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 Signature
9829ba24bc069e1a4a707af6e1a278ac6355b55147eadbfd328522f5da343b89
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0847026g5iddm8h61lie",
"signature": "9829ba24bc069e1a4a707af6e1a278ac6355b55147eadbfd328522f5da343b89",
"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,
"reactionStepId": "b8j59yhmnditw75yzs3haion",
"isLeaf": false,
"molecule": {
"id": "e1bd4xkr7ebffjbko44v15a0",
"inchikey": "VNZBLRSHSWFLKY-UHFFFAOYSA-N",
"smiles": "COc1cc(C#Cc2cncc(C#N)c2)ccc1F"
},
"reactionStep": {
"id": "b8j59yhmnditw75yzs3haion",
"reactionHash": "0f68dcce36ea4a365001465f6d6f745e60a7b050b83cb1eec643aa1be26a2806",
"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\"}"
},
"children": [
{
"id": "cmisc0848026i5iddek3s9dvu",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0848026h5iddgqgcvy8v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0848026j5iddhnolassg",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "j1s5z2500o083x6qrmoik995",
"parentId": "cmisc0848026h5iddgqgcvy8v",
"reactionStepId": "dfywey8rtoq6k4j58dq5n0h5",
"isLeaf": false,
"molecule": {
"id": "j1s5z2500o083x6qrmoik995",
"inchikey": "SHLCOYCEVKUIEW-UHFFFAOYSA-N",
"smiles": "N#Cc1cncc(C#Cc2ccc(F)c(O)c2)c1"
},
"reactionStep": {
"id": "dfywey8rtoq6k4j58dq5n0h5",
"reactionHash": "f2acfeac1d129d3b913fdace1658b03ee816860706994cae2172e91817a5ffc6",
"template": null,
"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\"}"
},
"children": [
{
"id": "cmisc0848026k5iddbcp9qbdy",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "revygo5g125ln02mnkohuz7k",
"parentId": "cmisc0848026j5iddhnolassg",
"reactionStepId": "kvcz0zh8dud6ugpg8gs652al",
"isLeaf": false,
"molecule": {
"id": "revygo5g125ln02mnkohuz7k",
"inchikey": "BHGKLLLDELXBOR-UHFFFAOYSA-N",
"smiles": "C#Cc1cncc(C#N)c1"
},
"reactionStep": {
"id": "kvcz0zh8dud6ugpg8gs652al",
"reactionHash": "751ec72caf5bd2b68deaad11609d0c686bf5af4035c9a0c239c48eb80196e1dd",
"template": null,
"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\"}"
},
"children": [
{
"id": "cmisc0849026m5idde1xqe28m",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "fean8rlh2ojt5ls0ru10bzml",
"parentId": "cmisc0848026k5iddbcp9qbdy",
"reactionStepId": "lcms7lw00wdi70cco67tvkh8",
"isLeaf": false,
"molecule": {
"id": "fean8rlh2ojt5ls0ru10bzml",
"inchikey": "KYRGXHJJVLHTSE-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1cncc(C#N)c1"
},
"reactionStep": {
"id": "lcms7lw00wdi70cco67tvkh8",
"reactionHash": "99f1d17e6016de101f591f26308758af00bf2d27ad5d7d1d06e6ea6b0912bc6d",
"template": null,
"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\"}"
},
"children": [
{
"id": "cmisc0849026p5iddujuspgxr",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc0849026m5idde1xqe28m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0849026q5iddncv3vo3r",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "js0m76qjotznteob3oz2aooy",
"parentId": "cmisc0849026m5idde1xqe28m",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "js0m76qjotznteob3oz2aooy",
"inchikey": "FTFFHWWIPOQCBC-UHFFFAOYSA-N",
"smiles": "N#Cc1cncc(Br)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0848026l5idds5l7if61",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "rmy9dqfd2yrm6kkxoj80g43j",
"parentId": "cmisc0848026j5iddhnolassg",
"reactionStepId": "dm3tae9uguflcti5zdb403e1",
"isLeaf": false,
"molecule": {
"id": "rmy9dqfd2yrm6kkxoj80g43j",
"inchikey": "JDGBFLDXIZQLLT-UHFFFAOYSA-N",
"smiles": "Oc1cc(I)ccc1F"
},
"reactionStep": {
"id": "dm3tae9uguflcti5zdb403e1",
"reactionHash": "53975f108632e990e5b0b824117767961e07257cb93cb904191d65e9218bc279",
"template": null,
"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\"}"
},
"children": [
{
"id": "cmisc0849026n5idd99xx9mz4",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "y2tmedjla49whwjdbgek2by0",
"parentId": "cmisc0848026l5idds5l7if61",
"reactionStepId": "cvzckq6c2q32gk950sflsht5",
"isLeaf": false,
"molecule": {
"id": "y2tmedjla49whwjdbgek2by0",
"inchikey": "QZPDCZSOVJLEKB-UHFFFAOYSA-N",
"smiles": "OB(O)c1cc(I)ccc1F"
},
"reactionStep": {
"id": "cvzckq6c2q32gk950sflsht5",
"reactionHash": "c4932f6ccfdffbd9643bcd64d04c0a1c14564f6f5d068348481b4cbf46e5368a",
"template": null,
"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\"}"
},
"children": [
{
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"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "dtju5e0s1obamr94c3pfvryl",
"parentId": "cmisc0849026n5idd99xx9mz4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0849026s5iddrdta1a55",
"routeId": "cmisc0847026g5iddm8h61lie",
"moleculeId": "uryhvum73xjrmvg0wpxzpzpv",
"parentId": "cmisc0849026n5idd99xx9mz4",
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"isLeaf": true,
"molecule": {
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"inchikey": "KGNQDBQYEBMPFZ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(I)cc1"
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}
]
},
{
"id": "cmisc0849026o5idd7zwvkjlz",
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"molecule": {
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"smiles": "OO"
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}
]
}
]
}
]
}
}