Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C#Cc2cncc(C#N)c2)ccc1F
InChiKey
VNZBLRSHSWFLKY-UHFFFAOYSA-N
Route Content Hash
ada611b5b08c0fd8e0231298e2c2cae81aa2d7cc0c5195d60a0031a1f0cefde9
Route Signature
9829ba24bc069e1a4a707af6e1a278ac6355b55147eadbfd328522f5da343b89
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0847026g5iddm8h61lie",
"signature": "9829ba24bc069e1a4a707af6e1a278ac6355b55147eadbfd328522f5da343b89",
"contentHash": "ada611b5b08c0fd8e0231298e2c2cae81aa2d7cc0c5195d60a0031a1f0cefde9",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0847026f5iddo4h8uzj9",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00502",
"moleculeId": "e1bd4xkr7ebffjbko44v15a0",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "e1bd4xkr7ebffjbko44v15a0",
"inchikey": "VNZBLRSHSWFLKY-UHFFFAOYSA-N",
"smiles": "COc1cc(C#Cc2cncc(C#N)c2)ccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0848026h5iddgqgcvy8v",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "e1bd4xkr7ebffjbko44v15a0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080194647A1;0465;600846\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([F:5])[cH:6][cH:7][c:8]([C:9]#[C:10][c:11]2[cH:12][c:13]([C:14]#[N:15])[cH:16][n:17][cH:18]2)[cH:19]1>CC#N.O=C(O)O.O=CO.[K+].[K+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([F:5])[cH:6][cH:7][c:8]([C:9]#[C:10][c:11]2[cH:12][c:13]([C:14]#[N:15])[cH:16][n:17][cH:18]2)[cH:19]1\"}",
"molecule": {
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"inchikey": "VNZBLRSHSWFLKY-UHFFFAOYSA-N",
"smiles": "COc1cc(C#Cc2cncc(C#N)c2)ccc1F"
},
"children": [
{
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"molecule": {
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"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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},
{
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"metadata": "{\"ID\":\"US20080194647A1;0463;600845\",\"rsmi\":\"I[c:10]1[cH:11][c:12]([OH:13])[c:14]([F:15])[cH:16][cH:17]1.[N:1]#[C:2][c:3]1[cH:4][n:5][cH:6][c:7]([C:8]#[CH:9])[cH:18]1>C1COCCO1.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CCNCC.CCOCC.[Cu]I>[N:1]#[C:2][c:3]1[cH:4][n:5][cH:6][c:7]([C:8]#[C:9][c:10]2[cH:11][c:12]([OH:13])[c:14]([F:15])[cH:16][cH:17]2)[cH:18]1\"}",
"molecule": {
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"inchikey": "SHLCOYCEVKUIEW-UHFFFAOYSA-N",
"smiles": "N#Cc1cncc(C#Cc2ccc(F)c(O)c2)c1"
},
"children": [
{
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"moleculeId": "revygo5g125ln02mnkohuz7k",
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20080194647A1;0196;600762\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[cH:8][n:9][cH:10]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.CCOC(C)=O.F>[CH:1]#[C:2][c:3]1[cH:4][c:5]([C:6]#[N:7])[cH:8][n:9][cH:10]1\"}",
"molecule": {
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"smiles": "C#Cc1cncc(C#N)c1"
},
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{
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"metadata": "{\"ID\":\"US20080194647A1;0194;600761\",\"rsmi\":\"Br[c:7]1[cH:8][c:9]([C:10]#[N:11])[cH:12][n:13][cH:14]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CCN(CC)CC.CCOC(C)=O.[Cu]I.c1ccc([PH]([Pd][PH](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[cH:8][c:9]([C:10]#[N:11])[cH:12][n:13][cH:14]1\"}",
"molecule": {
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"inchikey": "KYRGXHJJVLHTSE-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1cncc(C#N)c1"
},
"children": [
{
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"molecule": {
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"smiles": "C#C[Si](C)(C)C"
},
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{
"id": "cmisc0849026q5iddncv3vo3r",
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"moleculeId": "js0m76qjotznteob3oz2aooy",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "FTFFHWWIPOQCBC-UHFFFAOYSA-N",
"smiles": "N#Cc1cncc(Br)c1"
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]
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{
"id": "cmisc0848026l5idds5l7if61",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "rmy9dqfd2yrm6kkxoj80g43j",
"parentId": "cmisc0848026j5iddhnolassg",
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"metadata": "{\"ID\":\"US20080194647A1;0228;600776\",\"rsmi\":\"OB(O)[c:2]1[c:3]([F:4])[cH:5][cH:6][c:7]([I:8])[cH:9]1.O[OH:1]>C1CCOC1.[Mn+4].[Na+].[O-2].[O-2].O>[OH:1][c:2]1[c:3]([F:4])[cH:5][cH:6][c:7]([I:8])[cH:9]1\"}",
"molecule": {
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"inchikey": "JDGBFLDXIZQLLT-UHFFFAOYSA-N",
"smiles": "Oc1cc(I)ccc1F"
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"children": [
{
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"metadata": "{\"ID\":\"US20080194647A1;0227;600775\",\"rsmi\":\"CC(C)O[B:2]([O:1]C(C)C)[O:3]C(C)C.[cH:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([I:10])[cH:11]1>C1CCOC1.CC1(C)CCCC(C)(C)N1.Cl.[Li]CCCC>[OH:1][B:2]([OH:3])[c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([I:10])[cH:11]1\"}",
"molecule": {
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"smiles": "OB(O)c1cc(I)ccc1F"
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{
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"smiles": "Fc1ccc(I)cc1"
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{
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}
]
}
}