Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1
InChiKey
MNBRHRREABFESC-UHFFFAOYSA-N
Route Signature
63aebef4d69fe0392c5e4ae21f9c7e7c5f57e9d6a7847f1b30fcb1c89b947cde
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ff98d3fcaca3a2575f9c4d7a",
"signature": "63aebef4d69fe0392c5e4ae21f9c7e7c5f57e9d6a7847f1b30fcb1c89b947cde",
"contentHash": "f86d867e25f7008e354778c14132161193bc30a1949f340c50602ca5151086ae",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_eb9ebc12c9e24a5eb7378499",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-106/190",
"moleculeId": "sa_a9fcc86ac846b8412ba41b37",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_a9fcc86ac846b8412ba41b37",
"inchikey": "MNBRHRREABFESC-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19366",
"routeId": "sa_ff98d3fcaca3a2575f9c4d7a",
"moleculeId": "sa_a9fcc86ac846b8412ba41b37",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a9fcc86ac846b8412ba41b37",
"inchikey": "MNBRHRREABFESC-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1"
},
"smiles": "CNC(=O)c1ccc2ncc(C(=O)OCn3ccnc3)c(Nc3ccc(OC)cc3)c2c1",
"reactionStepId": "sa_138fbe0a91115e95b9485410",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_138fbe0a91115e95b9485410",
"reactionHash": "3cdf358305c27946328c832890a38e77f4a962958d67971d5d9d2dc0d47f3677"
},
"children": [
{
"id": "19367",
"routeId": "sa_ff98d3fcaca3a2575f9c4d7a",
"moleculeId": "sa_94b102563b597d157c0a0269",
"parentId": "19366",
"isLeaf": false,
"molecule": {
"id": "sa_94b102563b597d157c0a0269",
"inchikey": "TYORCOLIIIUMSE-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1ccc2ncc(C(=O)O)c(Nc3ccc(OC)cc3)c2c1"
},
"smiles": "CNC(=O)c1ccc2ncc(C(=O)O)c(Nc3ccc(OC)cc3)c2c1",
"reactionStepId": "sa_afe10df0600e0215016c2829",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_afe10df0600e0215016c2829",
"reactionHash": "34d185a88c1f20e3d88552b0f9ba3c3d142806c8b897eb846c4a0e9209e09026"
},
"children": [
{
"id": "19368",
"routeId": "sa_ff98d3fcaca3a2575f9c4d7a",
"moleculeId": "sa_134b74edb704246be1f173b3",
"parentId": "19367",
"isLeaf": false,
"molecule": {
"id": "sa_134b74edb704246be1f173b3",
"inchikey": "KBAWZQZAIPSCPM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2ccc(C(=O)NC)cc2c1Nc1ccc(OC)cc1"
},
"smiles": "CCOC(=O)c1cnc2ccc(C(=O)NC)cc2c1Nc1ccc(OC)cc1",
"reactionStepId": "sa_7144f83006d0bb33f9a33f86",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7144f83006d0bb33f9a33f86",
"reactionHash": "ec86e637a941efed0fc76184f7166e4241e086614b2c103ae475f24c3424b036"
},
"children": [
{
"id": "19369",
"routeId": "sa_ff98d3fcaca3a2575f9c4d7a",
"moleculeId": "sa_cced696fad54afa64e6f59cc",
"parentId": "19368",
"isLeaf": true,
"molecule": {
"id": "sa_cced696fad54afa64e6f59cc",
"inchikey": "GQHTUMJGOHRCHB-UHFFFAOYSA-N",
"smiles": "C1CCC2=NCCCN2CC1"
},
"smiles": "C1CCC2=NCCCN2CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19370",
"routeId": "sa_ff98d3fcaca3a2575f9c4d7a",
"moleculeId": "sa_d33af66de4d163a6adb1f99a",
"parentId": "19368",
"isLeaf": false,
"molecule": {
"id": "sa_d33af66de4d163a6adb1f99a",
"inchikey": "UIMLMBPTVVZKIU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(OC)cc1"
},
"smiles": "CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(OC)cc1",
"reactionStepId": "sa_03a46179fc6a38b29efe061a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_03a46179fc6a38b29efe061a",
"reactionHash": "4fa1f370b01ff6b3f561189d3f7145cc92b962ea7b962791597bbc087e491db7"
},
"children": [
{
"id": "19371",
"routeId": "sa_ff98d3fcaca3a2575f9c4d7a",
"moleculeId": "sa_e3b620eac722e931a812caf0",
"parentId": "19370",
"isLeaf": true,
"molecule": {
"id": "sa_e3b620eac722e931a812caf0",
"inchikey": "BHAAPTBBJKJZER-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)cc1"
},
"smiles": "COc1ccc(N)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19372",
"routeId": "sa_ff98d3fcaca3a2575f9c4d7a",
"moleculeId": "sa_b25c5f552a00519f8245bfa6",
"parentId": "19370",
"isLeaf": true,
"molecule": {
"id": "sa_b25c5f552a00519f8245bfa6",
"inchikey": "YGMLKBFPHVLHGT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2ccc(Br)cc2c1Cl"
},
"smiles": "CCOC(=O)c1cnc2ccc(Br)cc2c1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19373",
"routeId": "sa_ff98d3fcaca3a2575f9c4d7a",
"moleculeId": "sa_247596aa973327abe43da694",
"parentId": "19368",
"isLeaf": true,
"molecule": {
"id": "sa_247596aa973327abe43da694",
"inchikey": "WYURNTSHIVDZCO-UHFFFAOYSA-N",
"smiles": "C1CCOC1"
},
"smiles": "C1CCOC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19374",
"routeId": "sa_ff98d3fcaca3a2575f9c4d7a",
"moleculeId": "sa_0b32e41e652354c73a5f240a",
"parentId": "19366",
"isLeaf": true,
"molecule": {
"id": "sa_0b32e41e652354c73a5f240a",
"inchikey": "XPPVBKJELBDMMR-UHFFFAOYSA-N",
"smiles": "OCn1ccnc1"
},
"smiles": "OCn1ccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}