Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)n1nc(-c2nnc(CC3CCN(C4CCC4)CC3)o2)c2ccccc21
InChiKey
OHUWJCNVHUZNQS-UHFFFAOYSA-N
Route Content Hash
b7ead932a9618cceac8b0cc7ef762cecd3c90f696a26b1c85fb3262a9841e88d
Route Signature
9f6d89998243fe3e5af9f8ab5d49f4843f482f2b53b000b4fd59efe55922a204
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07w601by5iddxjzyzw7y",
"signature": "9f6d89998243fe3e5af9f8ab5d49f4843f482f2b53b000b4fd59efe55922a204",
"contentHash": "b7ead932a9618cceac8b0cc7ef762cecd3c90f696a26b1c85fb3262a9841e88d",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07w601bx5iddk7tvvst1",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01533",
"moleculeId": "igauld9rba93un0s0cnynsb2",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "igauld9rba93un0s0cnynsb2",
"inchikey": "OHUWJCNVHUZNQS-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(-c2nnc(CC3CCN(C4CCC4)CC3)o2)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07w701bz5idd3eauo272",
"routeId": "cmisc07w601by5iddxjzyzw7y",
"moleculeId": "igauld9rba93un0s0cnynsb2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150283125A1;0233;1762146\",\"rsmi\":\"O=[C:10](O)[CH2:11][CH:12]1[CH2:13][CH2:14][N:15]([CH:16]2[CH2:17][CH2:18][CH2:19]2)[CH2:20][CH2:21]1.[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6]([C:7]([NH:8][NH2:9])=[O:22])[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]12>Cl.O=P(Cl)(Cl)Cl>[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6](-[c:7]2[n:8][n:9][c:10]([CH2:11][CH:12]3[CH2:13][CH2:14][N:15]([CH:16]4[CH2:17][CH2:18][CH2:19]4)[CH2:20][CH2:21]3)[o:22]2)[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]12\"}",
"molecule": {
"id": "igauld9rba93un0s0cnynsb2",
"inchikey": "OHUWJCNVHUZNQS-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(-c2nnc(CC3CCN(C4CCC4)CC3)o2)c2ccccc21"
},
"children": [
{
"id": "cmisc07w701c05idd5klz5xt9",
"routeId": "cmisc07w601by5iddxjzyzw7y",
"moleculeId": "b96seu8lvqpf8fd40g6b9arc",
"parentId": "cmisc07w701bz5idd3eauo272",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150283125A1;0128;1762131\",\"rsmi\":\"CO[C:7]([c:6]1[n:5][n:4]([CH:2]([CH3:1])[CH3:3])[c:16]2[c:11]1[cH:12][cH:13][cH:14][cH:15]2)=[O:8].[NH2:9][NH2:10]>CCO.O>[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6]([C:7](=[O:8])[NH:9][NH2:10])[c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]12\"}",
"molecule": {
"id": "b96seu8lvqpf8fd40g6b9arc",
"inchikey": "BAEDQXBJADGOGB-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(C(=O)NN)c2ccccc21"
},
"children": [
{
"id": "cmisc07w801c25idd3q5ixoms",
"routeId": "cmisc07w601by5iddxjzyzw7y",
"moleculeId": "yvoyo9gm07nmcdybg7dsyblm",
"parentId": "cmisc07w701c05idd5klz5xt9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yvoyo9gm07nmcdybg7dsyblm",
"inchikey": "YGAMTVAJKORPIZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1nn(C(C)C)c2ccccc12"
},
"children": []
},
{
"id": "cmisc07w801c35iddzu6dv9w2",
"routeId": "cmisc07w601by5iddxjzyzw7y",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc07w701c05idd5klz5xt9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
},
{
"id": "cmisc07w801c15iddzd5cv94t",
"routeId": "cmisc07w601by5iddxjzyzw7y",
"moleculeId": "ujqwnj5ay9yiipzaavi3mnkl",
"parentId": "cmisc07w701bz5idd3eauo272",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150283125A1;0172;1762135\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][CH:5]1[CH2:6][CH2:7][N:8]([CH:9]2[CH2:10][CH2:11][CH2:12]2)[CH2:13][CH2:14]1>C1CCOC1.Cl.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[CH2:4][CH:5]1[CH2:6][CH2:7][N:8]([CH:9]2[CH2:10][CH2:11][CH2:12]2)[CH2:13][CH2:14]1\"}",
"molecule": {
"id": "ujqwnj5ay9yiipzaavi3mnkl",
"inchikey": "RCSURIYLKXYRRU-UHFFFAOYSA-N",
"smiles": "O=C(O)CC1CCN(C2CCC2)CC1"
},
"children": [
{
"id": "cmisc07w801c45idd03pld185",
"routeId": "cmisc07w601by5iddxjzyzw7y",
"moleculeId": "goorbit1p9trcekex3xlyqtc",
"parentId": "cmisc07w801c15iddzd5cv94t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150283125A1;0168;1762134\",\"rsmi\":\"O=[C:11]1[CH2:12][CH2:13][CH2:14]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][CH2:9][NH:10][CH2:15][CH2:16]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][CH2:9][N:10]([CH:11]2[CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16]1\"}",
"molecule": {
"id": "goorbit1p9trcekex3xlyqtc",
"inchikey": "DHWLNBVEXJLRBF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CCN(C2CCC2)CC1"
},
"children": [
{
"id": "cmisc07w801c55iddu9nd2k4l",
"routeId": "cmisc07w601by5iddxjzyzw7y",
"moleculeId": "huhl5tv0641i24731r87107m",
"parentId": "cmisc07w801c45idd03pld185",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "huhl5tv0641i24731r87107m",
"inchikey": "IHSUFLCKRIHFGY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CCNCC1"
},
"children": []
},
{
"id": "cmisc07w801c65idd9x0ykooc",
"routeId": "cmisc07w601by5iddxjzyzw7y",
"moleculeId": "qlm9amakenn29k37t0astzhb",
"parentId": "cmisc07w801c45idd03pld185",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qlm9amakenn29k37t0astzhb",
"inchikey": "SHQSVMDWKBRBGB-UHFFFAOYSA-N",
"smiles": "O=C1CCC1"
},
"children": []
}
]
}
]
}
]
}
}