Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(COC(c3ccccc3)c3ccccc3)CC1)O2
InChiKey
XMYPWOILAOZAFS-UHFFFAOYSA-N
Route Content Hash
a70bd319a162cddf21792d363d388f1ab7dd7d5ab2fa8f45cf78b9812d9103a5
Route Signature
deb46453960f6bc7b84eabe4bc71c415fb6e4308d309f510aea31f73f3ca2922
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": "cmisc0a0b00gx7qdd4bnr79ee",
"signature": "deb46453960f6bc7b84eabe4bc71c415fb6e4308d309f510aea31f73f3ca2922",
"contentHash": "a70bd319a162cddf21792d363d388f1ab7dd7d5ab2fa8f45cf78b9812d9103a5",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0b00gw7qddpf0ld83g",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07297",
"moleculeId": "d1zyhnkls3wfhsbfprny903i",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "d1zyhnkls3wfhsbfprny903i",
"inchikey": "XMYPWOILAOZAFS-UHFFFAOYSA-N",
"smiles": "Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(COC(c3ccccc3)c3ccccc3)CC1)O2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0b00gy7qddd75hkkg2",
"routeId": "cmisc0a0b00gx7qdd4bnr79ee",
"moleculeId": "d1zyhnkls3wfhsbfprny903i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06172085B2;;497803\",\"rsmi\":\"Br[CH2:10][C:8]1([CH3:9])[CH2:7][c:6]2[c:5]([c:3]([CH3:4])[c:2]([CH3:1])[c:35]([NH2:36])[c:33]2[CH3:34])[O:32]1.[NH:11]1[CH2:12][CH2:13][CH:14]([CH2:15][O:16][CH:17]([c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[CH2:30][CH2:31]1>CCN(CC)CC.O>[CH3:1][c:2]1[c:3]([CH3:4])[c:5]2[c:6]([c:33]([CH3:34])[c:35]1[NH2:36])[CH2:7][C:8]([CH3:9])([CH2:10][N:11]1[CH2:12][CH2:13][CH:14]([CH2:15][O:16][CH:17]([c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[CH2:30][CH2:31]1)[O:32]2\"}",
"molecule": {
"id": "d1zyhnkls3wfhsbfprny903i",
"inchikey": "XMYPWOILAOZAFS-UHFFFAOYSA-N",
"smiles": "Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCC(COC(c3ccccc3)c3ccccc3)CC1)O2"
},
"children": [
{
"id": "cmisc0a0b00gz7qddrmxvbuub",
"routeId": "cmisc0a0b00gx7qdd4bnr79ee",
"moleculeId": "qr0kd3kp8h2nmpxsvgx338lq",
"parentId": "cmisc0a0b00gy7qddd75hkkg2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qr0kd3kp8h2nmpxsvgx338lq",
"inchikey": "INMWNYMWBXAGKL-UHFFFAOYSA-N",
"smiles": "Cc1c(C)c2c(c(C)c1N)CC(C)(CBr)O2"
},
"children": []
},
{
"id": "cmisc0a0b00h07qddfu84i2or",
"routeId": "cmisc0a0b00gx7qdd4bnr79ee",
"moleculeId": "ljktvfkmvwh6otil5iragnnw",
"parentId": "cmisc0a0b00gy7qddd75hkkg2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06172085B2;;497747\",\"rsmi\":\"O[CH:5]([c:4]1[cH:3][cH:2][cH:1][cH:21][cH:20]1)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[OH:6][CH2:7][CH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1>CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.Cc1ccccc1.[Na+].O>[cH:1]1[cH:2][cH:3][c:4]([CH:5]([O:6][CH2:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][cH:21]1\"}",
"molecule": {
"id": "ljktvfkmvwh6otil5iragnnw",
"inchikey": "BSSMSDMDCCVWTE-UHFFFAOYSA-N",
"smiles": "c1ccc(C(OCC2CCNCC2)c2ccccc2)cc1"
},
"children": [
{
"id": "cmisc0a0b00h17qddvj41z4m6",
"routeId": "cmisc0a0b00gx7qdd4bnr79ee",
"moleculeId": "g5romer9d7zoeyfd2hzl8o18",
"parentId": "cmisc0a0b00h07qddfu84i2or",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g5romer9d7zoeyfd2hzl8o18",
"inchikey": "QILSFLSDHQAZET-UHFFFAOYSA-N",
"smiles": "OC(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisc0a0c00h27qdd1mf74d8c",
"routeId": "cmisc0a0b00gx7qdd4bnr79ee",
"moleculeId": "x3pcwiy7bktp3anyjc6j1w6w",
"parentId": "cmisc0a0b00h07qddfu84i2or",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x3pcwiy7bktp3anyjc6j1w6w",
"inchikey": "XBXHCBLBYQEYTI-UHFFFAOYSA-N",
"smiles": "OCC1CCNCC1"
},
"children": []
}
]
}
]
}
}