Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC
InChiKey
SPPCRMFPGSSTAD-PZJWPPBQSA-N
Route Signature
2df2c764be03f34a05e896f65036f3b43ba55331e8ca3410ae347104d3b5570e
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsz900lrxvddwty4jac5",
"signature": "2df2c764be03f34a05e896f65036f3b43ba55331e8ca3410ae347104d3b5570e",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisbzsz900lqxvdda1nbkd0z",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-051/190",
"moleculeId": "ksiewojgwkqostkobxpxyc7a",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ksiewojgwkqostkobxpxyc7a",
"inchikey": "SPPCRMFPGSSTAD-PZJWPPBQSA-N",
"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsza00lsxvddhiw7toik",
"routeId": "cmisbzsz900lrxvddwty4jac5",
"moleculeId": "ksiewojgwkqostkobxpxyc7a",
"parentId": null,
"reactionStepId": "gk44rxpfeza9xvqpsdjlu7u9",
"isLeaf": false,
"molecule": {
"id": "ksiewojgwkqostkobxpxyc7a",
"inchikey": "SPPCRMFPGSSTAD-PZJWPPBQSA-N",
"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)O)cc1OC"
},
"reactionStep": {
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"reactionHash": "1185c912eb39a2305bfcb50247bd98938457d1a909297df25d4b451f39eadd74",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "piq06qrlstm9ltk3xuyzygva",
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"isLeaf": false,
"molecule": {
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"smiles": "CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)cc1OC"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "YZOKDOZIDBMHOK-LURJTMIESA-N",
"smiles": "CCC[C@H](N)CCO"
},
"reactionStep": null,
"children": []
},
{
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"molecule": {
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"smiles": "COc1cc(CN2CCC[C@@H]2C(=O)OC(C)(C)C)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C"
},
"reactionStep": {
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"reactionHash": "094619b8b809b0e342a6c051f56268281c1589ad807191b5309ed0619a0908ad",
"template": null,
"metadata": "{}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "XJJBXZIKXFOMLP-SSDOTTSWSA-N",
"smiles": "CC(C)(C)OC(=O)[C@H]1CCCN1"
},
"reactionStep": null,
"children": []
},
{
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"isLeaf": false,
"molecule": {
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"inchikey": "OPBNAEHFJMRLHU-UHFFFAOYSA-N",
"smiles": "COc1cc(CCl)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C"
},
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"template": null,
"metadata": "{}"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "LHRLJKPQNHFLOF-UHFFFAOYSA-N",
"smiles": "COc1cc(CO)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C"
},
"reactionStep": {
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"metadata": "{}"
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"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "JMHZMZBNIUIVLY-UHFFFAOYSA-N",
"smiles": "COc1cc(CO)ccc1Cc1c(C)nc(N)nc1O"
},
"reactionStep": {
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"reactionHash": "d198dce3294271368016bdfbb443b8ee5089f449b397e877f9fe9328bb29cd2a",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "lw7t1c5kpr56gym9lno49yii",
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"molecule": {
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"smiles": "COC(=O)c1ccc(Cc2c(C)nc(N)nc2O)c(OC)c1"
},
"reactionStep": {
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"children": [
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"molecule": {
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"inchikey": "RSKLNERNHVZUPB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(Cc1ccc(C(=O)OC)cc1OC)C(C)=O"
},
"reactionStep": {
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"metadata": "{}"
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"children": [
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"smiles": "CCOC(=O)CC(C)=O"
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{
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{
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"smiles": "N=C(N)N"
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{
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"smiles": "Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1"
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{
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}
]
}
]
}
]
}
}