Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1ccc(O)c(CP(=O)(O)O)c1
InChiKey
JQZSRZOWLBWKKV-UHFFFAOYSA-N
Route Signature
ffc79617320642e23cb902147499b29ced8038800e1f0a59a80cb5682badd235
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a2d00ny7qdd36kv6fe8",
"signature": "ffc79617320642e23cb902147499b29ced8038800e1f0a59a80cb5682badd235",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a2d00nx7qdd8z40r4n3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03941",
"moleculeId": "hc6by31dsn5ogsdubotxg26z",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hc6by31dsn5ogsdubotxg26z",
"inchikey": "JQZSRZOWLBWKKV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(CP(=O)(O)O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a2d00nz7qdd1zrajjee",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "hc6by31dsn5ogsdubotxg26z",
"parentId": null,
"reactionStepId": "k4w0g7anjmu5y4a60j0hlph7",
"isLeaf": false,
"molecule": {
"id": "hc6by31dsn5ogsdubotxg26z",
"inchikey": "JQZSRZOWLBWKKV-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(CP(=O)(O)O)c1"
},
"reactionStep": {
"id": "k4w0g7anjmu5y4a60j0hlph7",
"reactionHash": "2164476f58d333350feafb5d80d0cccf833716c11356afcaba127866efde42b5",
"template": null,
"metadata": "{\"ID\":\"US05100654;;247505\",\"rsmi\":\"CC[O:9][P:7]([CH2:6][c:5]1[cH:4][c:3]([CH:2]=[O:1])[cH:14][cH:13][c:11]1[OH:12])(=[O:8])[O:10]CC>Cl>[O:1]=[CH:2][c:3]1[cH:4][c:5]([CH2:6][P:7](=[O:8])([OH:9])[OH:10])[c:11]([OH:12])[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc0a2d00o07qdd5qb5aj9c",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "idswqcipzn218gqx2nnedgcy",
"parentId": "cmisc0a2d00nz7qdd1zrajjee",
"reactionStepId": "fk0xrmlfyieqaddylt82028r",
"isLeaf": false,
"molecule": {
"id": "idswqcipzn218gqx2nnedgcy",
"inchikey": "ASRVNDNKHFMBID-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1cc(C=O)ccc1O)OCC"
},
"reactionStep": {
"id": "fk0xrmlfyieqaddylt82028r",
"reactionHash": "b6f9dbf02fddab33ebdae4bac5419c6abc2a5b3ab3ca54f3b741b9b33a4028c4",
"template": null,
"metadata": "{\"ID\":\"US05100654;;247504\",\"rsmi\":\"CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:16][CH2:17][CH3:18].Cl[CH2:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15]1>CC#N>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][c:7]1[c:8]([OH:9])[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15]1)[O:16][CH2:17][CH3:18]\"}"
},
"children": [
{
"id": "cmisc0a2d00o17qdd92q90ajq",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "qdf1wg14py4uiqnx9y0w7m3j",
"parentId": "cmisc0a2d00o07qdd5qb5aj9c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qdf1wg14py4uiqnx9y0w7m3j",
"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a2e00o27qdder93zofh",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "zsrp71n2huhx4vgxt1em7rf4",
"parentId": "cmisc0a2d00o07qdd5qb5aj9c",
"reactionStepId": "hxom1aaayp58w8juc0k81lnt",
"isLeaf": false,
"molecule": {
"id": "zsrp71n2huhx4vgxt1em7rf4",
"inchikey": "QSHUXGTVMAQMSF-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)c(CCl)c1"
},
"reactionStep": {
"id": "hxom1aaayp58w8juc0k81lnt",
"reactionHash": "f2006ab5d766428e078edc1bcd3ee1c280d497dec18c8f076540f40582f28a6f",
"template": null,
"metadata": "{\"ID\":\"US05100654;;247503\",\"rsmi\":\"O=[CH2:6].[ClH:7].[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:8]([OH:9])[cH:10][cH:11]1>>[O:1]=[CH:2][c:3]1[cH:4][c:5]([CH2:6][Cl:7])[c:8]([OH:9])[cH:10][cH:11]1\"}"
},
"children": [
{
"id": "cmisc0a2e00o37qddzvb1r5o5",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0a2e00o27qdder93zofh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a2e00o47qddxylut67j",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "a928q1fe8egvaewipyehzm4h",
"parentId": "cmisc0a2e00o27qdder93zofh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "a928q1fe8egvaewipyehzm4h",
"inchikey": "VEXZGXHMUGYJMC-UHFFFAOYSA-N",
"smiles": "Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a2e00o57qddwan8d07q",
"routeId": "cmisc0a2d00ny7qdd36kv6fe8",
"moleculeId": "mbtgobzykl39hmmfq44c172v",
"parentId": "cmisc0a2e00o27qdder93zofh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mbtgobzykl39hmmfq44c172v",
"inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}