Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ccc(C2(CC3c4ccccc4Sc4ccccc43)NC(=O)NC2=O)cc1
InChiKey
BJQXQUCQLLCHDW-UHFFFAOYSA-N
Route Content Hash
bf7e24a2b070a903bd3552a790c8d40eb5e83f86e3e1ccd01388010c584fd5d3
Route Signature
0dc835d977a1e9ceff5dc8a256bf10876bcaa5a0a6bdec332ffde7fbb2f1357b
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09vu00267qdde0rof0nw",
"signature": "0dc835d977a1e9ceff5dc8a256bf10876bcaa5a0a6bdec332ffde7fbb2f1357b",
"contentHash": "bf7e24a2b070a903bd3552a790c8d40eb5e83f86e3e1ccd01388010c584fd5d3",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vu00257qdddzxy5kiv",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09635",
"moleculeId": "h2o1sizw0xrutgqponve0ogr",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "h2o1sizw0xrutgqponve0ogr",
"inchikey": "BJQXQUCQLLCHDW-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C2(CC3c4ccccc4Sc4ccccc43)NC(=O)NC2=O)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09vu00277qdduilnp4xw",
"routeId": "cmisc09vu00267qdde0rof0nw",
"moleculeId": "h2o1sizw0xrutgqponve0ogr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05891899;;437896\",\"rsmi\":\"O=[C:24](O)[OH:25].[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7]([CH2:8][CH:9]2[c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]3[S:16][c:17]3[c:18]2[cH:19][cH:20][cH:21][cH:22]3)=[O:28])[cH:29][cH:30]1.[N:26]#[CH:27].[NH3:23]>CCO.O.[K+].N>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7]2([CH2:8][CH:9]3[c:10]4[cH:11][cH:12][cH:13][cH:14][c:15]4[S:16][c:17]4[c:18]3[cH:19][cH:20][cH:21][cH:22]4)[NH:23][C:24](=[O:25])[NH:26][C:27]2=[O:28])[cH:29][cH:30]1\"}",
"molecule": {
"id": "h2o1sizw0xrutgqponve0ogr",
"inchikey": "BJQXQUCQLLCHDW-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C2(CC3c4ccccc4Sc4ccccc43)NC(=O)NC2=O)cc1"
},
"children": [
{
"id": "cmisc09vv00287qddtmlxt5cb",
"routeId": "cmisc09vu00267qdde0rof0nw",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc09vu00277qdduilnp4xw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc09vv00297qdd9a3owgsk",
"routeId": "cmisc09vu00267qdde0rof0nw",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc09vu00277qdduilnp4xw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc09vv002a7qddajw6iwuv",
"routeId": "cmisc09vu00267qdde0rof0nw",
"moleculeId": "ad9g9hx5mkren9hl602v7py1",
"parentId": "cmisc09vu00277qdduilnp4xw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05891899;;437895\",\"rsmi\":\"CCOC(=O)[CH:9]([C:7]([c:6]1[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:25][cH:24]1)=[O:8])[CH:10]1[c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]2[S:17][c:18]2[c:19]1[cH:20][cH:21][cH:22][cH:23]2>CCOCC.CS(C)=O.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][CH:10]2[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[S:17][c:18]3[c:19]2[cH:20][cH:21][cH:22][cH:23]3)[cH:24][cH:25]1\"}",
"molecule": {
"id": "ad9g9hx5mkren9hl602v7py1",
"inchikey": "CKMPSPPPGHGSFW-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(=O)CC2c3ccccc3Sc3ccccc32)cc1"
},
"children": [
{
"id": "cmisc09vv002c7qddwxrsuy87",
"routeId": "cmisc09vu00267qdde0rof0nw",
"moleculeId": "tsv0x8cfgdu9e4hz18n0x6pj",
"parentId": "cmisc09vv002a7qddajw6iwuv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tsv0x8cfgdu9e4hz18n0x6pj",
"inchikey": "VLVGVVJQIBMWMA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C(=O)c1ccc(C#N)cc1)C1c2ccccc2Sc2ccccc21"
},
"children": []
}
]
},
{
"id": "cmisc09vv002b7qddc4z9sx4p",
"routeId": "cmisc09vu00267qdde0rof0nw",
"moleculeId": "tzyep6cd0nlfta4u9d847w6s",
"parentId": "cmisc09vu00277qdduilnp4xw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tzyep6cd0nlfta4u9d847w6s",
"inchikey": "BVKZGUZCCUSVTD-UHFFFAOYSA-N",
"smiles": "O=C(O)O"
},
"children": []
}
]
}
}