb5q1ln",
"moleculeId": "z5lh3rgoy391hor3rdi1afjh",
"parentId": "cmisbzssm0008xvdd8spf7vsw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z5lh3rgoy391hor3rdi1afjh",
"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"children": []
}
]
}
]
}
]
}
]
}
}