Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C
InChiKey
MITFKUDAZSMAGE-HKARXFIJSA-N
Route Signature
1bbc8a2a010666f1f65fe82b23c2b8361d6f739bc4adf0455659e0e91315e445
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3f4f3c761c7677b5b0a99a0e",
"signature": "1bbc8a2a010666f1f65fe82b23c2b8361d6f739bc4adf0455659e0e91315e445",
"contentHash": "8b31cad988e3e5943cdad3cb4d0c6455a25039f9547e8706dff3743368465a77",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_b116272d6e3c02aeace9da7d",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-104/190",
"moleculeId": "sa_0be7175784e353957fd69124",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_0be7175784e353957fd69124",
"inchikey": "MITFKUDAZSMAGE-HKARXFIJSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19345",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_0be7175784e353957fd69124",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_0be7175784e353957fd69124",
"inchikey": "MITFKUDAZSMAGE-HKARXFIJSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C"
},
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C",
"reactionStepId": "sa_816eb5fddeccdfff4172844b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_816eb5fddeccdfff4172844b",
"reactionHash": "21f9e6c7746634c1f7859aa801e1e7b84fb9d65572c8068ca67d6619dd4f5501"
},
"children": [
{
"id": "19346",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_e0dfa8b6f62c46da04568de9",
"parentId": "19345",
"isLeaf": false,
"molecule": {
"id": "sa_e0dfa8b6f62c46da04568de9",
"inchikey": "VHCHZJNDYFMUOE-CUVVAGTFSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C"
},
"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C",
"reactionStepId": "sa_1b484539d01ce854a57eb8c9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1b484539d01ce854a57eb8c9",
"reactionHash": "c4f46164425e064732cfded169b060748a1c782284ffbee2767884e8b56aa56e"
},
"children": [
{
"id": "19347",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_19352b1cfa6962c31e6d0462",
"parentId": "19346",
"isLeaf": true,
"molecule": {
"id": "sa_19352b1cfa6962c31e6d0462",
"inchikey": "QARVLSVVCXYDNA-UHFFFAOYSA-N",
"smiles": "Brc1ccccc1"
},
"smiles": "Brc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19348",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_df11ce9ea6c4846270f8b79f",
"parentId": "19346",
"isLeaf": false,
"molecule": {
"id": "sa_df11ce9ea6c4846270f8b79f",
"inchikey": "YFOBCDZTWKIRRD-AUSJPIAWSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](N)[C@@H](C)[C@@H]1C"
},
"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](N)[C@@H](C)[C@@H]1C",
"reactionStepId": "sa_db4976e9726070cddb36e32e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_db4976e9726070cddb36e32e",
"reactionHash": "214599501b110a60418c9ebc47933b5b29aaa594e1eed722d527a87eddaba412"
},
"children": [
{
"id": "19349",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_04c50a88932aa2c9d9b979b4",
"parentId": "19348",
"isLeaf": true,
"molecule": {
"id": "sa_04c50a88932aa2c9d9b979b4",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19350",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_9ebadecdc9869a05df6f5ad1",
"parentId": "19348",
"isLeaf": false,
"molecule": {
"id": "sa_9ebadecdc9869a05df6f5ad1",
"inchikey": "MRGHLESPPSWTBD-KHIBUBOWSA-N",
"smiles": "CC(=O)N1c2ccc(Br)cc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"smiles": "CC(=O)N1c2ccc(Br)cc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1",
"reactionStepId": "sa_8da234b76634d21abfbdb1c2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8da234b76634d21abfbdb1c2",
"reactionHash": "514fdf7e49e06ca728b02570c3a5923e1137aa734c1077d9f3fc528663f419b1"
},
"children": [
{
"id": "19351",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_123ecb0061042df7e1bda2e8",
"parentId": "19350",
"isLeaf": false,
"molecule": {
"id": "sa_123ecb0061042df7e1bda2e8",
"inchikey": "GTRGPPLPZVDPHO-CJMONDIMSA-N",
"smiles": "C[C@@H]1[C@@H](NC(=O)OCc2ccccc2)c2cc(Br)ccc2N[C@H]1C1CC1"
},
"smiles": "C[C@@H]1[C@@H](NC(=O)OCc2ccccc2)c2cc(Br)ccc2N[C@H]1C1CC1",
"reactionStepId": "sa_1ce1c1a3019b504575896335",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1ce1c1a3019b504575896335",
"reactionHash": "4e8bbf662889dcf999a77ef31ea755969e7747603009f64d173f35712acaade2"
},
"children": [
{
"id": "19352",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_ba96b4e24cc6cf6db8c579bc",
"parentId": "19351",
"isLeaf": true,
"molecule": {
"id": "sa_ba96b4e24cc6cf6db8c579bc",
"inchikey": "JMYVMOUINOAAPA-UHFFFAOYSA-N",
"smiles": "O=CC1CC1"
},
"smiles": "O=CC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19353",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_539e2854d84b5977b589b0bd",
"parentId": "19351",
"isLeaf": true,
"molecule": {
"id": "sa_539e2854d84b5977b589b0bd",
"inchikey": "QVMNEPDAKLAFOH-KRXBUXKQSA-N",
"smiles": "C/C=C/NC(=O)OCc1ccccc1"
},
"smiles": "C/C=C/NC(=O)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19354",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_e767b11158c9a14a8184595f",
"parentId": "19351",
"isLeaf": true,
"molecule": {
"id": "sa_e767b11158c9a14a8184595f",
"inchikey": "WDFQBORIUYODSI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Br)cc1"
},
"smiles": "Nc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19355",
"routeId": "sa_3f4f3c761c7677b5b0a99a0e",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "19350",
"isLeaf": true,
"molecule": {
"id": "sa_7992c61d309177eaaf95fc6b",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}