Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncc(Br)cc1-c1nc2cnccc2n1-c1cccc(F)c1F
InChiKey
DVPKOLOHLBMQQP-UHFFFAOYSA-N
Route Content Hash
b7536686b72f5cc185fafda41b56903c6d4ec9ea81469c4f0e1783585bc50fea
Route Signature
8a99889af2e31b8c1a4dc4a031dd06cb62603161d77ea60ee4f5ac6635fae54f
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0axa03xf7qdd8dd2hg2g",
"signature": "8a99889af2e31b8c1a4dc4a031dd06cb62603161d77ea60ee4f5ac6635fae54f",
"contentHash": "b7536686b72f5cc185fafda41b56903c6d4ec9ea81469c4f0e1783585bc50fea",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0axa03xe7qddhdlfo12p",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00499",
"moleculeId": "tdmzg7976grnj1y1czo4bnbn",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tdmzg7976grnj1y1czo4bnbn",
"inchikey": "DVPKOLOHLBMQQP-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1-c1nc2cnccc2n1-c1cccc(F)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0axb03xg7qdd4til2kbb",
"routeId": "cmisc0axa03xf7qdd8dd2hg2g",
"moleculeId": "tdmzg7976grnj1y1czo4bnbn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070254868A1;0252;514954\",\"rsmi\":\"O=C1CCC(=O)N1[Br:6].[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:7][c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][n:15][cH:16]2)[n:17]1-[c:18]1[c:19]([F:20])[c:21]([F:22])[cH:23][cH:24][cH:25]1>CC#N.O=C(O)O.[Na+]>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[cH:7][c:8]1-[c:9]1[n:10][c:11]2[c:12]([cH:13][cH:14][n:15][cH:16]2)[n:17]1-[c:18]1[c:19]([F:20])[c:21]([F:22])[cH:23][cH:24][cH:25]1\"}",
"molecule": {
"id": "tdmzg7976grnj1y1czo4bnbn",
"inchikey": "DVPKOLOHLBMQQP-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1-c1nc2cnccc2n1-c1cccc(F)c1F"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20070254868A1;0251;514953\",\"rsmi\":\"CC(C)(C)[NH:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:11]([cH:12][cH:13][n:14][cH:15]2)[n:16]1-[c:17]1[c:18]([F:19])[c:20]([F:21])[cH:22][cH:23][cH:24]1>CO.Cl.[Na+].O>[NH2:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]2[c:11]([cH:12][cH:13][n:14][cH:15]2)[n:16]1-[c:17]1[c:18]([F:19])[c:20]([F:21])[cH:22][cH:23][cH:24]1\"}",
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"smiles": "Nc1ncccc1-c1nc2cnccc2n1-c1cccc(F)c1F"
},
"children": [
{
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"parentId": "cmisc0axb03xh7qddroco6wkr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070254868A1;0250;514952\",\"rsmi\":\"O=[C:12]([c:11]1[c:6]([NH:5][C:2]([CH3:1])([CH3:3])[CH3:4])[n:7][cH:8][cH:9][cH:10]1)[NH:13][c:14]1[c:15]([NH:20][c:21]2[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][cH:28]2)[cH:16][cH:17][n:18][cH:19]1>C1COCCO1.COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][cH:8][cH:9][cH:10][c:11]1-[c:12]1[n:13][c:14]2[c:15]([cH:16][cH:17][n:18][cH:19]2)[n:20]1-[c:21]1[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][cH:28]1\"}",
"molecule": {
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"smiles": "CC(C)(C)Nc1ncccc1-c1nc2cnccc2n1-c1cccc(F)c1F"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070254868A1;0249;514951\",\"rsmi\":\"F[c:6]1[n:7][cH:8][cH:9][cH:10][c:11]1[C:12](=[O:13])[NH:14][c:15]1[c:16]([NH:17][c:18]2[c:19]([F:20])[c:21]([F:22])[cH:23][cH:24][cH:25]2)[cH:26][cH:27][n:28][cH:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[NH2:5]>CN1CCCC1=O.O>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][c:6]1[n:7][cH:8][cH:9][cH:10][c:11]1[C:12](=[O:13])[NH:14][c:15]1[c:16]([NH:17][c:18]2[c:19]([F:20])[c:21]([F:22])[cH:23][cH:24][cH:25]2)[cH:26][cH:27][n:28][cH:29]1\"}",
"molecule": {
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"inchikey": "GVWZMGAMWQSSML-UHFFFAOYSA-N",
"smiles": "CC(C)(C)Nc1ncccc1C(=O)Nc1cnccc1Nc1cccc(F)c1F"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N"
},
"children": []
},
{
"id": "cmisc0axc03xm7qdd2yo5wqkf",
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"metadata": "{\"ID\":\"US20070254868A1;0248;514950\",\"rsmi\":\"O[C:2](=[O:1])[c:19]1[cH:20][cH:21][cH:22][n:23][c:24]1[F:25].[NH2:3][c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[c:10]([F:11])[cH:12][cH:13][cH:14]2)[cH:15][cH:16][n:17][cH:18]1>CCN(CC)CC.CN(C)C=O.ClCCCl.O.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[c:10]([F:11])[cH:12][cH:13][cH:14]2)[cH:15][cH:16][n:17][cH:18]1)[c:19]1[cH:20][cH:21][cH:22][n:23][c:24]1[F:25]\"}",
"molecule": {
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"inchikey": "BUZABOYCYGZOEP-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cnccc1Nc1cccc(F)c1F)c1cccnc1F"
},
"children": [
{
"id": "cmisc0axc03xn7qddxgy50of8",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070254868A1;0247;514949\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([NH:4][c:5]2[c:6]([F:7])[c:8]([F:9])[cH:10][cH:11][cH:12]2)[cH:13][cH:14][n:15][cH:16]1>CO.[H][H].[Pd]>[NH2:1][c:2]1[c:3]([NH:4][c:5]2[c:6]([F:7])[c:8]([F:9])[cH:10][cH:11][cH:12]2)[cH:13][cH:14][n:15][cH:16]1\"}",
"molecule": {
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"smiles": "Nc1cnccc1Nc1cccc(F)c1F"
},
"children": [
{
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"metadata": "{\"ID\":\"US20070254868A1;0246;514948\",\"rsmi\":\"Cl[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:18][n:17][cH:16][cH:15]1.[NH2:6][c:7]1[c:8]([F:9])[c:10]([F:11])[cH:12][cH:13][cH:14]1>CCO.O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][c:7]2[c:8]([F:9])[c:10]([F:11])[cH:12][cH:13][cH:14]2)[cH:15][cH:16][n:17][cH:18]1\"}",
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"smiles": "O=[N+]([O-])c1cnccc1Nc1cccc(F)c1F"
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{
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{
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{
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
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}
]
}
}