Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(-c2ccn(CC(C)(C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N
InChiKey
SGRYKUZIFCOETI-UHFFFAOYSA-N
Route Signature
9220c58ae63eac80024ffddea17ff1c745150474912631f5d8abb5bc8dd26ee5
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_080ddca31ff046b4f6afceac",
"signature": "9220c58ae63eac80024ffddea17ff1c745150474912631f5d8abb5bc8dd26ee5",
"contentHash": "6207411dda6bc41cf4472c267c3043ba76aad05675dcd399f3b9dc11e9c9d3b1",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_cb37f04d8aef29545f56ee45",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08806",
"moleculeId": "sa_21a46d53ff1c9248273c920c",
"smiles": "Cc1cc(-c2ccn(CC(C)(C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_21a46d53ff1c9248273c920c",
"inchikey": "SGRYKUZIFCOETI-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccn(CC(C)(C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16482",
"routeId": "sa_080ddca31ff046b4f6afceac",
"moleculeId": "sa_21a46d53ff1c9248273c920c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_21a46d53ff1c9248273c920c",
"inchikey": "SGRYKUZIFCOETI-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2ccn(CC(C)(C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N"
},
"smiles": "Cc1cc(-c2ccn(CC(C)(C)N3C(=O)c4ccccc4C3=O)n2)ccc1C#N",
"reactionStepId": "sa_fb5318a2469c419da9c2c57d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120225867A1;0374;1266235\",\"rsmi\":\"O[CH2:12][C:13]([CH3:14])([CH3:15])[N:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26].[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][nH:11][cH:27][cH:28]2)[cH:29]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][n:11]([CH2:12][C:13]([CH3:14])([CH3:15])[N:16]3[C:17](=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][c:24]4[C:25]3=[O:26])[cH:27][cH:28]2)[cH:29]1\"},\"mapped_reaction_smiles\":\"O[CH2:12][C:13]([CH3:14])([CH3:15])[N:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26].[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][nH:11][cH:27][cH:28]2)[cH:29]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][cH:7][c:8](-[c:9]2[n:10][n:11]([CH2:12][C:13]([CH3:14])([CH3:15])[N:16]3[C:17](=[O:18])[c:19]4[cH:20][cH:21][cH:22][cH:23][c:24]4[C:25]3=[O:26])[cH:27][cH:28]2)[cH:29]1\"}",
"reactionStep": {
"id": "sa_fb5318a2469c419da9c2c57d",
"reactionHash": "79772a57fde1f343885c28aff72ae0e086d2e127f5f722a350aa7e1c2738d178"
},
"children": [
{
"id": "16483",
"routeId": "sa_080ddca31ff046b4f6afceac",
"moleculeId": "sa_5bdfeda62df9b357ddf4ffd7",
"parentId": "16482",
"isLeaf": false,
"molecule": {
"id": "sa_5bdfeda62df9b357ddf4ffd7",
"inchikey": "BVOZNWIHPNVREJ-UHFFFAOYSA-N",
"smiles": "CC(C)(CO)N1C(=O)c2ccccc2C1=O"
},
"smiles": "CC(C)(CO)N1C(=O)c2ccccc2C1=O",
"reactionStepId": "sa_210a351e61239c55861db865",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120225867A1;0372;1266234\",\"rsmi\":\"O1[C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]1=[O:16].[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[NH2:6]>>[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[N:6]1[C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]1=[O:16]\"},\"mapped_reaction_smiles\":\"O1[C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]1=[O:16].[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[NH2:6]>>[CH3:1][C:2]([CH3:3])([CH2:4][OH:5])[N:6]1[C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]1=[O:16]\"}",
"reactionStep": {
"id": "sa_210a351e61239c55861db865",
"reactionHash": "1f3ae2a74d937e1ea6813976fcd5d1d434f6877a9b3a4eb42024d10fa75cf87c"
},
"children": [
{
"id": "16484",
"routeId": "sa_080ddca31ff046b4f6afceac",
"moleculeId": "sa_d118dc406f94b49470897e8a",
"parentId": "16483",
"isLeaf": true,
"molecule": {
"id": "sa_d118dc406f94b49470897e8a",
"inchikey": "CBTVGIZVANVGBH-UHFFFAOYSA-N",
"smiles": "CC(C)(N)CO"
},
"smiles": "CC(C)(N)CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16485",
"routeId": "sa_080ddca31ff046b4f6afceac",
"moleculeId": "sa_df231fc07b563e3b0046b16e",
"parentId": "16483",
"isLeaf": true,
"molecule": {
"id": "sa_df231fc07b563e3b0046b16e",
"inchikey": "LGRFSURHDFAFJT-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2ccccc21"
},
"smiles": "O=C1OC(=O)c2ccccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16486",
"routeId": "sa_080ddca31ff046b4f6afceac",
"moleculeId": "sa_a155a1fa605ec9e9d8aa336e",
"parentId": "16482",
"isLeaf": true,
"molecule": {
"id": "sa_a155a1fa605ec9e9d8aa336e",
"inchikey": "PRGNMBBYZYJVCT-UHFFFAOYSA-N",
"smiles": "Cc1cc(-c2cc[nH]n2)ccc1C#N"
},
"smiles": "Cc1cc(-c2cc[nH]n2)ccc1C#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}