Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2[nH]1
InChiKey
NGTIRBKNJJNXHW-UHFFFAOYSA-N
Route Signature
e633c118478989e6a292883eba26220c30dbdda3d613efcefdc6d57704fbc71c
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_aa63c20d0deb90c952ce20d7",
"signature": "e633c118478989e6a292883eba26220c30dbdda3d613efcefdc6d57704fbc71c",
"contentHash": "eb7c0f4f4d375dad32b52d6df461a35aac65c31415761ff24533d6951f7ce125",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_f35beb6fabb74228c388a325",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-165/190",
"moleculeId": "sa_5c29dff536f716fd631d28e1",
"smiles": "CCOC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2[nH]1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_5c29dff536f716fd631d28e1",
"inchikey": "NGTIRBKNJJNXHW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20129",
"routeId": "sa_aa63c20d0deb90c952ce20d7",
"moleculeId": "sa_5c29dff536f716fd631d28e1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5c29dff536f716fd631d28e1",
"inchikey": "NGTIRBKNJJNXHW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2[nH]1"
},
"smiles": "CCOC(=O)CCc1cc2cc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)ccc2[nH]1",
"reactionStepId": "sa_3f618a25c1c20ded7f2304ef",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3f618a25c1c20ded7f2304ef",
"reactionHash": "0c546f3e1d83c5a9282b1c519c82dfc3bf5051ce656dc7e42e9cdafacc2f17c6"
},
"children": [
{
"id": "20130",
"routeId": "sa_aa63c20d0deb90c952ce20d7",
"moleculeId": "sa_1fff2e41ace16170deae76ba",
"parentId": "20129",
"isLeaf": true,
"molecule": {
"id": "sa_1fff2e41ace16170deae76ba",
"inchikey": "QXSPLPLQLJAPSM-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(C(=O)O)cc1Cl"
},
"smiles": "CC(C)Oc1ccc(C(=O)O)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20131",
"routeId": "sa_aa63c20d0deb90c952ce20d7",
"moleculeId": "sa_a5fcc4f2db0957949f4cde4a",
"parentId": "20129",
"isLeaf": false,
"molecule": {
"id": "sa_a5fcc4f2db0957949f4cde4a",
"inchikey": "ZKKLVZVRMXFRDI-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(C(=N)NO)ccc2[nH]1"
},
"smiles": "CCOC(=O)CCc1cc2cc(C(=N)NO)ccc2[nH]1",
"reactionStepId": "sa_4a1dbb354724faeb1811ddc3",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_4a1dbb354724faeb1811ddc3",
"reactionHash": "2953f8678bcc93b7e538808aeed29a8889e20914fe5e2722116a21b87c8f62e3"
},
"children": [
{
"id": "20132",
"routeId": "sa_aa63c20d0deb90c952ce20d7",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "20131",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20133",
"routeId": "sa_aa63c20d0deb90c952ce20d7",
"moleculeId": "sa_49999a0ca2e00b9c7916cf54",
"parentId": "20131",
"isLeaf": false,
"molecule": {
"id": "sa_49999a0ca2e00b9c7916cf54",
"inchikey": "XKWKAVFPVBNHDO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cc2cc(C#N)ccc2[nH]1"
},
"smiles": "CCOC(=O)CCc1cc2cc(C#N)ccc2[nH]1",
"reactionStepId": "sa_60d4f5b93962d55f7583a297",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_60d4f5b93962d55f7583a297",
"reactionHash": "2d5d30d84d60237c78f36e5a4cc0b36cf8bb3e0b8ff4f152b0eb12530d5208d6"
},
"children": [
{
"id": "20134",
"routeId": "sa_aa63c20d0deb90c952ce20d7",
"moleculeId": "sa_adf69ac3fc191e1d7772edb0",
"parentId": "20133",
"isLeaf": false,
"molecule": {
"id": "sa_adf69ac3fc191e1d7772edb0",
"inchikey": "WVLULOIBKLNKAX-GQCTYLIASA-N",
"smiles": "CCOC(=O)/C=C/c1cc2cc(C#N)ccc2[nH]1"
},
"smiles": "CCOC(=O)/C=C/c1cc2cc(C#N)ccc2[nH]1",
"reactionStepId": "sa_1ccef36c022cc92711f55cfa",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1ccef36c022cc92711f55cfa",
"reactionHash": "12257e02e8aaafa48a8142be3a7034419c3f84b868021c66c871ce9762a16373"
},
"children": [
{
"id": "20135",
"routeId": "sa_aa63c20d0deb90c952ce20d7",
"moleculeId": "sa_8f470de7af4a17af30176ebd",
"parentId": "20134",
"isLeaf": true,
"molecule": {
"id": "sa_8f470de7af4a17af30176ebd",
"inchikey": "IIHPVYJPDKJYOU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"smiles": "CCOC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "20136",
"routeId": "sa_aa63c20d0deb90c952ce20d7",
"moleculeId": "sa_61c677b49d53b840b85e9994",
"parentId": "20134",
"isLeaf": true,
"molecule": {
"id": "sa_61c677b49d53b840b85e9994",
"inchikey": "JKTIDDAYCYZLHY-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2[nH]c(C=O)cc2c1"
},
"smiles": "N#Cc1ccc2[nH]c(C=O)cc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}