Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)no2)cc1
InChiKey
DEXXEBTTYKHCES-UHFFFAOYSA-N
Route Content Hash
64a431b175b09d7b86e638225b62f5f36a6bdc2c4095545a8b9e7687968e7564
Route Signature
525d058b943e205aeedd211d3c010f387895fdff0fd158617bc1455c418a9bb7
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a7n017f7qddrykn2u4j",
"signature": "525d058b943e205aeedd211d3c010f387895fdff0fd158617bc1455c418a9bb7",
"contentHash": "64a431b175b09d7b86e638225b62f5f36a6bdc2c4095545a8b9e7687968e7564",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a7n017e7qddt6wfsxqv",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07050",
"moleculeId": "cj3s07gv70y0vypqlke20vns",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cj3s07gv70y0vypqlke20vns",
"inchikey": "DEXXEBTTYKHCES-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)no2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a7o017g7qddlgj3i163",
"routeId": "cmisc0a7n017f7qddrykn2u4j",
"moleculeId": "cj3s07gv70y0vypqlke20vns",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002214A1;0032;1812732\",\"rsmi\":\"O=[C:5](O)[c:4]1[cH:3][cH:2][cH:1][cH:26][cH:25]1.[NH2:6]/[C:7]([c:8]1[cH:9][cH:10][c:11](-[c:12]2[n:13][c:14]3[c:15]([cH:16][cH:17][cH:18][cH:19]3)[nH:20]2)[cH:21][cH:22]1)=[N:23]\\\\[OH:24]>CN(C)C=O.O=C(c1ncc[nH]1)c1ncc[nH]1>[cH:1]1[cH:2][cH:3][c:4](-[c:5]2[n:6][c:7](-[c:8]3[cH:9][cH:10][c:11](-[c:12]4[n:13][c:14]5[c:15]([cH:16][cH:17][cH:18][cH:19]5)[nH:20]4)[cH:21][cH:22]3)[n:23][o:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "cj3s07gv70y0vypqlke20vns",
"inchikey": "DEXXEBTTYKHCES-UHFFFAOYSA-N",
"smiles": "c1ccc(-c2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)no2)cc1"
},
"children": [
{
"id": "cmisc0a7o017h7qdd0sdh4ioh",
"routeId": "cmisc0a7n017f7qddrykn2u4j",
"moleculeId": "mjdyz5iode9et6ylwvmdnm0t",
"parentId": "cmisc0a7o017g7qddlgj3i163",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002214A1;0031;1812731\",\"rsmi\":\"[N:1]#[C:2][c:5]1[cH:6][cH:7][c:8](-[c:9]2[n:10][c:11]3[c:12]([cH:13][cH:14][cH:15][cH:16]3)[nH:17]2)[cH:18][cH:19]1.[NH2:3][OH:4]>CCO.Cl.Cl.O.[Na+].O>[NH2:1]/[C:2](=[N:3]\\\\[OH:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[n:10][c:11]3[c:12]([cH:13][cH:14][cH:15][cH:16]3)[nH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "mjdyz5iode9et6ylwvmdnm0t",
"inchikey": "QFWOEQUMUPOATC-UHFFFAOYSA-N",
"smiles": "N/C(=N\\O)c1ccc(-c2nc3ccccc3[nH]2)cc1"
},
"children": [
{
"id": "cmisc0a7p017j7qddf6y58aqm",
"routeId": "cmisc0a7n017f7qddrykn2u4j",
"moleculeId": "opy2ja3hzoiya70ae0lmcct3",
"parentId": "cmisc0a7o017h7qdd0sdh4ioh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160002214A1;0030;1812730\",\"rsmi\":\"O=[CH:7][c:6]1[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:17][cH:16]1.[NH2:8][c:9]1[c:10]([NH2:15])[cH:11][cH:12][cH:13][cH:14]1>CCO.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][c:9]3[c:10]([cH:11][cH:12][cH:13][cH:14]3)[nH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "opy2ja3hzoiya70ae0lmcct3",
"inchikey": "INIBMZLOCLDDMA-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(-c2nc3ccccc3[nH]2)cc1"
},
"children": [
{
"id": "cmisc0a7p017l7qddv7l0q47b",
"routeId": "cmisc0a7n017f7qddrykn2u4j",
"moleculeId": "aztp4jo10q1u03k2nx4gepsi",
"parentId": "cmisc0a7p017j7qddf6y58aqm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "aztp4jo10q1u03k2nx4gepsi",
"inchikey": "WZWIQYMTQZCSKI-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C=O)cc1"
},
"children": []
},
{
"id": "cmisc0a7p017m7qdd6rqgfq0n",
"routeId": "cmisc0a7n017f7qddrykn2u4j",
"moleculeId": "qn0sfhj5few2q6p4nvgl7ky6",
"parentId": "cmisc0a7p017j7qddf6y58aqm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn0sfhj5few2q6p4nvgl7ky6",
"inchikey": "GEYOCULIXLDCMW-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1N"
},
"children": []
}
]
},
{
"id": "cmisc0a7p017k7qdd25909tf1",
"routeId": "cmisc0a7n017f7qddrykn2u4j",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0a7o017h7qdd0sdh4ioh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
},
{
"id": "cmisc0a7p017i7qddxzutdrm5",
"routeId": "cmisc0a7n017f7qddrykn2u4j",
"moleculeId": "afbr3c7i9ztqhgbzkafydj38",
"parentId": "cmisc0a7o017g7qddlgj3i163",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "afbr3c7i9ztqhgbzkafydj38",
"inchikey": "WPYMKLBDIGXBTP-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccccc1"
},
"children": []
}
]
}
}