Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC/C=C/[C@H]1CC[C@H](C(C(=O)O)C(=O)O)CC1
InChiKey
YZMFVSLSJPXNIL-JAMNQJKOSA-N
Route Signature
656ed8e915e45bad9f46f8094bcfc434c1a3fea8f423d960275563163d1c4e0e
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_64225b1465a3103af0935e7b",
"signature": "656ed8e915e45bad9f46f8094bcfc434c1a3fea8f423d960275563163d1c4e0e",
"contentHash": "8a6043f26023b14f19cc34fe8a924e9875224f14c57d14be2bf71a43e7d3f2c5",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_0c3971e7c2841e452c55dd20",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-019/190",
"moleculeId": "sa_186503010070c822dfce7ef0",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C(=O)O)C(=O)O)CC1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_186503010070c822dfce7ef0",
"inchikey": "YZMFVSLSJPXNIL-JAMNQJKOSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C(=O)O)C(=O)O)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18267",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_186503010070c822dfce7ef0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_186503010070c822dfce7ef0",
"inchikey": "YZMFVSLSJPXNIL-JAMNQJKOSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C(=O)O)C(=O)O)CC1"
},
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C(=O)O)C(=O)O)CC1",
"reactionStepId": "sa_d6398566c03e6cbe6ff689ed",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d6398566c03e6cbe6ff689ed",
"reactionHash": "74bfd740038f5805567c7d0aa18689ff6e2a797c9d88b45a712534d4c0c12deb"
},
"children": [
{
"id": "18268",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_afaca116b303dc7d01346819",
"parentId": "18267",
"isLeaf": true,
"molecule": {
"id": "sa_afaca116b303dc7d01346819",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"smiles": "CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18269",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_3c36a688fd3097e5e33b6033",
"parentId": "18267",
"isLeaf": false,
"molecule": {
"id": "sa_3c36a688fd3097e5e33b6033",
"inchikey": "LIZPTYUNZZIFEC-NSNWMRLLSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C#N)C(=O)OCC)CC1"
},
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C#N)C(=O)OCC)CC1",
"reactionStepId": "sa_27189184955b53786941c894",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_27189184955b53786941c894",
"reactionHash": "0b448bbb9b30abac204b4678cc64405cf0168603a04c239985d6224baa78b153"
},
"children": [
{
"id": "18270",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_305d117acf32c2bd57ea9664",
"parentId": "18269",
"isLeaf": false,
"molecule": {
"id": "sa_305d117acf32c2bd57ea9664",
"inchikey": "VWBLDWXMLOVDGK-UNGVOCDDSA-N",
"smiles": "CCC/C=C/C1CCC(=C(C#N)C(=O)OCC)CC1"
},
"smiles": "CCC/C=C/C1CCC(=C(C#N)C(=O)OCC)CC1",
"reactionStepId": "sa_cc27939503e74b530b645cbe",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_cc27939503e74b530b645cbe",
"reactionHash": "34d301d49c10356674f1d15fdf20d117698d2a4188b2bee6c18e51702b96a01a"
},
"children": [
{
"id": "18271",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_888b8e3f6dced76220652fb7",
"parentId": "18270",
"isLeaf": false,
"molecule": {
"id": "sa_888b8e3f6dced76220652fb7",
"inchikey": "BTDUFFIVVRZWLJ-SNAWJCMRSA-N",
"smiles": "CCC/C=C/C1CCC(=O)CC1"
},
"smiles": "CCC/C=C/C1CCC(=O)CC1",
"reactionStepId": "sa_2833b985b2800308f5fcbee7",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2833b985b2800308f5fcbee7",
"reactionHash": "c0f95cfa956cac8bbb9b6bdbf8409f45a26fff5c558ccbff4ac109953311e039"
},
"children": [
{
"id": "18272",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_0a7c21c39e9cdf8d68edd1c3",
"parentId": "18271",
"isLeaf": false,
"molecule": {
"id": "sa_0a7c21c39e9cdf8d68edd1c3",
"inchikey": "PFMAHTFPRKOLNO-UHFFFAOYSA-N",
"smiles": "CCCC#CC1CCC2(CC1)OCCO2"
},
"smiles": "CCCC#CC1CCC2(CC1)OCCO2",
"reactionStepId": "sa_bafb477ce0f0bace9ad0b2fc",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_bafb477ce0f0bace9ad0b2fc",
"reactionHash": "722e45a825f867bd9fb26d352dc69cd9b1f4be0901b22845551eb5d426dda22f"
},
"children": [
{
"id": "18273",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_90353988e5c1d8488d787ef8",
"parentId": "18272",
"isLeaf": true,
"molecule": {
"id": "sa_90353988e5c1d8488d787ef8",
"inchikey": "KLQRERRXSGHFPC-UHFFFAOYSA-N",
"smiles": "C#CC1CCC2(CC1)OCCO2"
},
"smiles": "C#CC1CCC2(CC1)OCCO2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18274",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_9ed54904b913e300c89f5d33",
"parentId": "18272",
"isLeaf": true,
"molecule": {
"id": "sa_9ed54904b913e300c89f5d33",
"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"smiles": "[Li][CH2]CCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18275",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_065e13191da7c2aa80ed8ce8",
"parentId": "18270",
"isLeaf": true,
"molecule": {
"id": "sa_065e13191da7c2aa80ed8ce8",
"inchikey": "ZIUSEGSNTOUIPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC#N"
},
"smiles": "CCOC(=O)CC#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18276",
"routeId": "sa_64225b1465a3103af0935e7b",
"moleculeId": "sa_89fc46643746b8820288e4b4",
"parentId": "18267",
"isLeaf": true,
"molecule": {
"id": "sa_89fc46643746b8820288e4b4",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"smiles": "[OH-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}