Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1ncc2c(NC3CCCCC3)c(C=NO)cnc21
InChiKey
ZLDOLZNNCXXDIU-UHFFFAOYSA-N
Route Content Hash
16b681923dd3bbe0240c1b746cd3b935b3d93a2ca8126a7141c4e7c8f8ac7082
Route Signature
90285ed13e6268342e787e7f0ee13295440e1a730b7a89bce88561a3edd665da
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": "cmisc00at02g219ddj19wsm1g",
"signature": "90285ed13e6268342e787e7f0ee13295440e1a730b7a89bce88561a3edd665da",
"contentHash": "16b681923dd3bbe0240c1b746cd3b935b3d93a2ca8126a7141c4e7c8f8ac7082",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d2t01iua8ddt0x7ba4o",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07028",
"moleculeId": "vok2htwo95v86lh797yv7qxx",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vok2htwo95v86lh797yv7qxx",
"inchikey": "ZLDOLZNNCXXDIU-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CCCCC3)c(C=NO)cnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00au02g319ddepkljn3g",
"routeId": "cmisc00at02g219ddj19wsm1g",
"moleculeId": "vok2htwo95v86lh797yv7qxx",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130403A1;0451;1061986\",\"rsmi\":\"O=[CH:16][c:15]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:21]2[n:20][cH:19]1.[NH2:17][OH:18]>CC(=O)O.CCO.Cl.[Na+]>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]3)[c:15]([CH:16]=[N:17][OH:18])[cH:19][n:20][c:21]12\"}",
"molecule": {
"id": "vok2htwo95v86lh797yv7qxx",
"inchikey": "ZLDOLZNNCXXDIU-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CCCCC3)c(C=NO)cnc21"
},
"children": [
{
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"routeId": "cmisc00at02g219ddj19wsm1g",
"moleculeId": "wl02pdo3buczi8kzexjrkx7r",
"parentId": "cmisc00au02g319ddepkljn3g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130403A1;0429;1061985\",\"rsmi\":\"CON(C)[C:16]([c:15]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:20]2[n:19][cH:18]1)=[O:17]>COCCO[AlH]OCCOC.Cc1ccccc1.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+]>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]3)[c:15]([CH:16]=[O:17])[cH:18][n:19][c:20]12\"}",
"molecule": {
"id": "wl02pdo3buczi8kzexjrkx7r",
"inchikey": "CNVLMDFXPQEMJS-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CCCCC3)c(C=O)cnc21"
},
"children": [
{
"id": "cmisc00au02g619ddjti5ekhz",
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"parentId": "cmisc00au02g419dda3m74367",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130403A1;0397;1061982\",\"rsmi\":\"O[C:16]([c:15]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:24]2[n:23][cH:22]1)=[O:17].[NH:18]([CH3:19])[O:20][CH3:21]>CCN=C=NCCCN(C)C.CN(C)C=O.CN1CCOCC1.Cl.Cl.O.Oc1cccc2[nH]nnc12>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]3)[c:15]([C:16](=[O:17])[N:18]([CH3:19])[O:20][CH3:21])[cH:22][n:23][c:24]12\"}",
"molecule": {
"id": "i3z6qj60odlaaep2izijy6pt",
"inchikey": "ZUMKRXJCMSCTJW-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CCCCC3)c(C(=O)N(C)OC)cnc21"
},
"children": [
{
"id": "cmisc00au02g719ddol05bzkr",
"routeId": "cmisc00at02g219ddj19wsm1g",
"moleculeId": "opz5ah013sjcgnh9xezwb7g2",
"parentId": "cmisc00au02g619ddjti5ekhz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130403A1;0378;1061981\",\"rsmi\":\"CC[O:18][C:16]([c:15]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:21]2[n:20][cH:19]1)=[O:17]>CCO.O.[Na+].O>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]3)[c:15]([C:16](=[O:17])[OH:18])[cH:19][n:20][c:21]12\"}",
"molecule": {
"id": "opz5ah013sjcgnh9xezwb7g2",
"inchikey": "NZPHRHYVEFSWFF-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CCCCC3)c(C(=O)O)cnc21"
},
"children": [
{
"id": "cmisc00au02g919ddelx3x0se",
"routeId": "cmisc00at02g219ddj19wsm1g",
"moleculeId": "l1k58ce51n1o3948973cpsvi",
"parentId": "cmisc00au02g719ddol05bzkr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110130403A1;0350;1061977\",\"rsmi\":\"Cl[c:11]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:7][n:8][c:9]2[c:10]1[cH:19][n:20][n:21]2[CH2:22][CH3:23].[NH2:12][CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]1>CC#N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]2[c:10]([c:11]1[NH:12][CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18]1)[cH:19][n:20][n:21]2[CH2:22][CH3:23]\"}",
"molecule": {
"id": "l1k58ce51n1o3948973cpsvi",
"inchikey": "DDAUUBIDZKMIDP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2c(cnn2CC)c1NC1CCCCC1"
},
"children": [
{
"id": "cmisc00av02ga19ddmjelkbju",
"routeId": "cmisc00at02g219ddj19wsm1g",
"moleculeId": "k69tbu1aeqnwlh2yibtvry3s",
"parentId": "cmisc00au02g919ddelx3x0se",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "k69tbu1aeqnwlh2yibtvry3s",
"inchikey": "RCQMGWFLFNPCJC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2c(cnn2CC)c1Cl"
},
"children": []
},
{
"id": "cmisc00av02gb19ddi3gfyrjj",
"routeId": "cmisc00at02g219ddj19wsm1g",
"moleculeId": "umtp6h6979mn2qbrbxbvmvik",
"parentId": "cmisc00au02g919ddelx3x0se",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "umtp6h6979mn2qbrbxbvmvik",
"inchikey": "PAFZNILMFXTMIY-UHFFFAOYSA-N",
"smiles": "NC1CCCCC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00au02g819ddpmgl7mrq",
"routeId": "cmisc00at02g219ddj19wsm1g",
"moleculeId": "dk2sl6ibnebitzqnh68xhjp8",
"parentId": "cmisc00au02g619ddjti5ekhz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dk2sl6ibnebitzqnh68xhjp8",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00au02g519ddcswt5278",
"routeId": "cmisc00at02g219ddj19wsm1g",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc00au02g319ddepkljn3g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
}