Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc(B(O)O)ccc1OC(C)C
InChiKey
XRMXNOYAZMUWMJ-UHFFFAOYSA-N
Route Content Hash
3a39ca747e0c27100ea563e17e882145179add05d35b592275f936bf5f5ae402
Route Signature
299f3255af8c79c13535f120a8c08e030589f86ce07a0feb3f22125e8ea851cc
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00e402tc19ddjopsnxfq",
"signature": "299f3255af8c79c13535f120a8c08e030589f86ce07a0feb3f22125e8ea851cc",
"contentHash": "3a39ca747e0c27100ea563e17e882145179add05d35b592275f936bf5f5ae402",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d5501tfa8ddiidqjiul",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01763",
"moleculeId": "ll8pd4kbyj1fefxgsvbbp0p0",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ll8pd4kbyj1fefxgsvbbp0p0",
"inchikey": "XRMXNOYAZMUWMJ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(B(O)O)ccc1OC(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00e402td19ddo46vreuh",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "ll8pd4kbyj1fefxgsvbbp0p0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060166997A1;0298;372309\",\"rsmi\":\"CC(C)O[B:13]([O:14]C(C)C)[O:15]C(C)C.I[c:12]1[cH:11][cH:10][c:5]([O:6][CH:7]([CH3:8])[CH3:9])[c:4]([O:3][CH2:2][CH3:1])[cH:16]1>C1CCOC1.[Li]CCCC>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH:7]([CH3:8])[CH3:9])[cH:10][cH:11][c:12]([B:13]([OH:14])[OH:15])[cH:16]1\"}",
"molecule": {
"id": "ll8pd4kbyj1fefxgsvbbp0p0",
"inchikey": "XRMXNOYAZMUWMJ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(B(O)O)ccc1OC(C)C"
},
"children": [
{
"id": "cmisc00e402te19ddb0ole1k4",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "dtju5e0s1obamr94c3pfvryl",
"parentId": "cmisc00e402td19ddo46vreuh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtju5e0s1obamr94c3pfvryl",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"children": []
},
{
"id": "cmisc00e402tf19ddjgtp6zzg",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "ehc7cexickuul2lncdz7f1qe",
"parentId": "cmisc00e402td19ddo46vreuh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060166997A1;0297;372308\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[c:5]([O:6][CH:7]([CH3:8])[CH3:9])[cH:10][cH:11][c:12]([I:13])[cH:14]1>CCOCC.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]([O:6][CH:7]([CH3:8])[CH3:9])[cH:10][cH:11][c:12]([I:13])[cH:14]1\"}",
"molecule": {
"id": "ehc7cexickuul2lncdz7f1qe",
"inchikey": "IUPVTHLHUYVTME-UHFFFAOYSA-N",
"smiles": "CCOc1cc(I)ccc1OC(C)C"
},
"children": [
{
"id": "cmisc00e502tg19ddegqsv8vp",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "i32nxmzm3fjydt9jyg4dpr2x",
"parentId": "cmisc00e402tf19ddjgtp6zzg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060166997A1;0296;372307\",\"rsmi\":\"CC(=O)[O:7][c:6]1[c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:12][cH:11][c:9]([I:10])[cH:8]1>C1CCOC1.CCOCC.CO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Li+].O>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([OH:7])[cH:8][c:9]([I:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "i32nxmzm3fjydt9jyg4dpr2x",
"inchikey": "DWEUYVMOSCQMLJ-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(I)cc1O"
},
"children": [
{
"id": "cmisc00e502ti19ddsizl08zc",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "basu0zm20a75r8xze95ntemh",
"parentId": "cmisc00e502tg19ddegqsv8vp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060166997A1;0295;372306\",\"rsmi\":\"Cl[I:14].[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][cH:13][cH:15]1>CCOCC.ClCCl>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][c:13]([I:14])[cH:15]1\"}",
"molecule": {
"id": "basu0zm20a75r8xze95ntemh",
"inchikey": "WVTZMYJDPNLNPR-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1cc(I)ccc1OC(C)C"
},
"children": [
{
"id": "cmisc00e502tj19ddya37dger",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "bnbb5p7w55nsq0b4w59roy1l",
"parentId": "cmisc00e502ti19ddsizl08zc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060166997A1;0294;372305\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[OH:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][cH:13][cH:14]1>CCOCC.ClCCl.c1ccncc1>[CH3:1][C:2](=[O:3])[O:4][c:5]1[c:6]([O:7][CH:8]([CH3:9])[CH3:10])[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "bnbb5p7w55nsq0b4w59roy1l",
"inchikey": "HRTQOIIYKNVIPL-UHFFFAOYSA-N",
"smiles": "CC(=O)Oc1ccccc1OC(C)C"
},
"children": [
{
"id": "cmisc00e502tl19ddiig3lyns",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc00e502tj19ddya37dger",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc00e502tm19ddib60tjio",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "vp6uz8ntkhf9ovrgtw59y4p2",
"parentId": "cmisc00e502tj19ddya37dger",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vp6uz8ntkhf9ovrgtw59y4p2",
"inchikey": "ZNCUUYCDKVNVJH-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccccc1O"
},
"children": []
}
]
},
{
"id": "cmisc00e502tk19dd36rh4a12",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "koq0yufpgjqmr6nbcpntd95n",
"parentId": "cmisc00e502ti19ddsizl08zc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "koq0yufpgjqmr6nbcpntd95n",
"inchikey": "QZRGKCOWNLSUDK-UHFFFAOYSA-N",
"smiles": "ClI"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00e502th19ddu8zv1ik8",
"routeId": "cmisc00e402tc19ddjopsnxfq",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc00e402tf19ddjgtp6zzg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
}
]
}
]
}
}