Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCCc2c1nc(N1CCN(Cc3ncc(F)cc3F)CC1)[nH]c2=O
InChiKey
YDGPFYFZYCIASD-UHFFFAOYSA-N
Route Content Hash
8c2fdea68d47eed959a1f89235235ae2cc7a061bb10a6affae477858685bedaf
Route Signature
8ade6dd79821393f7df7b5cd5b7586b8324e53b092cea754c0c9d0ab49e8ddd1
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": "cmisc07zk01od5iddrhla405k",
"signature": "8ade6dd79821393f7df7b5cd5b7586b8324e53b092cea754c0c9d0ab49e8ddd1",
"contentHash": "8c2fdea68d47eed959a1f89235235ae2cc7a061bb10a6affae477858685bedaf",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07zk01oc5iddjjmlc7v1",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01920",
"moleculeId": "ufgtc00d1f930m35eej7u542",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ufgtc00d1f930m35eej7u542",
"inchikey": "YDGPFYFZYCIASD-UHFFFAOYSA-N",
"smiles": "CN1CCCc2c1nc(N1CCN(Cc3ncc(F)cc3F)CC1)[nH]c2=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07zk01oe5idducgfhoqj",
"routeId": "cmisc07zk01od5iddrhla405k",
"moleculeId": "ufgtc00d1f930m35eej7u542",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251348A1;0152;1927399\",\"rsmi\":\"Cl[CH2:14][c:15]1[n:16][cH:17][c:18]([F:19])[cH:20][c:21]1[F:22].[CH3:1][N:2]1[CH2:3][CH2:4][CH2:5][c:6]2[c:7]1[n:8][c:9]([N:10]1[CH2:11][CH2:12][NH:13][CH2:23][CH2:24]1)[nH:25][c:26]2=[O:27]>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][N:2]1[CH2:3][CH2:4][CH2:5][c:6]2[c:7]1[n:8][c:9]([N:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]3[n:16][cH:17][c:18]([F:19])[cH:20][c:21]3[F:22])[CH2:23][CH2:24]1)[nH:25][c:26]2=[O:27]\"}",
"molecule": {
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"inchikey": "YDGPFYFZYCIASD-UHFFFAOYSA-N",
"smiles": "CN1CCCc2c1nc(N1CCN(Cc3ncc(F)cc3F)CC1)[nH]c2=O"
},
"children": [
{
"id": "cmisc07zl01of5iddpo8r46m0",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251348A1;0102;1927386\",\"rsmi\":\"CC(C)(C)OC(=O)[N:13]1[CH2:12][CH2:11][N:10]([c:9]2[n:8][c:7]3[c:6]([c:17](=[O:18])[nH:16]2)[CH2:5][CH2:4][CH2:3][N:2]3[CH3:1])[CH2:15][CH2:14]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][N:2]1[CH2:3][CH2:4][CH2:5][c:6]2[c:7]1[n:8][c:9]([N:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1)[nH:16][c:17]2=[O:18]\"}",
"molecule": {
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"smiles": "CN1CCCc2c1nc(N1CCNCC1)[nH]c2=O"
},
"children": [
{
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"parentId": "cmisc07zl01of5iddpo8r46m0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i71bvs4jbs8dcbyql8whf0bc",
"inchikey": "XMBFEUHAINDBIA-UHFFFAOYSA-N",
"smiles": "CN1CCCc2c1nc(N1CCN(C(=O)OC(C)(C)C)CC1)[nH]c2=O"
},
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}
]
},
{
"id": "cmisc07zl01og5iddha5fcxlx",
"routeId": "cmisc07zk01od5iddrhla405k",
"moleculeId": "wblf0zwn8j8fg89gs0ro6vl5",
"parentId": "cmisc07zk01oe5idducgfhoqj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251348A1;0081;1927379\",\"rsmi\":\"ClC[Cl:7].O[CH2:6][c:5]1[n:4][cH:3][c:2]([F:1])[cH:10][c:8]1[F:9]>CN(C)C=O.O=C(O)O.O=S(Cl)Cl.[Na+]>[F:1][c:2]1[cH:3][n:4][c:5]([CH2:6][Cl:7])[c:8]([F:9])[cH:10]1\"}",
"molecule": {
"id": "wblf0zwn8j8fg89gs0ro6vl5",
"inchikey": "PNRQVTCCNSHPBG-UHFFFAOYSA-N",
"smiles": "Fc1cnc(CCl)c(F)c1"
},
"children": [
{
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"moleculeId": "zurmxuwx4wooridmxqy4luwc",
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"molecule": {
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"smiles": "ClCCl"
},
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{
"id": "cmisc07zl01oj5idd8j606mpf",
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"moleculeId": "m6hq69510fpx4qsbyo973c6o",
"parentId": "cmisc07zl01og5iddha5fcxlx",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20160251348A1;0079;1927378\",\"rsmi\":\"C[O:1][C:2](=O)[c:3]1[n:4][cH:5][c:6]([F:7])[cH:8][c:9]1[F:10]>C1CCOC1.B.[Li+]>[OH:1][CH2:2][c:3]1[n:4][cH:5][c:6]([F:7])[cH:8][c:9]1[F:10]\"}",
"molecule": {
"id": "m6hq69510fpx4qsbyo973c6o",
"inchikey": "XYNXXKCNVYDIET-UHFFFAOYSA-N",
"smiles": "OCc1ncc(F)cc1F"
},
"children": [
{
"id": "cmisc07zl01ok5iddo4nhls4f",
"routeId": "cmisc07zk01od5iddrhla405k",
"moleculeId": "ffxbbfdnfcf5ict19l0o8ux6",
"parentId": "cmisc07zl01oj5idd8j606mpf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251348A1;0077;1927377\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[c:5]1[n:6][cH:7][c:8]([F:9])[cH:10][c:11]1[F:12]>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6][cH:7][c:8]([F:9])[cH:10][c:11]1[F:12]\"}",
"molecule": {
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"inchikey": "IYJHSWYHTRMPJE-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ncc(F)cc1F"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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{
"id": "cmisc07zm01om5idd2yn3e727",
"routeId": "cmisc07zk01od5iddrhla405k",
"moleculeId": "iux9bio50ki1izdj5yq5ara6",
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"molecule": {
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"inchikey": "QKLXAJQKMIWFRC-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ncc(F)cc1F"
},
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}
]
}
]
}
]
}
]
}
}