Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)OCc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChiKey
BNHHDQIMEOHARO-UHFFFAOYSA-N
Route Signature
af9ba702af590f6e7b173e308271211ca9eecc218e9408233b5825dbe60d97c2
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc09vb000u7qdd7p35t0ih",
"signature": "af9ba702af590f6e7b173e308271211ca9eecc218e9408233b5825dbe60d97c2",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc09vb000t7qdd83gobva3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09949",
"moleculeId": "kl51ggw53qgw0ec3kf9yo0m1",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kl51ggw53qgw0ec3kf9yo0m1",
"inchikey": "BNHHDQIMEOHARO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc09vc000v7qddv17l327v",
"routeId": "cmisc09vb000u7qdd7p35t0ih",
"moleculeId": "kl51ggw53qgw0ec3kf9yo0m1",
"parentId": null,
"reactionStepId": "tbrot626mh87u3u4vbhedosi",
"isLeaf": false,
"molecule": {
"id": "kl51ggw53qgw0ec3kf9yo0m1",
"inchikey": "BNHHDQIMEOHARO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1"
},
"reactionStep": {
"id": "tbrot626mh87u3u4vbhedosi",
"reactionHash": "f4321b0edb7601b111aef97daa6e6bb97eee390a61a3d5f3b02a587ca3751ea5",
"template": null,
"metadata": "{\"ID\":\"US20150139905A1;0671;1690419\",\"rsmi\":\"Cl[C:15](=[O:16])[O:17][c:18]1[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:27][cH:28]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([O:14][C:15](=[O:16])[O:17][c:18]2[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]2)[cH:27][cH:28]1\"}"
},
"children": [
{
"id": "cmisc09vc000w7qddynrqc7xy",
"routeId": "cmisc09vb000u7qdd7p35t0ih",
"moleculeId": "hz4nh8z58u78yvevzqzvk4ye",
"parentId": "cmisc09vc000v7qddv17l327v",
"reactionStepId": "zcqy84uh1fouiepna2jzi0om",
"isLeaf": false,
"molecule": {
"id": "hz4nh8z58u78yvevzqzvk4ye",
"inchikey": "OXNXETVAZHYQFN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1ccc(O)cc1"
},
"reactionStep": {
"id": "zcqy84uh1fouiepna2jzi0om",
"reactionHash": "e5f6ce0b9d6d1d91edcf5f125708d20fb632e96ddf3b92e9a92bcad838b1a50d",
"template": null,
"metadata": "{\"ID\":\"US20150139905A1;0670;1690418\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]1>CCOC(C)=O.CN(C)C=O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][cH:12][c:13]([OH:14])[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc09vc000y7qddae50pta8",
"routeId": "cmisc09vb000u7qdd7p35t0ih",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc09vc000w7qddynrqc7xy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc09vc000z7qddcb12gpr3",
"routeId": "cmisc09vb000u7qdd7p35t0ih",
"moleculeId": "gs0tw9e151y5e2i83a8dqjgt",
"parentId": "cmisc09vc000w7qddynrqc7xy",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gs0tw9e151y5e2i83a8dqjgt",
"inchikey": "BVJSUAQZOZWCKN-UHFFFAOYSA-N",
"smiles": "OCc1ccc(O)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc09vc000x7qddsn8e2ppf",
"routeId": "cmisc09vb000u7qdd7p35t0ih",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisc09vc000v7qddv17l327v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sh2my0ruvn2m5gc9llggwto3",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"reactionStep": null,
"children": []
}
]
}
}