Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(NCc2ccccn2)nc(Nc2ccc(F)c(F)c2)c1C
InChiKey
ZCNJGJZONKRKLS-UHFFFAOYSA-N
Route Content Hash
2b381d3381935a547fb557ce1562cb85622b068c5eaf18685360756390865e28
Route Signature
09e4dda6784835b46ecdd1719ad0695994a2e81c7a2f94b13d9a56895df14e99
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0auj03m67qdd2hmv5l70",
"signature": "09e4dda6784835b46ecdd1719ad0695994a2e81c7a2f94b13d9a56895df14e99",
"contentHash": "2b381d3381935a547fb557ce1562cb85622b068c5eaf18685360756390865e28",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0auj03m57qdd242la6h2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09859",
"moleculeId": "owfii2r3hw4x2d7zct0fh8cc",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "owfii2r3hw4x2d7zct0fh8cc",
"inchikey": "ZCNJGJZONKRKLS-UHFFFAOYSA-N",
"smiles": "Cc1nc(NCc2ccccn2)nc(Nc2ccc(F)c(F)c2)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0auj03m67qdd2hmv5l70",
"moleculeId": "owfii2r3hw4x2d7zct0fh8cc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09447051B2;0410;1807505\",\"rsmi\":\"C1CCC([NH:6][c:5]2[c:3]([CH3:4])[c:2]([CH3:1])[n:25][c:16]([NH:17][CH2:18][c:19]3[n:20][cH:21][cH:22][cH:23][cH:24]3)[n:15]2)C1.N[c:7]1[cH:8][c:9]([F:10])[c:11]([F:12])[cH:13][cH:14]1>>[CH3:1][c:2]1[c:3]([CH3:4])[c:5]([NH:6][c:7]2[cH:8][c:9]([F:10])[c:11]([F:12])[cH:13][cH:14]2)[n:15][c:16]([NH:17][CH2:18][c:19]2[n:20][cH:21][cH:22][cH:23][cH:24]2)[n:25]1\"}",
"molecule": {
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"inchikey": "ZCNJGJZONKRKLS-UHFFFAOYSA-N",
"smiles": "Cc1nc(NCc2ccccn2)nc(Nc2ccc(F)c(F)c2)c1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US09447051B2;0381;1807480\",\"rsmi\":\"Cl[c:5]1[c:3]([CH3:4])[c:2]([CH3:1])[n:22][c:13]([NH:14][CH2:15][c:16]2[n:17][cH:18][cH:19][cH:20][cH:21]2)[n:12]1.[NH2:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1>C1COCCO1.CC#N.Cl.O>[CH3:1][c:2]1[c:3]([CH3:4])[c:5]([NH:6][CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11]2)[n:12][c:13]([NH:14][CH2:15][c:16]2[n:17][cH:18][cH:19][cH:20][cH:21]2)[n:22]1\"}",
"molecule": {
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"isLeaf": false,
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"metadata": "{\"ID\":\"US09447051B2;0380;1807479\",\"rsmi\":\"ClO[Cl:6].O=[c:5]1[c:3]([CH3:4])[c:2]([CH3:1])[n:17][c:8]([NH:9][CH2:10][c:11]2[n:12][cH:13][cH:14][cH:15][cH:16]2)[nH:7]1>CN(C)C=O.[P+5]>[CH3:1][c:2]1[c:3]([CH3:4])[c:5]([Cl:6])[n:7][c:8]([NH:9][CH2:10][c:11]2[n:12][cH:13][cH:14][cH:15][cH:16]2)[n:17]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US09447051B2;0379;1807478\",\"rsmi\":\"CS[c:8]1[nH:7][c:5](=[O:6])[c:3]([CH3:4])[c:2]([CH3:1])[n:17]1.[NH2:9][CH2:10][c:11]1[n:12][cH:13][cH:14][cH:15][cH:16]1>CCOCC.CS(C)=O.O>[CH3:1][c:2]1[c:3]([CH3:4])[c:5](=[O:6])[nH:7][c:8]([NH:9][CH2:10][c:11]2[n:12][cH:13][cH:14][cH:15][cH:16]2)[n:17]1\"}",
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"smiles": "Cc1nc(NCc2ccccn2)[nH]c(=O)c1C"
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"metadata": "{\"ID\":\"US09447051B2;0378;1807477\",\"rsmi\":\"I[CH3:1].[S:2]=[c:3]1[nH:4][c:5]([CH3:6])[c:7]([CH3:8])[c:9](=[O:10])[nH:11]1>CC(=O)O.O.[Na+].O>[CH3:1][S:2][c:3]1[n:4][c:5]([CH3:6])[c:7]([CH3:8])[c:9](=[O:10])[nH:11]1\"}",
"molecule": {
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"smiles": "CSc1nc(C)c(C)c(=O)[nH]1"
},
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"isLeaf": true,
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"molecule": {
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"smiles": "CI"
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{
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"metadata": "{\"ID\":\"US09447051B2;0344;1807450\",\"rsmi\":\"CCO[C:5]([CH:3]([C:2](=O)[CH3:1])[CH3:4])=[O:6].[NH2:7][C:8](=[S:9])[NH2:10]>C1CCOC1.CC(C)(C)O.CCO.[K+]>[CH3:1][c:2]1[c:3]([CH3:4])[c:5](=[O:6])[nH:7][c:8](=[S:9])[nH:10]1\"}",
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"smiles": "CCOC(=O)C(C)C(C)=O"
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{
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"molecule": {
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"smiles": "NCc1ccccn1"
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{
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{
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{
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}
}